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Dr Khurshid Ayub

Dr Khurshid Ayub

Tenured Professor//Head of Department

Area of Interest: Materials Chemistry, Computational Chemistry

Email: [email protected]

HEC Approved PhD Supervisor

Academics / Degrees

  • PhD, University of Victoria, Victoria, B.C., Canada, 2008
  • M.Sc., University of the Punjab, Pakistan, 2002
  • B.Sc., University of the Punjab, Pakistan, 1999

Profile / Bio

PROFESSIONAL AND RESEARCH EXPERIENCE

  • April  2018 till now: Tenured Associate Professor, Department of Chemistry, COMSATS University
    Islamabad, Abbottabad Campus.
  • October  2010 – April 2018: Assistant Professor, Department of Chemistry, COMSATS
    Institute of Information Technology, Abbottabad Campus
  • January  2009-October 2010: Post Doctoral Fellow, Department of Chemistry, Queens’
    University, Kingston, Canada

Invited Talks

  • Differential Permeability of
    Proton Isotopes through B and N Doped Graphene Membranes
    ” International Conference on Green and Sustainable
    Chemical Sciences 2018, 03-04 March 2018 (Keynote Speaker)
  • Alkalides and Metallides;
    Violating the General Design Prinicple
    ”. 3rd International conference on “Recent Trends in
    Chemistry” Allama Iqbal Open University, November 23-24, 2017
  •  “Kinetics, thermodynamics and non-linear
    optical properties of Alkali metal doped X12Y12 nano-cages”
    National Center of Excellence in Physical Chemistry,
    University of Peshawar. December 01, 2016
  •  “Alkali metal doped nano-structures: efficient
    non-linear optical materials” 2nd
    International Chemistry Conference: Recent Trends in
    Chemistry, Allama Iqbal Open University, Islamabad. November 24-25, 2016
  • “Photoswitchable
    Frustrated Lewis Pairs:Potential Applicants in Controlled Hydrogenation
    homogeneous Catalysis and Hydrogen Storage”
     COMSATS
    Abbottabad, October 28, 2015
  •  “Rational Design of de-Vries Like FLCs for
    Display Applications
    ” Tsinghua
    University, Beijing China, May 27, 2012
  •  “Chemistry with Limited Resources:  Computational Chemistry. An Introduction of
    Molecular Dynamics
    Abdul Wali Khan University, Mardan, Pakistan. March
    29, 2011.
  • Developing Rational Design
    Strategy for de Vries Like Liquid crystals
    ” Abdul Wali Khan University, Mardan, Pakistan. March 30, 2011.
  • Understanding the theoretical models for better solving the practical
    problems in chemical sciences
    ” Ist National workshop on Computational Chemistry and
    Drug Designin, University of Science and Technology, Bannu, December 19-20,
    2018
  • Nonlinear optical response
    of exohedral and endohedral alkali metal doped X12Y12 nanoclusters
    ” Modern Trends in Chemistry and Energy Technologies,
    COMSATS University, Lahore Campus, October 22-23, 2018.

Resource person in workshop/conferences

  • “Computational chemistry workshop” organized
    by Forman Christian College University, 20-22 January 2016, A New Approach to
    Understanding and Solving Chemical Problems.
    Title “Modeling reaction intermediates and transition states
  • Understanding the theoretical models for better solving the practical
    problems in chemical sciences
    ” Ist National workshop on Computational Chemistry and
    Drug Designin, University of Science and Technology, Bannu, December 19-20,
    2018
  • Introduction to
    Computational Chemistry and Drawing Tools
    ” 2nd National Workshop on Basic Tools in Bioinformatics:
    Molecular Modeling, Government College University Lahore, March 07-08, 2019
  • Essential Computational
    Chemistry for Experimentalist using DFT
    ” 2nd National Workshop on Basic Tools in Bioinformatics:
    Molecular Modeling, Government College University Lahore, March 07-08, 2019

Conference Talks

  • Khurshid Ayub, Reginald H. Mitchell. VIVA
    II NMR Symposium June 20-21, 2008. Synthesis, Kinetics and NMR Properties of
    Cyclophanediene-Dihydropyrene Photoswitches.(Opening talk)
  • Khurshid Ayub, Robert P Lemieux, Qingxiang Song, Jeffery C Roberts, Dorothee
    Nonnemacher, Nadia Kapernaum and Frank Giesselmann. 9th
    International and 21st National Chemistry Conference February 7-9
    2011,

    Design of “de Vries like” Liquid Crystals by
    Frustration between SmA and SmC Promoting Elements (Lecture)
     
  • Khurshid Ayub and Robert P. Lemieux., 93rd Canadian Chemistry Conference
    and Exhibition, May 29 – June 2, 2010. Mesogenic Dopants Based on
    Axially Chiral Dinitrobiphenyl Core.
  • Fatima Wasim, Tariq Mahmood, Khurshid Ayub,
    14th EurAsia Chemistry Conference, December 15-18, 2016,
    An
    accurate cost effective DFT approach to study the sensing behaviour of
    polypyrrole towards nitrate ion in gas and aqueous phases

 

Research Interests

Research in
my group is multidisciplinary but only through computational tools. We study a
range of topics in chemistry. Currently the research projects are based on the
following themes

  • Translational dynamics
  • Non-bonding
    interactions
  • Transition metal
    catalysis.
  • Photoswitches, Photoswitchable catalysis.
  • Non-linear optical properties
  • Sensors           
  • Adsorption/encapsulation

 

Students Supervised

PhD Students Supervision

  • Riffat Un Nisa (CUI, Abbottabad Campus) Theoretical Mechanistic
    investigation of organic transformations catalyzed by Titanium and Zinc (2013-2017)
  • Maria (CUI, Abbottabad Campus), Theoretical Investigations on the Non-Linear
    optical (NLO) properties of metal doped X12Y12 nano-cages
    (2013-2017)

MS Students Supervision

  • Nasir Shahzad. MS
    (CIIT Abbottabad) 2012. Thesis Title
    Effect of C-7 Ring Substitution on the
    Thermal Stability and Absorption Spectrum of Dihydroazulene/Vinylheptafulvene”
  • Maria, MS (CIIT
    Abbottabad) 2012. Thesis Title “Measuring Aromaticity of Nitrogenous Bases
    using Ring Current of Dihydropyrene and Double Hydrogen Transfer Reactions
  • Riffat Un Nisa, MS 2013 (CIIT Abbottabad), “Quantum Mechanical Studies on Transition Metal Catalyzed Electrocyclic
    Reactions
  • Saima Khan, MS, 2017 (CIIT, Abbottabad), DFT investigations of electronic and NLO
    properties of alkali metals (Li,Na, K) encapsulated and surface decorated Zn12O12
    nano cages
  • Zulqarnain Chughtai, MS 2018, (CUI, Abbottabad Campus), Theoretical Insight into Structure,
    Thermodynamic and Electronic Properties of Polypyrrole/Graphene Composite
  • Irum Gul, MS  2018 (CUI,
    Abbottabad Campus),
    Theoretical
    Studies on Permeability of Boron and Nitrogen Doped Graphenes for
    Protium/Deuterium Ions
  • Arsalan Ahmed, MS 2018 (CUI, Abbottabad Campus), Theoretical Insight on Permeability of
    Alkali Metal Ions Through Crown Ether Based Ion ChannelsIn progress
    .

Journal Publications

1. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Potential of pyridine nanobelt in detecting and trapping of harmful UV filters, Scientific Reports, 2026
2. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Probing Solid-Supported Alkali and Alkaline Earth Metal Salts Based Catalysts in the Multicomponent Synthesis of Acridine-1,8-diones: Box–Behnken and Density Field Theory (DFT) Study, ChemistrySelect, 2026
3. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> [1–5] Sigmatropic rearrangement in the confined cavity of self-assembled nanotube under oriented external electric field, Journal of Molecular Liquids, 2026
4. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Therapeutic potential of carbon nitride as a drug delivery system for naproxen and aspirin: A DFT and MD simulations, Journal of Molecular Liquids, 2026
5. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Chiral Discrimination of Amino Acids by Using a Twisted Carbon Nanobelt: A DFT Study, Applied Nanomaterials, 2026
6. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> One-stepRu-catalyzedconversionofphenolic OHgroupstotrifluoromethylunder mechanochemicalconditions, Cell Reports Physical Sciences, 2026
7. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Band gap engineering of 9,10-(bis-4-phenylazenyl)anthracene for application in dye sensitized solar cells , Solar Energy, 2026
8. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Synthesis, Characterization, Single Crystal XRD, Solid State Assembly Inspection by Hirshfeld Surface Analysis, and Theoretical Studies of Pb(II) complex with Thiourea Derivative, Journal of Molecular Structure, 2026
9. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> DFT study on the nature of interaction of ionic liquids with self-assembled belt [14] pyridine, Materials Science in Semiconductor Processing, 2026
10. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Unveiling the unique properties of carbon nitride (C6N8) monolayer as a novel flexible sensor for hydrogen cyanide and hydrogen fluoride: A DFT study, Diamond and Related Materials, 2026
11. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Mechanistic enhanced cell voltage based on halides doped metal oxide fullerenes for use in Li-ion batteries: Insights from DFT intuition, Diamond and Related Materials, 2026
12. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Density functional theory (DFT), molecular docking, and xanthine oxidase inhibitory studies of dinaphthodiospyrol S from Diospyros kaki L, Saudi Pharmaceutical Journal, 2026
13. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Sensing ability of carbon nitride (C6N8) for the detection of carbon monoxide (CO) and carbon dioxide (CO2), Sensors and Actuators A: Physical, 2026
14. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> DFT Based photophysical assessment of novel 2-substituted-3-pyridin-2-yl-benzo-[d][1,3]-azaphosphol-P-oxide for organic optoelectronic applications, Materials Today Communications, 2026
15. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> DFT based photophysical assessment of 2-substituted-3-(pyridin-2-yl)-benzo-[d][1,3]-azaphosphole P-oxide for organic optoelectronic applications, Scientific Reports, 2026
16. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Investigating the Therapeutic Activity of C4N as a Targeted Drug Delivery System for Acetaminophen and Thioguanine through DFT Simulations, ACS omega, 2026
17. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Covalent triazine framework CTF-0 as a potential drug delivery platform for metformin and chlorpropamide, Inorganic Chemistry Communications, 2026
18. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Theoretical insights into charge transport and photophysical properties of conjugated azaphosphole scaffolds., Journal of Molecular Modeling, 2026
19. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Facile Synthesis, DFT Calculations, ADMET Analysis, In Silico, and In Vitro Biological Evaluation of Metal Complexes Derived From O and N Donor Quinoxaline Schiff Bases, ChemistrySelect, 2026
20. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Transition metal modified 9,10-Diketo[7]Helicene complexes as molecular catalysts for hydrogen evolution reaction: A DFT study, International Journal of Hydrogen Energy, 2026
21. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Theoretical insights of 2D carbon nitride (C3N) as a highly selective sensor for volatile analytes, Scientific Reports, 2026
22. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> DFT-Based Evaluation of C 3N2 Nanosheet as Sensor against Industrial Gaseous Effluents: NH3, NCl3, NF3, COCl2, and SOCl2, Structural Chemistry, 2026
23. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Probing the electro-catalytic activity of first row late transition metals doped carbon nitride nano sheet (C3N2) for hydrogen evolution reaction; a DFT approach, Surfaces and Interfaces, 2026
24. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Comparative DFT analysis of CO2 cycloaddition with ionic liquids in encapsulated and free states, Royal Society of Chemistry, 2025
25. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> End-group modification of small-molecule donors for vacuum-deposited SM-OSC under intense illumination: A theoretical study for improved PCE, Surfaces and Interfaces, 2025
26. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Isatin-based sulfonyl hydrazides as antagonists of P2Y1 and P2Y6 receptors: Design, synthesis, biological evaluation and density functional theory (DFT) studies, Journal of Molecular Structure, 2025
27. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Unveiling the Mechanism of CO 2 Electroreduction to CO over ZIF-8, ZIF-67, and ZIF-90: A DFT Perspective, RSC Advances, 2025
28. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> π-spacer engineering of metal-free PFCH dyes: A computational approach towards efficient indoor–outdoor , Chemical papers, 2025
29. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Electronic and Optical Property Modulation in Belt[15]Pyridine-Fullerene Nano-Saturn Complexes, chemistry select, 2025
30. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> 27. Hexamine metalides: Redefining nonlinear optics with record breaking hyperpolarizability, Journal of Molecular Liquids, 2025
31. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Mechanistic investigation of pH responsive delivery of isoniazid and pyrazinamide using C6N6 based on density functional theory and molecular dynamics, Journal of Physics and Chemistry of Solids, 2025
32. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Oxo-triaryl methyl (oxTAM) as targeted drug delivery vehicle for fludarabine and cytarabine anticancer drugs: A first-principles insight, Journal of Molecular Graphics and Modelling, 2025
33. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Electrochemical sensing Applications of C4N framework for Anticancer drugs, Materials Chemistry and Physics, 2025
34. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Computational Insights into π-Spacer Integration for Reduced Energy Loss in symmetric A-π-D-π-A NF-OSCs, structural chemistry, 2025
35. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> 26. Hydrogen adsorption and dissociation on transition metal anchored B12N12 nanocages: Insights from density functional theory, Dalton transactions, 2025
36. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Thermodynamic and Electronic Stability of Alkalides Based on Tetraza-18-Crown-6 Ether Complexes for Enhanced Nonlinear Optical Performance, Structural chemistry, 2025
37. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> C2N nanosheet as a drug delivery surface for anticancer agents: a DFT study on cytarabine and fludarabine, Inorg Chem Comm, 2025
38. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Unparalleled single-atom catalytic efficiency of TM@ Al12P12 (TM= Fe, Co, Ni, Cu) nanoclusters toward oxygen evolution reaction (OER), Inorganic Chemistry Communications, 2025
39. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Host-guest combination of chemical warfare agents with cucurbit[7]Uril: a theoretical investigation, Chemical Physics, 2025
40. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Comparative study of cavitands-based nanocapsule as a drug delivery vehicle for an anti-cancer and multiple sclerosis drug-A DFT study, Royal Society Open Science, 2025
41. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> In silico catalysis of hydrogen evolution reaction using transition metal loaded oxathiaporphyrin framework as electrocatalyst, International Journal of Hydrogen Energy, 2025
42. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Designing of Azacryptand based Alkaline Earthides with Record enhancement in Nonlinear Optical Respons, structural chemistry, 2025
43. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Molecular Cucurbit[6]uril-enhanced electrochemical sensor for sensitive detection of hazardous air pollutants, Materials Chemistry and Physics, 2025
44. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> DFT investigation of therapeutic potential of benzimidazolone capsule as a drug delivery vehicle for anticancer drug, Scientific Reports (Nature Portfolio), 2025
45. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Scavenging sunblock agents from aquatic environment through encapsulation in cucurbit[7]uril, Scientific Reports (Nature Portfolio), 2025
46. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Synthesis, physicochemical characterization, exploration of biological potential and DFT study of di-and tri-organotin(IV) carboxylate derivatives, Journal of Organometallic Chemistry, 2025
47. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Unveiling the NLO Potential of Transition Metalides: Stability, Electronic Structure, and Frequency‐Dependent NLO Properties, ChemistrySelect, 2025
48. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Exploration of electronic and nonlinear optical properties of excess electrons system (alkaline earthides) based on 18-aza-crown complexant, Polyhedron, 2025
49. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Precise tuning of HOMO and LUMO levels in nano-Saturn systems comprising C30 fullerene and doped nanobelts, Journal of Molecular Structure, 2025
50. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Pursing Quinoline-8-Sulfonamide derivatives for the identification of potent NPPs inhibitors: In silico molecular docking, molecular dynamics simulations and density field theory (DFT) studies, Results in Chemistry, 2025
51. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Boronate ester-based covalent organic framework as a porous biosensor for anticancer and anti-inflammatory agents: A DFT study on curcumin and crizotinib, Computational and Theoretical Chemistry, 2025
52. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Synthesis, computational screening, antidiabetic, antibacterial, DNA, pharmacokinetics/ ADMET analysis and molecular docking studies of pentamethylcyclopentadienyl ruthenium(III) carboxylate complex , Journal of Organometallic Chemistry, 2025
53. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Rational design of superalkali-based novel calix [4] pyridine alkalides as high performance nonlinear optical materials, RSC advances, 2025
54. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Adsorption performance of pristine and Zn-BC3 monolayer for ciprofloxacin and levofloxacin removal, Computational and Theoretical Chemistry, 2025
55. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Enhanced nonlinear optical response of alkaline earthides based on transition metals as a source of excess electrons in the presence of horizontally oriented external electric field, Structural Chemistry, 2025
56. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Organotin(IV) derivatives of 4-chloro-2-methylphenoxyacetic acid: synthesis, spectral characterization, X-ray structures, anticancer, enzyme inhibition, antileishmanial, antimicrobial and antioxidant activities, Journal of Biomolecular Structure and Dynamics, 2025
57. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> CTF-1 triazine framework as a drug delivery surface for the anticancer drugs carmustine and temozolomide: a DFT study, Inorganic Chemistry Communications, 2025
58. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Electrochemical sensing potential of novel C2N2 bilayer surface for the detection of toxic analytes, Materials Science in Semiconductor Processing, 2025
59. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Adsorption and electrochemical sensing potential of C3N monolayer for hydrogen containing toxic pollutants, Materials Science in Semiconductor Processing, 2025
60. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Catalytic performance of cobalt-based heteronuclear dual transition metal-doped graphitic carbon nitride systems for ammonia synthesis: Insights from density functional theory, Surfaces and Interfaces, 2025
61. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Novel Hybrid indazole-based 2,4 dihydro-3H-1,2,4-triazole-3-thione derivatives: design, synthesis, spectroscopic characterization, SAR, molecular docking, pharmacokinetics and toxicological activities, , Pure and Applied Chemistry, 2025
62. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Al8P8 double nanoring as a high-performance sensor for SF6 decomposed gases: A DFT-D4 study. , adsorption, 2025
63. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Mechanochemical sequential deoxygenative cross-coupling reactions of phenols under Ruthenium-Nickel catalysis, molecules, 2025
64. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Ruthenium catalyzed mchanochemical transformation of sulfonamide group to fluoro, trifluormethyl and trifluoromethoxy functionalities, Chemistry: An Asian Journal, 2025
65. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Enhanced Sensitivity in Bromochlorodifluoromethane Detection: A Comparative Study of B12N12 and B12P12 Nanocages, Adsorption, 2025
66. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Stacked dimer (C6H6F6)2 Janus based alkalides with ultraviolet transparency and remarkable NLO response , Chemical Physics Impact, 2025
67. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> CO2 Reduction to CH4: Harnessing Fe@B12N12 as Single Atom Catalyst for Environment Restoration, Surfaces and Interfaces, 2025
68. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Enhanced hydrogen storage in Ca-doped aluminum phosphide nanocages: A DFT study on alkali and alkaline earth metal dopants, Alexandria Engineering Journal, 2025
69. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Crystal Structures and Corrosion Inhibitions of Three Cobalt Complexes of Terephthalate Anion and Bis‐Nitrogen Donor Ligands, Applied Organometallic Chemistry, 2025
70. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> A DFT Study of Carbon Nitride (C 6 N 8 ) as a Sensing Potential for Phosgene (COCl 2 ) and Thionyl Chloride (SOCl 2 ), Adsorption, 2025
71. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Enhancing PCE above 16.03% via linker engineering of donor layer: A DFT study of binary all-small-molecule organic solar cells, Surface and Interfaces, 2025
72. Shahnaz Rahim,Niaz Muhammad,Abdul Sadiq,Aneela Javed,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=361" title="NIGHAT FATIMA">Dr. Nighat Fatima</a> Organotin(IV) derivatives of 4-chloro-2-methylphenoxyacetic acid: synthesis, spectral characterization, X-ray structures, anticancer, enzyme inhibition, antileishmanial, antimicrobial and antioxidant activities., Journal of Biomolecular Structure and Dynamics, 2025
73. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Synthesis, spectroscopic, computational, molecular docking, antidiabetic(in vitro & in vivo) DNA and BSA interaction studies of ruthenium(II) carboxylate complexes, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024
74. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Controlled tuning of HOMO and LUMO levels in supramolecular nano-Saturn complexes†, RSC Advances, 2024
75. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Finely tuned energy gaps in host-guest complexes: Insights from belt [14]pyridine and fullerene-based nano-Saturn systems, Diamond and Related Materials, 2024
76. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Synthesis, characterization, DNA, BSA, antimicrobial, antioxidant and molecular docking studies of gadolinium(III) based complexes, Polyhedron, 2024
77. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Organic electride C6O6Li6: A potential support for transition metal-doped single atom catalysis toward hydrogen evolution reaction (HER), Physica B: Condensed Matter, 2024
78. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Utilizing the carbon nano-belt (8-CNB) loaded late second-row transition metal (TM) single-atom catalysts for hydrogen and oxygen evolution during water electrolysis, Materials Science in Semiconductor Processing, 2024
79. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Synthesis, mechanistic insights, and anticancer evaluation of novel 2-aroylbenzo[b]thiophen-3-ols: A DFT and Hirshfeld surface analysis , Journal of Molecular Structure, 2024
80. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Influence of terminal moiety on PCE of DSSCs: An In Silico study based on triazatruxene-benzothiadiazole dye, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024
81. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Unveiling the role of superalkali dopants in augmented nonlinear optical response of C13H10F12 Janus molecule – A DFT study, Materials Science in Semiconductor Processing, 2024
82. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Understanding the stabilities and non-linear optical response of transition metal endo-doped B12N12 and B12P12 nanocages; a density functional theory investigation, Phys. Scr., 2024
83. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> DFT-based designed surface functionalized carbon black for electrochemical detection of Arsenic and its experimental validation, Surfaces and Interfaces, 2024
84. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Cavitands based nanocapsule as smart and highly effective vehicle for 5-fluorouracil anti-cancer drug delivery: DFT insights , Journal of Molecular Liquids , 2024
85. Aneeqa Batool,<a href="MemberDetails.aspx?memberID=4" title="Dr. Syed Tauqir Ali Sherazi">Tauqir A. Sherazi</a>,Sana Qureshi,Arslan Ahmad,Shaista Zubaid,Laraib Saeed,Tahir Rasheed,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> DFT-based designed surface functionalized carbon black for electrochemical detection of Arsenic and its experimental validation, Surfaces and Interfaces , 2024
86. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Alkali metal-doped C20 fullerene sensors for COVID-19 biomarker detection: DFT insights into naked-eye and infrared techniques, Diamond & Related Materials, 2024
87. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Ru-catalyzed activation of free phenols in a one-step Suzuki–Miyaura cross-coupling under mechanochemical conditions†, Chemical Science, 2024
88. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Unraveling the role of superalkalis in modulating the static and dynamic hyperpolarizabilities of emerging calix[4]arenes, Physical Chemistry Chemical Physics, 2024
89. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Chromone-derived chemosensors: an experimental and theoretical study on cyanide detection, Taylor and Francis Group, 2024
90. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Sensing Performance of Heptazine‑Based C3N4 Quantum Dot Toward Highly Toxic Environmental Pollutants, Amides, and Acetyl Derivatives, Journal of Inorganic and Organometallic Polymers and Materials, 2024
91. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> A Rational Design of Metal doped C20 Fullerene based Sensor for the Selective Detection of Ethyl Butyrate as COVID-19 Biomarker, Surfaces and Interfaces, 2024
92. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Harnessing halides: Comparative study of oxide fullerene modifications for sodium ion secondary battery efficiency, Materials Science in Semiconductor Processing , 2024
93. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Transition metal-modified 1-Azahomocubane dimers: Designed catalysts for enhanced hydrogen and oxygen evolution reactions via f irst-principles calculations, International Journal of Hydrogen Energy, 2024
94. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Mechanochemical Synthesis of Trifluoromethyl Arenes: Nanocellulose-Supported Deaminative Trifluoromethylation of Aromatic Amines, ACS sustainable Energy and Engineering, 2024
95. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Theoretical designing of 9,9'-dicarbazole-based dye via end-group modification for indoor DSSC applications, Physics Scripta, 2024
96. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Investigation of sensing behavior of carbon nitride (C6N8) for detection of phosphine (PH3) and phosphorous trichloride (PCl3): A DFT approach, International Journal of Quantum Chemistry, 2024
97. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Chiral discrimination of amino acids by M¨ obius carbon belt , Diamond And Related Materials, 2024
98. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> An electrochemical sensing potential of cobalt oxide nanoparticles towards citric acid integrated with computational approach in food and biological media , Food Chemistry, 2024
99. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> DFT investigation of M2F superalkali doped dodecafluorophenylene (C13H10F12) derivatives with remarkable static and dynamic NLO response, Physica scripta, 2024
100. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Tailoring Si12C12 nanocluster with late first-row transition metals: A promising approach during single-atom catalysis toward hydrogen evolution reaction (HER) , International Journal of Hydrogen Energy, 2024
101. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Superalkalides based on stacked janus molecule with improved optical nonlinearity☆, Materials Science in Semiconductor Processing , 2024
102. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Evaluating metal-free pyrene-centered donor dye via terminal group to enhance PCE of organic solar cells: A DFT approach, Journal of Physics and Chemistry of Solids , 2024
103. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Theoretical design of alkaline earthides M+(36 adz) Be (M+=V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) with excellent nonlinear optical response and ultraviolet transparency, Journal of Molecular Graphics and Modelling, 2024
104. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Self-assembled belt [12] pyridine nanotube for the adsorption and removal of anti-TB drugs from wastewater, Diamond and Related Materials, 2024
105. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Exploring the Sensitivity of Bowl‑shaped Silicon Carbide Nanocluster towards G‑Series Nerve Agents: A Density Functional Theory Approach, Springer Nature, 2024
106. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Theoretical study on the capture of toxic gases by ionic liquids encapsulated in assembled belt[14[pyridine, Journal of Molecular Liquids , 2024
107. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> χ-Anderson type polyoxometalates and anhydride based polyimides: Synthesis, characterization and photovoltaic response in dye sensitized solar cells, Tetrahedron , 2024
108. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Molecular insight into the role of benzotriazole nanocapsule to deliver anticancer drug in smart drug delivery system: A DFT approach, Scientific Reports, 2024
109. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Elucidating the Potential of Nonlinear Optical Behavior of Azo Dyes for Advanced Laser‐Based Technologies, Advanced Theory and Simulations, 2024
110. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Synthesis of Polyoxometalates-Dianhydrides Based Polyimides for Photocurrent Generation: A Combined Experimental and Computational Study, Journal of Cluster Science, 2024
111. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> PolaronFormationinConductingPolymers:ANovelApproachto DesigningMaterialswithaLargerNLOResponse, ACS Omega, 2024
112. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Quinoxaline based Schiff bases: An effective calorimetric chemosensor for cyanide ion detection, application in logic gate and DFT studies , Journal of Molecular Structure, 2024
113. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Efficient hydrogen splitting via single atom catalysts supported on Zn12O12 nanocage for sustainable clean fuel production , International Journal of Hydrogen Energy , 2024
114. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Investigating the potential of carbon nitride as a new sensing material for NOx (N2O, N2O3, N2O4, and N2O5): a DFT study, Physica Scripta, 2024
115. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Optimization study and application of box-behnken model for probing eggshell supported transition metals-based catalysts to synthesize hydrazone & dihydropyrimidinones, Scientific Reports, 2024
116. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Exploring hydrogen storage capabilities of boron nitride nanoring through density functional theory, ENERGY STORAGE VILEY, 2024
117. <a href="MemberDetails.aspx?memberID=644" title="Dr. Huma Ajab">H. Ajab</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=716" title="Dr. Asim Yaqub">Asim Yaqub</a> An experimental and theoretical aided 2D MoS2 nanoflowers strategy for rapid visual sensing of Gallic acid in food and clinical matrixes, Applied Surface Science Advances, 2024
118. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Electrochemical properties of lithium metal doped C60 fullerene for battery applications , Materials Science in Semiconductor Processing, 2024
119. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Theoretical insights into metal‑free oligothiophene‑centered dye with A–D–A framework via end group modification for DSSCs, Optical And Quantum Electronics, 2024
120. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Alkali metal decorated BC3 monolayer as sensing material for warfare agents, Computational and Theoretical Chemistry, 2024
121. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Highly active late second-row transition metals loaded B12P12 nanocages as bifunctional single atom catalysts toward hydrogen and oxygen evolution reactions , International Journal of Hydrogen Energy, 2024
122. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> DFT Study of Electronic and Nonlinear Optical Properties of Alkaline Earth Metals and Superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane as an Efficient Excess Electron System, Physica Scripta, 2024
123. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Proton permeation and selective separation of hydrogen isotopes through fullerene nanocages (X12Y12), A DFT insights, Computational and theoretical Chemistry, 2024
124. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> New dynamic scoring method for deep evaluation of naloxegol as β-tubulin binding inhibitor, Pakistan Journal of Pharmaceutical Sciences, 2024
125. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Peculiar Trapping Behavior of Porous Organic Nanocage CC1 towards H2S, SF6, SF4, SOCl2 and SO2; A DFT Perspective, Computational and Theoretical Chemistry, 2024
126. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> CO2 capturing by self-assembled belt [14] pyridine encapsulated ionic liquid complexes: A DFT study, RSC Advances, 2024
127. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Optimal Balance: Alkali Metal-Doped Boron Carbide Nanosheets Achieve Superior Stability and Nonlinear Optical Responsiveness, RSC Advances, 2024
128. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Transition metal doped Dioxaporphyrin scaffold as an efficient electrocatalyst for Hydrogen evolution reaction,, International Journal of Hydrogen Energy, 2024
129. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> An activatable NIR turn-on fluorescent probe for copper (II) ion and live cell imaging, Scientific Reports, 2024
130. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Computational analysis of C9N4 monolayer as a novel adsorbent for toxic gases, Materials Science in Semiconductor Processing, 2024
131. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Vacancy defect in boron nitride nanotube improves CO2 uptake from the gaseous mixture, Materials Science in Semiconductor Processing, 2024
132. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> The first row transition metal-corrole complexes as a single atom catalyst for electrochemical hydrogen evolution reaction: A DFT insight, International Journal of Hydrogen Energy , 2024
133. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Exploring the Sensing Potential of g-C3N4 versus Li/g-C3N4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study, ACS OMEGA, 2024
134. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Transition metal loaded carbon penta-belt SACs for hydrogen and oxygen evolution reactions and identification of systematic DFT method to characterize the main interacting orbital for non-periodic system, International Journal of Hydrogen Energy, 2024
135. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> A rational design of covalent organic framework supported single atom catalysts for hydrogen evolution reaction: A DFT study, International Journal of Hydrogen Energy, 2024
136. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Frequency-dependent nonlinear optical response and refractive index investigation of lactone-derived thermochromic compounds, Journal of Molecular Graphics and Modelling, 2024
137. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Solvent efficiency and role of dispersion and electrostatic forces for chiral discrimination of sulfur-containing amino acids by tetra-protonated CBPQT macrocycle , Journal of Molecular Liquids , 2023
138. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Face specific superalkali doped corannulene complexes with significant electronic and nonlinear optical responses, Optical and Quantum Electronics 56(2), 2023
139. Sehrish Sarfaraz,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Muhammad Yar,Ahmed Lakhani, Nadeem S. Sheikh,Imene Bayach Probing the catalytic activity of first-row transition metal doped C20 fullerene as remarkable HER electrocatalysts: A DFT study , Materials Science in Semiconductor Processing, 2023
140. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Density Functional Theory, Molecular Docking, In vitro and In vivo anti-inflammatory Investigation of lapachol isolated from Fernandoa adenophylla, Heliyon, 2023
141. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Sensing Behavior of Pristine and TM-decorated Zn12O12 Nanocage Towards Toxic Formaldehyde, Phosgene and Thiophosgene Gases, Journal-of-Inorganic-and-Organometallic-Polymers-and-Materials, 2023
142. Waqar Ali Zahid,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Waqas Akram, Muhammad Fiaz Ahmad, Javed Iqbal Designing of dimethylfluorene-based hole transport materials for high performance organic/perovskite solar cell, Solar Energy, 2023
143. Shanza Hameed,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Waqas,Saba Zahid, Shehla Gul,Ahmed M Shawky, Nafia S. Alatawi, Rao Aqil Shahzad, Ijaz Ahmed Bhatti,Javed Iqbal,Rasheed Ahmad Khera Quantum Chemical Approach of Hexaammine (NH3)6 complexant with alkali and alkaline earth metals for their potential use as NLO materials, Journal of Molecular Graphics and Modelling, 2023
144. Junaid Yaqoob,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>, Sobia Tabassum,Hamad AlMohamadi, Asim Khan, Muhammad Yasin, Mazhar Amjad Gilani Exploring the Second-Order Polarizability of Copper Doped Silicon Carbide Nanocluster: Toward a New NLO Material, Physica Scripta, 2023
145. Rao Aqil Shahzad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Riaz Hussain,javed Iqbal DFT study of structural, linear, and nonlinear optical response of pure silver clusters Agn (n = 2-10), Materials Science in Semiconductor Processing, 2023
146. Ali Raza Ayub ,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Zeshan, Salba Arshad, Saqib Shafiq, Muhammad Umair Kamal, Naila Ghani,Shaimaa A.M. Abdelmohsen,Meznah M. Alanazi,Javed Iqbal Density functional theory (DFT) study of non-linear optical properties of super salt doped boron nitride cage , Diamond and related materials, 2023
147. Muniba Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Ajaz Hussain, Riaz Hussain,Muhammad Yar, Faiz Rasool,Muhammad Imran, Mohammed A Assiri,Abdul Sattar Computer aided design and evaluation of Benzothiadiazole based non-fullerene acceptors for organic solar cells applications, Solar Energy, 2023
148. Naveen Kosar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Hasnain Sajid,Mohammad Z Ahmed Superalkalis fabricated octatellurio[8]circulenes as outstanding NLO materials; a DFT perspective, Computational and Theoretical Chemistry, 2023
149. Abdulrahman Allangawi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Haneen H. Shanaah,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Investigation of the cyclo[12]carbon nanoring and its analogues (Al6N6¬ and B6N6) as supports for the single atom catalysis of the hydrogen evolution reaction , Materials Science in Semiconductor Processing, 2023
150. Atazaz Ahsin,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Akhtar Ali Transition metals based metalides TM-Janus-TM (where TM=Sc-Zn and Janus=F6C6H6); A theoretical study of nonconventional metalides with excellent static and dynamic nonlinear optical properties, Materials Science in Semiconductor Processing, 2023
151. Misbah Asif,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,Sana Qureshi,Hasnain Sajid,Naveen Kosar,Mazhar Amjad Gilani,Muhammad Arshad,Muhammad Azeem,Muhammad Akbar Shahid Sensing performance of heptazine C3N4 quantum dot toward highly toxic environmental pollutants, amides and acetyl derivatives, Journal of Inorganic and Organometallic Polymers and Materials, 2023
152. Abdullah S. M. Aljohani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=641" title="Dr. Umer Rashid ">U. Rashid</a>, Tareq Abu-Izneid,Zafar Ali Shah, Abdur Rauf, Naveed Muhammad,Fahad A. Alhumaydhi,Maria Asghar,Mohammad S. Mubarak,Mohammad Ali Shariati, Haiyuan Zhang Density Functional Theory, molecular docking and in vivo muscle relaxant, sedative, and analgesic studies of Indanone derivatives isolated from Heterophragma adenophyllum, Journal of Biomolecular Structure and Dynamics, 2023
153. Aqsa Nisar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mazhar Amjad Gilani,Sobia Tabassum, Hamad AlMohamadi, ,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>, Asim Laeeq Kham,Muhammad Yasin, R. Nawaz Photoswitchable Nonlinear Optical Properties of Azobenzene-Based Supramolecular Complexes: Insights from Density Functional Theory, Physical Chemistry Chemical Physics, 2023
154. Amina Rafique,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Shabbir Muhammad, Javed Iqbal, Abdullah G. Al-Sehemi, Mohammad Y. Alshahrani,Mazhar Amjad Gilani Exploring the inhibitory potential of novel piperidine-derivatives against main protease (Mpro) of SARS-CoV-2: A hybrid approach consisting of molecular docking, MD simulations and MMPBSA analysis, Journal of Molecular Liquids, 2023
155. Naveen Kosar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Sunaina Wajid,Mazhar Amjad Gilani, Nur Hazimah Binti Zainal Arfan, Malai Haniti Sheikh Abdul Hamid , Muhammad Imran ,Nadeem S. Sheikh Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C6O6Li6 electrides, Heliyon, 2023
156. Misbah Asif,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Hasnain Sajid,Mazhar Amjad Gilani,Naeem Anwar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for Nitrosourea and Fluorouracil anticancer drugs; a first principles insight, Journal of Molecular Graphics and Modelling, 2023
157. Abdurahman Allangawi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mona A. Aziz Aljar,Ahmed Abd El-Fattah,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Removal of methylene blue by using sodium alginate-based hydrogel; validation of experimental findings via DFT calculations, Journal of Molecular Graphics and Modelling, 2023
158. Sehrish Sarfaraz,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Yar,Riaz Hussain Adsorption and dissociation of H2 molecule over first-row transition metal doped C24 nanocage as remarkable SACs: A comparative study, International Journal of Hydrogen Energy, 2023
159. Annum Ahsan ,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Faiza Fayyaz,Sehrish Sarfaraz, Malai Haniti S.A. Hamid, Natasha A. Keasberry,Nadeem S. Sheikh A three orders of magnitude increase in NLO response by external electric field on Cryptand[2.2.2] (C222) based alkaline earthides, Heliyon , 2023
160. Misbah Asif,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>, Hasnain Sajid,Sana Qureshi, Mazhar Amjad Gilani Boron-rich Triphenylene COF Based Electrides having Excellent Nonlinear Optical Activity, Materials Science in Semiconductor Processing, 2023
161. Iqra Ejaz,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sehrish Sarfaraz Enhancement in nonlinear optical response of oligothiophenes by induction of polaron, ACS Applied Electronic Material, 2023
162. Muhammad Nauman Zahid,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Misbah Asif,Hasnain Sajid,Naveen Kosar, Muhammad Akbar Shahid,Abdulrahman Allangawi,Muhammad Azeem,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Therapeutic efficiency of B3O3 nanosheet as a targeted drug delivery system toward Foscarnet anti-HIV drug, Computational and Theoretical Chemistry , 2023
163. Satenik Mkrtchyan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Vishal B Purohit, Spartak Khutsishvili,Jela Nociarova, Muhammad Yar,Simon Budzak, Marek Skorsepa, Viktor O Iaroshenko Mechanochemical defluorinative acylation of ortho-hydroxyarylenaminones by CF3-compounds: Synthesis of 3-acylchromones, Advanced Synthesis & Catalysis, 2023
164. Naveen Kosar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Sunaina Wajid,Mazhar Amjad Gilani First, second and third order NLO response of alkaline earth metals doped C6O6Li6 organometallic complexes, Chemical physics, 2023
165. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Investigating the Sensing Efficiency of C6O6Li6 for Detecting Lung Cancer-Related Volatile Organic Compounds: A Computational Density Functional Theory Approach, Research Square Platform LLC, 2023
166. Satenik Mkrtchyan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Vishal B. Purohit,Sehrish Sarfaraz, Muhammad Yar,Viktor O. Iaroshenko Metal-free Supramolecular Reduction of Nitro Compounds into the Cucurbit[7]uril Cavity: Testing the Enabling Technique in Aqueous Media, ACS Sustainable Chemistry and Engineering, 2023
167. Abdulrahman Allangawi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>, Mazhar Amjad Gilani First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reaction, International Journal of Hydrogen Energy, 2023
168. Imene Bayach,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Nadiah Almutlaq, Mohammed A. Al-Khalifah, Misbah Asif, Nadeem S. Sheikh Non-Linear Optical Properties and Photo-tunable Absorption of Substituted Dihydroazulene-Vinylheptafulvene Pair of Photochrome, ACS Omega, 2023
169. Uroosa Sohail,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Faizan Ullah, Nur Hazimah Binti Zainal Arfan,Nadeem S. Sheikh,Malai Haniti Sheikh Abdul Hamid,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation, Molecules, 2023
170. Muhammad Arshad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Ahsan Sharif, Sobia tabassum, Mazhar Amjad Gilani Diamondoid as Potential Nonlinear Optical Material by Superalkali Doping: A First Principles Study, Diamond and Related Materials, 2023
171. Maria Asghar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Ahmed Lakhani, Hassan Hammud,Misbah Asif, Nadeem S. Sheikh, Muhammad Ali Hashmi,Ralf Ludwig Chiral recognition of amino acids using CC2 porous organic cage, Journal of Physical Chemistry A, 2023
172. Naveen Kosar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Laraib Zari,Mazhar Amjad Gilani Giant NLO response and ultraviolet transparency of superalakalis decorated C6O6Li6 complexes; a DFT perspective, Physica Scripta, 2023
173. Mohammed A. Alkhalifah,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Nadeem S. Sheikh, Yasair S. S. Al-Faiyz, Imene Bayach, Ralf Ludwig Rational design, stabilities and nonlinear optical properties of non-conventional transition metalides; New entry into nonlinear optical materials, Material, 2023
174. Safiah A. Alramadhan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Hassan H. Hammud, Basem F. Ali, Hazem A Ghabbour,Sehrish Sarfaraz Structures, characterization and DFT studies of four novel Nickel phenanthroline complexes, Crystals, 2023
175. Qing-Dong Zhou,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Guo-Fei Hu, Sehrish Sarfaraz Internal B←O Bond Facilitated Photo/Thermal Isomerization of Tetra-Coordinated Boranes, Inorganic Chemistry, 2023
176. Muniba Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Asma Aziz,Riaz Hussain,Muhammad Yar,Rehan Shah Gillani, Muhammad Imran, Muhammad A Assiri,Ajaz Hussain Tailoring the solar cell efficiency of Y-series based non-fullerene acceptors through end cap modification, Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy, 2023
177. Naveen Kosar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>, Sunaina Wajid Excellent Static and dynamic hyperpolarizabilities of TM@C6O6Li6 (TM = Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications , Optik, 2023
178. Sehrish Sarfaraz,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Yar, Nadeem S. Sheikh, Imene Bayach Transition metal doped C20 fullerene-based SACs with high catalytic activity for hydrogen dissociation reaction, ACS Omega, 2023
179. Abdulrahman Allangawi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>, Khadija Alsayed Jalal, Mazhar Amjad Gilani Chemical sensing ability of aminated garphdiyne (GDY-NH2) toward highly toxic organic volatile pollutants, Computational and Theoretical Chemistry, 2023
180. Imene Bayach,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sehrish Sarfaraz, Nadeem S. Sheikh,Kawther ElAmer,Nadiah Almutlaq Hydrogen dissociation reaction on first row transition metal doped nanobelts, Materials, 2023
181. Hassan H Hammud,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Muhammad Yar, Imene Bayach Covalent triazine framework C6N6 as an electrochemical sensor for hydrogen-containing industrial pollutants. A DFT study, Nanomaterials, 2023
182. Muhammad Tariq,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Shehnaz Noor,Sehrish Sarfaraz, Shabbir Muhammad Flavonoids as selective chemosensor for formic acid over ammonia; A DFT study, Materials Today Communications, 2023
183. Imene Bayach,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=641" title="Dr. Umer Rashid ">U. Rashid</a>,Atazaz Ahsin,Safi Ullah Majid,Nadeem S. Sheikh Geometric, electronic, and optoelectronic properties of carbon-2 based polynuclear C3O[C(CN)2]2M3 (where M=Li, Na, and K) 3 clusters; A DFT study, Molecules, 2023
184. Yaser Arshed,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Maria Asghar,Muhammad Yar, Tamseela Bibi Transition Metal Doped Boron Nitride Nanocages as High Performance Nonlinear Optical Materials. A DFT Study, Journal of Inorganic and Organometallic Polymers and Materials, 2023
185. Sonia Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Khursheed Ahmed,Fahim Ayaz,Ayesha Khan, Ahmad Nauman Shah Saqib, Muhammad Hamid Butt, Muhammad Ali Hashmi Transition Metals Incorporated on Phosphorene Sheet as Cost-Effective Single Atom Catalysts for Hydrogen Evolution Reaction: A DFT Study, Computational and Theoretical Chemistry, 2023
186. Abdulrahman Allangawi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Hasnain Sajid,Mazhar Amjad Gilani, Mohammed Salim Akhter High drug carrying efficiency of boron-doped Triazine based COF toward anti-cancer tegafur; a theoretical perspective, Computational and Theoretical Chemistry , 2023
187. Muhammad Tariq,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Safeer Jan, Sehrish Sarfaraz, Shabbir Muhammad Intermolecular hydrogen bonding of alcohols with dinitrobenzene radical anion and dianion; a combined electrochemical and DFT study, Journal of Molecular Graphics and Modelling, 2023
188. Satenik Mkrtchyan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Mohanad Shkoor,Sehrish Sarfaraz Mechanochemical Defluorinative Arylation of Trifluo-romethylarenes, Organic & Biomolecular Chemistry, 2023
189. Yasair S. S. Al-Faiyz,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sehrish Sarfaraz, Muhammad Yar,Sajida Munsif,Adnan Ali Khan,Bin Amin, Nadeem S. Sheikh Efficient detection of nerve agents through carbon nitride quantum dots: A DFT approach , Nanomaterials, 2023
190. Shoaib Khan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Hayat Ullah, Muhammad Taha, Fazal Rahim, Maliha Sarfraz, Rashid Iqbal,Naveed Iqbal,Rafaqat Hussain,Syed Adnan Ali Shah, Marzough Aziz Albalawi, Fatema Suliman Alatawi, Khalid Mohammed Khan Synthesis, DFT studies, Molecular Docking and Biological Activity Evaluation of Thiazole-Sulfonamide derivatives as Potent Anti-Alzheimer’s Inhibitors, Molecules, 2023
191. Alvina Rasool,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal , Saba Zahid, Abraham Elmushyakhi, Muhammad Ans, Ahmed M. Shawky Theoretical study of [36]adamanzane (36Adz) based alkalides with remarkable non-linear optical properties, Physica Scripta, 2023
192. Abdulrahman Allangwai,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Mazhar Amjad Gilani Anchoring the late first row transition metals with B12P12 nanocage to act as single atom catalysts toward oxygen evolution reaction (OER), Materials Science in Semiconductor Processing, 2023
193. Faiz Rasool,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Ajaz Hussain,Tania Shamim Rizvi,Muhammad Yar, Muhammad Khalid,Ahmed Al-Harrasi,Mehreen Latee, Sonia Iqbal Combined experimental and computational approach toward biological, physicochemical and quantum chemical aspects of substituted 1-[5-Phenyl-3-(2-trifluoromethyl-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone, Results in Chemistry, 2023
194. Saleh S. Alarfaji,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Doua Fatima,Bakhat Ali,Abdul Sattar,Riaz Hussain Computational investigation of near-infrared absorbing indeno [1,2-b] indole analogues as acceptors in organic photovoltaic devices, ACS Omega, 2023
195. Annum Ahsan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Sehrish Sarfaraz, Maria Asghar, Faiza Fayyaz Theoretical study of 36Adz based alkaline earthides M+(36Adz)M- (M+ = Li & Na; M- = Be, Mg & Ca) with remarkable nonlinear optical response, Materials Sciences in Semiconductor Processing, 2023
196. Faiza Ahsan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Transition metalides based on facially polarized all-cis-1,2,3,4,5,6-hexafluorocyclohexane – a new class of high performance second order nonlinear optical materials, Physical Chemistry Chemical Physics, 2023
197. Muhammad Aetizaz,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Sehrish Sarfaraz Interaction of Imidazolium based ionic liquid electrolytes with carbon nitride electrodes in supercapacitors; A step forward for understanding electrode-electrolyte interaction , Journal of Molecular Liquids, 2023
198. Naveen Kosar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>, Maryium Bibi, Faizan Ullah, Mazhar Amjad Gilani, Mohammed Salim Akhter Reversible H2 storage capacity of Ni functionalized carbyne (C10) complex, Journal of Inorganic and Organometallic Polymers and Materials, 2022
199. Qudsia Sehar Hameed,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Khadijah Mohammedsaleh Katubi,Rao Aqil Shehzad, Norah Salem Asaiari,M. S. Al-Buriahi Exohedrally and endohedrally doped calix-4-pyrrole surface by Alkali and alkaline earth metals for potential applications as high-performance NLO materials, Structural Chemistry, 2022
200. Ahmed Bilal Shah,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Sehrish Sarfaraz, Muhammad Yar , Nadeem Sadiq Sheikh, Hassan H. Hammud Remarkable single atom catalyst of transition metal (Fe, Co & Ni) doped on C2N surface for hydrogen dissociation reaction, Nanomaterials, 2022
201. Naima Rafique,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Hillia Fatima,Muhammad Ans, Javed Iqbal Alkali and Transition Metal-Doped 15-Crown-5 with Enhanced Nonlinear Optical Response: A DFT Study, Journal of Computational Biophysics and Chemistry, 2022
202. Amina Rafique,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Hadia Maqbool, Rao Aqil Shehzad,Ijaz Ahmad Bhatti, Abraham Elmushyakhi, Ahmed M. Shawky, Javed Iqbal Alkali and transition metal doped 15-crown-5 (C5M) with enhanced non linear optical response: A DFT study, International Journal of Quantum Chemistry, 2022
203. Naveen Kosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mazhar Amjad Gilani,Muhammad Arshad Shedding light on static and dynamic hyperpolarizabilities of thia[7&8]circulenes, toward their NLO applications, Journal of Molecular Modeling, 2022
204. Hasnain Sajid,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Mazhar Amjad Gilani Donor-π-Acceptor N-methyl-4,5-Diazacarbazole Based Ultra-High Performance Organic Solar Cells: A DFT Study, Energy Technology, 2022
205. Shanza Hameed,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Shehla Gul,Muhammad Ans,Ijaz Ahmed Bhatti , Rasheed Ahmad Khera Designing neodymium-doped hexamine complexant as novel IR NLO material with extremely large non-linear optical behavior, Journal of Molecular Modeling, 2022
206. Shehla Gul,Muhammad Ans,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Alvina Rasool,Shanza Hameed,Rao Aqil Shehzad Alkaline earth metals (Be, Mg, Ca) doped hexamine complexant with enhanced electronic and nonlinear optical properties, Journal of Molecular Modeling, 2022
207. Wisha Akram,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal,Emaan Nadeem ,M. S. Al-Buriahi,Sultan Alomairy,Khadijah Mohammedsaleh Katubi, Awad A. Ibraheem Enhanced Non-Linear Optical Response of Alkali Metal-Doped Nitrogenated Holey Graphene (C2N) , Journal of Molecular Structure , 2022
208. Shehla Gul,Muhammad Ans,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Ijaz Ahmed Bhatti,Ahmed M. Shawky Alkali metal (Na and Li) doped C18 nanocluster with boosted electronic and nonlinear optical properties, Optik - International Journal for Light and Electron Optics, 2022
209. Hadia Maqbool,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Amina Rafique,Ijaz Ahmad Bhatti,Ahmed M. Shawky Novel endohedrally and exohedrally metals (Li, Na, and K, Ag) doped (15-crown-5) with remarkable electronic, static and dynamic NLO response, Optik - International Journal for Light and Electron Optics, 2022
210. Sahiba Fareed,Mazhar Amjad Gilani,Sobia Tabassum,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Asim Laeeq Khan,Muhammad Yasin,Arsalan Ahmad Raja Modeling the nocturnal/diurnal and seasonal real world absorption spectra of polycyclic aromatic hydrocarbons and their derivatives in two Chinese polluted cities, Journal of Environmental Chemical Engineering, 2022
211. Amna Ayub,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Ans, Sehrish Gul,Ahmed M. Shawky, Javed Iqbal,Muhammad Ali Hashmi,Ahmed Lakhani Toward High-performance Quinoxaline Based Unfused Non-fullerene Acceptors for Organic Solar Cells, Electronics Materials Letters, 2022
212. NaveenKosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mazhar Amjad Gilani ,Muhammad Arshad,Abdul Rauf,Muhammad Ans,Laraib Zari NLO properties and electride characteristics of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes, Optik - International Journal for Light and Electron Optics , 2022
213. Mohammed A. Alkhalifah,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Muhammad Yar,Imene Bayach,Nadeem S. Sheikh Covalent Organic Framework (C6N6) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study, Materials, 2022
214. Annum Ahsan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Sehrish Sarfaraz,Mazhar Amjad Gilani,Zaheer Ahmad Alkaline earthides based on 15-crown-5 ether with remarkable NLO response, Eur. Phys. J. Plus, 2022
215. Amna Ayub,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal,Sehrish Gul,Riffat Ayub,Zeeshana Bibi,Muhammad Ali Hashmi ,Ahmed Lakhani,A. Dahshan Porphyrin based channel for separation of proton isotope: A density functional theory study, Journal of Physics and Chemistry of Solids, 2022
216. Sana Qureshi,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Misbah Asif,Hasnain Sajid,Mazhar Amjad Gilani,Muhammad Arshad Selective electrochemical sensing of formaldehyde over thioformaldehyde, phosgene and thiophosgene by using h-g-C3N4 nanoflake, Materials Science in Semiconductor Processing, 2022
217. Imene Bayach,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Nadeem S. Sheikh,Yasair S. S. Al-Faiyz,Mohammed A. Alkhalifah,Nadiah Almutlaq Phototunable Absorption and Nonlinear Optical Properties of Thermally Stable Dihydroazulene–Vinylheptafulvene Photochrome Pair, ACS Omega, 2022
218. Faiz Rasool,Ajaz Hussain,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Yar,Muhammad Sajid,Muhammad Ali Khan,Hafiz Muhammad Asif,Muhammad Imran,Mohammed A. Assiri Nonlinear optical response of 9,10-bis(phenylethynyl)anthracene mediated by electron donating and electron withdrawing substituents: A density functional theory approach, Materials Science in Semiconductor Processing, 2022
219. Maryam Munir,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Faiza Ahsan,Muhammad Yar Theoretical investigation of double-cubed polycationic cluster (Sb7Se8Cl2)3+ for the storage of helium and neon, Materials Science in Semiconductor Processing, 2022
220. Rehana Bano,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Sabir Hussain, Muhammad Arshad,Abdur Rauf Lanthanum doped corannulenes with enhanced static and dynamic nonlinear optical properties: A first principle study, Physica B: Condensed Matter, 2022
221. Afsheen Saba,Shabbir Muhammad ,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Fatima Sarwar,Mubashar Ilyas ,Javed Iqbal,Abdullah G. Al-Sehemi,Mazhar Amjad Gilani ,Muhammad Adnan Insighting the inhibitory potential of novel modafinil drug derivatives against estrogen alpha (ERα) of breast cancer through a triple hybrid computational methodology, Journal of Molecular Liquids, 2022
222. Emaan Nadeem,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Wisha Akram,Rao Aqil Shehzad,Asma M Alenad,T.A. Taha Alkaline earth metals doped C2N with enhanced non-linear optical properties, Optik, 2022
223. Riaz Hussain, Muhammad Adnan,Jongchul Lim,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Saba Nawab,Muhammad Usman Khan,Muhammad Khalid,Zobia Irshad Role of novel carbon-oxygen-bridged Z-shaped non-fullerene acceptors for high efficiency organic solar cells, Synthetic Metals, 2022
224. Areeba Asif,Muhammad Ans, Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Nimra Maqsood,Zainab Mufarreh Elqahtani,M.S. Al-Buriahi,Sultan Alomairy,Z.A.Alrowaili DFT study of transition metal doped calix-4-pyrrole with excellent electronic and nonliner optical properties, Computational and Theoretical Chemistry, 2022
225. Fakhar Hussain,Riaz Hussain,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Adnan,Shabbir Muhammad,Zobia Irshad,Muhammad Usman Khan,Junaid Yaqoob Insights into the nonlinear optical (NLO) response of pure Aum (2 ≥ m ≤ 7) and copper-doped Aum–xCux clusters, RSC Advances, 2022
226. Satenik Mkrtchyan,Viktor O. Iaroshenko,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Michal Jakubczyk,Suneel Lanka,Muhammad Yar,Mika Sillanpää,Christine M. Thomas,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Mechanochemical Ni-Catalysed Arylation of orthoHydroxyarylenaminones: Synthesis of Isoflavones, Advanced Synthesis & Catalysis, 2022
227. Sania Bibi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Iqbal Zaman ,Sehrish Sarfaraz,Muhammad Yar,Abdul Niaz,Ayesha Khan,Muhammad Ali Hashmi Structure and electronic characterization of pristine and functionalized single wall carbon nanotube interacting with sulfide ion: A density functional theory approach, Journal of Molecular Liquids, 2022
228. Faiqa Khaliq,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Aqsa Afzaal,Sobia Tabassum,Asim Laeeq Khan,Muhammad Yasin Surface functionalization of Si6Li6 cluster with superalkalis to achieve high nonlinear optical response: A DFT study, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2022
229. Hayat Ullah,Hayat Ullah,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Hussan Zada,Fahad Khan,Shawkat Hayat,Fazal Rahim,Amjad Hussain,Amina Manzoor,Abdul Wadood,Ashfaq Ur Rehman,Sehrish Sarfaraz Benzimidazole bearing thiourea analogues: Synthesis, β-glucuronidase inhibitory potential and their molecular docking study, Journal of Molecular Structure, 2022
230. Ayesha Mukhtar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Sehrish Sarfaraz Organic transformations in the confined space of porous organic cage CC2; catalysis or inhibition, RSC Advances, 2022
231. Tamseela Bibi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Tabish Jadoon Two state “ON–OFF” NLO switch based on coordination complexes of iron and cobalt containing isomeric ligand: a DFT study, RSC Advances, 2022
232. Abid Hussain,Rasheed Ahmad Khera,Javed Iqba,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,N.M.A. Hadia,M.M. Hessien ,Saba Zahid,Rao Aqil Shehzad, Ali Raza Ayub DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties, Journal of Molecular Structure, 2022
233. Alvina Rasool,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Saba Zahid,Nada Alfryyan, Ali Raza Ayub,Mohammed Salim Akhtar,M.S. Al Buriahif,El Sayed Youse Remarkable non-linear optical properties of gold cluster doped graphyne (GY): A DFT study, Journal of Molecular Graphics and Modelling, 2022
234. Naveen Kosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Laraib Zari,Mazhar Amjad Gilani Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li6, Surfaces and Interfaces, 2022
235. Saniyah Amin,Shabbir Muhammad,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sami Ullah,Abdullah G. Al-Sehemi,H Algarni,H Algarni,Khurshid Ayub Molecular docking, dynamics, and quantum chemical study of vanillylacetone and beta-hydroxy ketone derivatives against Mpro of SARS-CoV-2, South African Journal of Chemistry, , 2022
236. Amna Ayub,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal,Sehrish Gul,Muhammad Ali Hashmi,Ahmed Lakhani,Saleem Iqbal Hetero-porphyrin based channel for separation of proton isotope: A density functional theory study, Microporous and Mesoporous Materials, 2022
237. Javaria Naeem,Sobia Tabassum,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Rehana Bano,Anam Arooj Assessment of alkali/alkaline-earth metals doped cubanes as high performance nonlinear optical materials by first-principles study, Journal of Science: Advanced Materials and Devices, 2022
238. Atazaz Ahsin ,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Theoretical investigation of lithium-based clusters Lin (where n = 3, 5, 7) with remarkable electronic and frequency-dependent NLO properties, European Physical Journal Plus, 2022
239. Tayyaba Murtaza,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Naveen Kosar,Mazhar Amjad Gilani,Khizar Hussain Shah DFT studies on electrochemical properties of halide ions doped GDY-28 nanoflake for Na-ion battery applications, Materials Science in Semiconductor Processing, 2022
240. Misbah Asif,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Hasnain Sajid,Mazhar Amjad Gilani Superhalogen doping of aromatic heterocycles; effective approach for the enhancement of static and dynamic NLO response, vacuum, 2022
241. Noureen Kanwal,Raiz Hussain,Muhammad Yasir Mehboob,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Abdul Sattar,Muhammad A Assiri,Muhammad Imran,Ajaz Hussain,Mirza Irfan Yawar,Riaz Hussain,Muhammad KHalid,Talha Hussain DFT based modeling of asymmetric non‑fullerene acceptors for high‑performance organic solar cell, Optical and Quantum Electronics, 2022
242. Muhashar Ilyas,Shabbir Muhammad,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Saniyah Amin,Abdullah G Al-sehemi,H. Algarni,Saleh S Alarfaji,Muhammad Y. Alshahrani Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19, Chemical Papers, 2022
243. Muhammad Fahad Asif,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Rehana Bano,Robina Farooq, Shabbir Muhammad,Sobia Tabassum Shedding Light on the Second Order Nonlinear Optical Responses of Commercially Available Acidic Azo Dyes for Laser Applications, Dyes and Pigments, 2022
244. Uroosa Sohail,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Faizan Ullah Olympicene as a high performance sensor for lung irritants: A dispersion corrected DFT inshight, Materials Science in Semiconductor Processing, 2022
245. Faiza Fayyaz,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Yar,Adnan Gulzar First principles calculations of the adsorption of fluorouracil and nitrosourea on CTF-0; organic frameworks as drug delivery systems for cancer treatment, Journal of Molecular Liquids, 2022
246. Sana Qureshi,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Misbah Asif,Hasnain Sajid,Mazhar Amjad Gilani First-principles study for electrochemical sensing of neurotoxin hydrazine derivatives via h-g-C3N4 quantum dot, Surfaces and Interfaces, 2022
247. Naveen Kosar ,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mazhar Amjad Gilani,Shabbir Muhammad Benchmark DFT approach for the calculation of bond dissociation energies of the M-O2 bond: a key step in water splitting reactions, ACS omega, 2022
248. Hasnain Sajid,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach , Surfaces and Interfaces, 2022
249. Ali Raza Ayub,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Umar Yaqoob,Sidra Rafiq,Rao Aqil Shehzad,Hui Li,K. H. Mahmoud,Khalid A Elsayed A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3), Journal of Inorganic and Organometallic Polymers and Materials, 2022
250. Nimra Maqsood,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Areeba Asif,Ashraf Y. Elnaggar,Gaber A. M. Mersal,Mohamed M. Ibrahim,Salah M. ElBahy DFT study of alkali and alkaline earth metals doped benzocryptand with remarkable NLO properties , RSC Advances , 2022
251. Muhammad Yasir Mehboob,Riaz Hussain,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Faiza Younus,Saba Jamil,Malik Muhammad Asif Iqbal,Nargis Sultana,Muhammad Ramzan Saeed Ashraf Janjua Computation Assisted Design and Prediction of Alkali‑Metal‑Centered B12N12 Nanoclusters for Efcient H2 Adsorption: New Hydrogen Storage Materials, Journal of Cluster Science, 2022
252. Humera, Ijaz Ahmad Bhatti,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Mohsin,Nyla Amjad, Rao Aqil Shehzad,T A Taha Enhancement of NLO properties of supersalt (Al(BH4)3)-doped graphene: a DFT study, Journal of Molecular Modeling , 2022
253. Uroosa Sohail,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>, Faizan Ullah ,Shabbir Muhammad Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation, ACS Omega, 2022
254. Hasnain Sajid,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sidra Khan ,Mazhar Amjad Gilani ,Umar Farooq, Muhammad Salim Akhtar Ab initio study for superior sensitivity of graphyne nanofake towards nitrogen halides over ammonia, Journal of Molecular Modeling, 2022
255. Rehana Bano ,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Muhammad Arshad, Ahsan Sharif,Sobia Tabassum Mixed superalkalis are a better choice than pure superalkalis for B12N12 nanocages to design high-performance nonlinear optical materials, Dalton Transactions, 2022
256. Abdul Sattar,Riaz Hussain,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sahar Ishaq,Mohammed A. Assiri,Muhammad Imran,Ajaz Hussain,Mirza Arfan Yawer,Saleem Jan,Riaz Hussain,Muhammad Yasir Mehboob,Muhammad Khalid Non-fullerene near-infrared sensitive acceptors "Octacyclic naphto [1,2-b:5,6-b] dithiophene core" for organic solar cell applications: In Silico Molecular engineering, ACS Omega, 2022
257. H. Sajid,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,S. Khan,M. A. Gilani,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,M. S. Akhter Ab-initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia, Journal of Molecular Modeling, 2022
258. Talha Ishfaq,Rasheed Ahmad Khera,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Saba Zahid,Umer Yaqoob,Rao Aqil Shehzad Enhancement in non-linear optical properties of carbon nitride (C2N) by doping with superalkali (Li3O): A DFT study, Computational and Theoretical Chemistry, 2022
259. Rao Aqil Shehzad,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,M.S. Al-Buriahi,Nada Alfryyan,H.H. Somaily,Sultan Alomairy Quantum chemical approach to study TIPSTAP derivatives with anticipated minimized crystal roughness for photovoltaic application with estimated PCE of over 20%, Solar Energy, 2022
260. Ehsan Rashid,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal,Muhammad Khan,Yaser El-Badry,Rasheed Ahmad Khera Synergistic end-capped engineering on non-fused thiophene ring based acceptors to enhance the photovoltaic properties of organic solar cells, RSC Advances, 2022
261. Naila Ghani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Naveen Kosar,Sana Sadaf,Muhammad Khalid,Sadia Noor DFT Study of the Possible Reaction Path for Radical Promoted Esterification Mechanism of Free Fatty Acids of Soapnut Oil for the Production of Biodiesel, Letters in Organic Chemistry, 2022
262. Saim Riaz,Riaz Hussain,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Adnan,Muhammad Usman Khan,Shabbir Muhammad, Junaid Yaqoob,Muhammad Usman Alvi,Muhammad Khalid,Zobia Irshad Ab Initio Study of 2-Dimensional Cross-Shaped Non-Fullerene Acceptors for Efficient Organic Solar Cells, ACS Omega, 2022
263. Saira Khan, Muhammad Yasir Mehboob,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Riaz Hussain, Abdul Satar,Mohammed A. Assiri, Muhammad Imran,Ajaz Hussain, Mirza Arfan Yawer,Riaz Hussain,Sajjad Hussain Sumra, Muhammad Khalid Quantum chemical designing of novel fullerene free acceptor molecules for organic solar cell applications, Journal of Molecular Modeling, 2022
264. Faiza Ahsan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Yar,Adnan Gulzar Therapeutic potential of C2N as targeted drug delivery system for fluorouracil and nitrosourea to treat cancer: A theoretical study, Journal of Nanostructure in Chemistry, 2022
265. Muhammad Yasir Mehboob,Muhammad Usman Khan,Muhammad Khalid,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Riaz Hussain,Junaid Yaqoob,Rafia Rehman,Muhammad Bilal Ahmed Siddique,Muhammad Mujahid Alam,Muhammad Imran First example of vinylbenzene based small photovoltaic molecules: Towards the development of efficient D-π-A configured optoelectronic materials for bulk heterojunction solar cell, Physica B. Condensed Matter, 2022
266. Junaid Yaqoob,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Sobia Tabassum,Ather Farooq Khan,Shagufta Perveen,Jucai Yang Optimized Nonlinear Optical (NLO) Response of Silicon Carbide Nanosheet by Alkali Metals Doping: A DFT Insight, European Physical Journal Plus, 2022
267. Saba Zahid,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal, Alvina Rasool,Ali Raza Ayub,M. S. Al-Buriahi, Norah Alwadai,H. H. Somaily Silver cluster doped graphyne (GY) with outstanding non-linear optical properties, RSC Advances, 2022
268. NailaSattar,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Hasnain Sajid,SobiaTabassum Potential sensing of toxic chemical warfare agents (CWA) by twiseted nanographenes: A first principle approach, Science of the Total Environment, 2022
269. AtazazAhsin,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> M@[12-crown-4] and M@[15-crown-5] where (M=Li, Na, and K); The very first examples of non-conventional one alkali metal-containing alkalides with remarkable static and dynamic NLO response, Physica E, 2022
270. SehrishSarfaraz,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Yar,Adnan Ali Khan,Rashid Ahmad DFT investigation of adsorption of nitro-explosives over C2N surface: Highly selective towards trinitro benzene, Journal of Molecular Liquids, 2022
271. MisbahAsif,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,HasnainSajid,Mazhar Amjad Gilani Highly accurate DFT investigation for triggering the ultra-strong static and dynamic nonlinear optical properties of superalkali doped aminated graphdiyne (NH2-GDY) donor-π-acceptor (D-π-A) quantum dots, Polyhedron, 2022
272. Sehrish Sarfaraz,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Yar,Muhammad Ans,Mazhar Amjad Gilani,Ralf Ludwig,Muhammad Ali Hashmi,Masroor Hussain,Shabbir Muhammad Computational investigation of a covalent triazine framework (CTF-O) as an efficient electrochemical sensor, RSC Advances, 2022
273. Iram Gul,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Yar, Arsalan Ahmed, Muhammad Ali Hashmi Permeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions, RSC Advances, 2022
274. RehanaBano,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Muhammad Arshad,Ahsan Sharif,SobiaTabassum Superalkali (Li2F, Li3F) doped Al12N12 electride with enhanced static and dynamic nonlinear optical responses and refractive indices, Materials Science in Semiconductor Processing, 2022
275. Muhammad Hussnain, Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Rao Aqil Shehzad,Shabbir Muhammad,Abdullah G. Al-Sehemi,Saleh S. Alarfaji,Muhammad Yaseen Shedding light on the optical and nonlinear optical properties of superalkali-doped boorphene, Journal of Molecular Modeling, 2022
276. AnnumAhsan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sehrish Sarfaraz,Faiza Fayyaz,Maria Asghar Enhanced non-linear optical response of Calix[4]pyrrole complexant based earthides in the presence of oriented external electric field, Journal of Molecular Liquids, 2022
277. Arooza Rafiq,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Riaz Hussain,Muhammad Usman Khan, Muhammad Yasir Mehboob, Muhammad Khalid ,Shehnaz, Mohammed Mujahid Alam,Muhammad Imran Novel Star-Shaped Benzotriindole-Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High-Performance Organic Solar Cells , Energy Technology, 2022
278. Ayesha Ashraf,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,John M. Herbert,Shabbir Muhammad, Bilal Ahmad Farooqi,Umar Farooq, Muhammad Salman Theoretical approach to evaluate the gas-sensing performance of graphene nanoribbon/oligothiophene composites, ACS Omega, 2022
279. Alvina Rasool,Muhammad Ans,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Saba Zahid,Shabbir Muhammad Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells, ACS Omega, 2021
280. Atazaz Ahsin,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Ahmed Bilal Shah 17. Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; A DFT study, RSC Advances, 2021
281. Michal Jakubczyk,Satenik Mkrtchyan,Viktor O. Iaroshenko,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Suneel Lanka,Muhammad Yar,Mohanad Shkoor,Michael Pittelkow Mechanochemical Transformation of CF3 Group: Synthesis of Amides and Schiff Bases, Advanced Synthesis & Catalysis, 2021
282. Rehana Bano,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>, Maria Asghar, Javed Iqbal, Sobia Tabassum, Rozalina Zakaria,Mazhar Amjad Gilani A Theoretical Perspective on Strategies for the Fabrication of High Performance Nonlinear Optical Materials, Frontiers in Materials, 2021
283. Palwasha Khan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Muhammad Jamshaid, Sobia Tabassum,Shagufta Perveen, Jucai Yang, Mazhar Amjad Gilani Exploring the interaction of ionic liquids with Al12N12 and Al12P12 nanocages for better electrode-electrolyte materials in super capacitors , Journal of Molecular Liquids, 2021
284. Faiz Rasool,Ajaz Hussain,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,MuhammadTariq,Khalid Mahmood,Sammer Yousuf,Muhammad Yar,Muhammad Khalid,Hafiza Saba Samreen,Mehreen Lateef,Abdul Malik 15. Experimental and Theoretical investigations on (E)-3-(4-ethoxyphenyl)-1-(2-(trifluoromethyl)phenyl)prop-2-en-1-one and (E)-3-(naphthalen-2-yl)-1-(2-(trifluoromethyl) phenyl)prop-2-en-1-one: DNA binding, Urease inhibition and Promising NLO response, Journal of Molecular Structure, 2021
285. SehrishSarfaraz,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Yar 18. Covalent triazine framework (CTF-0) surface as a smart sensing material for the detection of CWAs and industrial pollutants, Materials Science in Semiconductor Processing, 2021
286. Hasnain Sajid,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Misbah Asif,Mazhar Amjad Gilani,Mohammed Salim Akhter Novel microporous B6N6 covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome, Surfaces and Interfaces, 2021
287. MisbahAsif,Hasnain Sajid,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Adnan Ali Khan,Rashid Ahmad,Muhammad Ans,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach, Journal of Molecular Graphics and Modelling, 2021
288. SaqibShafiq,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal,Rao Aqil Shehzad,Muhammad Yaseen,Ali RazaAyub,Khaled H.Mahmoud,Zeinhom M.El-Bahy 20. DFT study of OLi3 and MgF3 Doped Boron Nitride with Enhanced Nonlinear Optical Behavior, , Journal of Molecular Structure, 2021
289. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal,Muhammad Ishaq,RAo Aqil Sheshzad,Muhammad Yaseen,Saleem Iqbal DFT study of superhalogen-doped borophene with enhanced nonlinear optical properties, Journal of Molecular Modeling, 2021
290. AtazazAhsin,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> 22. Superalkali-based alkalides Li3O@[12-crown-4]M (where M= Li, Na, and K) with remarkable static and dynamic NLO properties; A DFT study, Materials Science in Semiconductor Processing, 2021
291. Sunaina Wajid ,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Naveen Kosar, Faizan Ullah, Mazhar Amjad Gilani,Shabbir Muhammad Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials, , ACS Omega, 2021
292. Naveen Kosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,HiraTahir,Mazhar Amjad Gilani,Muhammad Imran 21. Remarkable nonlinear optical response of Mn@C20 (M = Na & K and n = 1–6); a DFT outcome, Materials Science in Semiconductor Processing, 2021
293. FaizanUllah,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mazhar Amjad Gilani,Muhammad Imran 30. C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach, Computational and Theoretical Chemistry, 2021
294. FaizanUllah,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight, International Journal of Hydrogen Energy, 2021
295. Amna Bibi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Shabbir Muhammad,Shafiq UrRehman, Shamsa Bibi,Muhammad Adnan, Muhammad Khalid,Shahid Bashir Chemically Modified Quinoidal Oligothiophenes for Enhanced Linear and Third-Order Nonlinear Optical Properties , ACS Omega, 2021
296. AtazazAhsin,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Extremely large static and dynamic nonlinear optical response of small superalkali clusters NM3M’ (M, M’=Li, Na, K), Journal of Molecular Graphics and Modelling, 2021
297. Rehana Bano,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Muhammad Arshad,Ahsan Sharif,Shagufta Perveen,SobiaTabassum,Jucai Yang 23. Face specific doping of Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane with superalkalis and alkaline earth metals leads to enhanced static and dynamic NLO responses, Journal of Physics and Chemistry of Solids, 2021
298. Mahira Rafiq,Rasheed Ahmad Khera,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Maham Salim,Muhammad Khalid Tuning the optoelectronic properties of scaffolds by using variable central core unit and their photovoltaic applications, Chemical Physics Letters, 2021
299. Tabish Jadoon,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Atazaz Ahsin,Faizan Ullah Adsorption mechanism of p-aminophenol over silver graphene composite: A first principles study, Journal of Molecular Liquids, 2021
300. Rabbia Khan,Muhammad Tariq,Ataf Ali Altaf,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Ajaz Hussain,Atia Batool,Faiz Rasool,Muhammad Yar,Muhammad Sirajuddin,Faizan Ullah,Saqib Ali,Arusa Akhtar,Samia Kausar Synthesis, characterization, antimicrobial, cytotoxic, DNA-interaction, molecular docking and DFT studies of novel di- and tri-organotin(IV) carboxylates using 3-(3-nitrophenyl)2-methylpropenoic acid, Journal of Coordination Chemistry, 2021
301. Misbah Asif,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Hasnain Sajid,Muhammad Ans 24. A first principles study on electrochemical sensing of highly toxic pesticides by using porous C4N nanoflake, Journal of Physics and Chemistry of Solids, 2021
302. Misbah Asif,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Hasnain Sajid,Mazhar Amjad Gilani,Mohammed Salim Akhter Electrochemical sensing behavior of graphdiyne nanoflake towards uric acid: a quantum chemical approach, Journal of Molecular Modeling, 2021
303. Atazaz Ahsin,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Remarkable electronic and NLO properties of bimetallic superalkali clusters: A DFT study, Journal of Nanostructure in Chemistry, 2021
304. Faiqa Khaliq,SobiaTabassum,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Shabbir Muhammad First example of lanthanum as dopant on Al12N12 and Al12P12 nanocages for improved electronic and nonlinear optical properties with high stability, Materials Science in Semiconductor Processing, 2021
305. Faiz Rasool,Muhammad Khalid,Ajaz Hussain,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Yar,Muhammad Tariq,Mehreen Lateef,Muhammad Kashif,Sana Iqbal Facile synthesis, DNA binding, Urease inhibition, anti-oxidant, molecular docking and DFT studies of 3-(3-Bromo-phenyl)-1-(2-trifluoromethylphenyl)-propenone and 3-(3-Bromo-5 chloro-phenyl)-1-(2-trifluoromethylphenyl)-propenone, Journal of molecular Liquids, 2021
306. Naveen Kosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Hira Tahir,Mazhar AmjadGilani,Muhammad Arshad Impact of even number of alkaline earth metal doping on the NLO response of C20 nanocluster; a DFT outcome , Computational and Theoretical Chemistry, 2021
307. Shahid Hussain,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Shahzad Ali Shahid Chatha,Abdullah Ijaz Hussain,Riaz Hussain,Muhammad Yasir Mehboob,Asim Mansha, Nabeel Shahzad A theoretical framework of Zinc decorated inorganic Mg12O12 nanoclusters for efficient COCl2 adsorption: A step forward towards development of COCl2 sensing materials , ACS Omega, 2021
308. Ghulam Bary,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Imran Jamil,Muhammad Arslan, Lubna Ghani, Waqar Ahmed,Haseen Ahmed,Gohar Zaman,Muhammad Sajid,Riaz Ahmad,Duohui Huang, Futi Liu, Yue Wang Regio- and stereoselective functionalization of alkenes with emphasis on mechanistic insight and sustainability concerns, Journal of Saudi Chemical Society, 2021
309. Atazaz Ahsin,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Zintl based superatom P7M2 (M=Li, Na, K & Be, Mg, Ca) clusters with excellent second and third-order nonlinear optical response, Materials Science in Semiconductor Processing, 2021
310. Ayesha Hanif,Rida Kiran,Rasheed Ahmad Khera,Ayesha Ayoub,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal Tuning the optoelectronic properties of superalkali doped phosphorene, Journal of Molecular Graphics and Modelling, 2021
311. Tamseela Bibi,Tabish Jadoon,Shabbir Muhammad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Second-order NLO properties and two-state switching effects oftransition metal redox complexes of iron and cobalt: A DFT study, Journal of Molecular Graphics and Modelling, 2021
312. Tabish Jaddon,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations, Materials Science in Semiconductor Processing , 2021
313. Muhammad Yasir Mehboob,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Fakhar Hussain, Riaz Hussain,Shaukat Ali, Zobia Irshad, Muhammad Adnan Designing of Inorganic Al12N12 Nanocluster with Fe, Co, Ni, Cu, and Zn Metals for Efficient Hydrogen Storage Materials, Journal of Computational Biophysics and Chemistry, 2021
314. Sajida Munsif,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Permeation selectivity of pristine and vacancy defected hexagonal boron membranes for alkaline earth metal and ions, Journal of Biomolecular Structure and Dynamics, 2021
315. Shahid Hussain,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Shahzad Ali Shahid Chatha, Abdullah Ijaz Hussain,, Riaz Hussain, Muhammad Yasir Mehboob,Asim Mansha,Nabeel Shahzad 16. In Silico designing of Mg12O12 nanoclusters with late transition metal for NO2 adsorption: An efficient approach towards development of NO2 sensing materials, ACS Omega, 2021
316. Palwasha Khan,SobiaTabassum,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Mazhar Amjad Gilani Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation , Optics and Laser Technology , 2021
317. Muhammad Hamid Butt,Muhammad Ali Hashmi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Syeda Huda Mehdi Zaidi,Nabeela,Muhammad yar,Mirza Arfan Yawer,Muhammad Abid Zia,Ayesha Khan Cu-doped phosphorene as highly efficient single atom catalyst for CO oxidation: A DFT study , Molecular Catalysis, 2021
318. Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Iqra Munir,Mehvish Perveen,Sidra Nazir,Rasheed Ahmad Khera,Ali Raza Ayub Therapeutic potential of graphyne as a new drug-delivery system for daunorubicin to treat cancer: A DFT study, Journal of Molecular Liquids, 2021
319. Manzar Ishaq ,Asim Laeeq Khan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mazhar Amjad Gilan,Faizan Ahmad,Zobila Muhammad Afzal,Ifra Arshad,Muhammad Roil Bilad Theoretical and experimental investigation of CO2 capture through choline chloride based supported deep eutectic liquid membranes, Journal of Molecular Liquids, 2021
320. Rimsha Baloach, Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>, Anila Asif, Sobia Tabassum A New Strategy of bi‑Alkali Metal Doping to Design Boron Phosphide Nanocages of High Nonlinear Optical Response with Better Thermodynamic Stability, Journal of Inorganic and Organometallic Polymers and Materials, 2021
321. Zulqarnain Chaughtai,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Muhammad Ali Hashmi, Muhammad yar Electronic structure of polypyrrole composited with a low percentage of graphene nanofiller, Physical Chemistry Chemical Physics, 2021
322. Atazaz Ahsin,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Oxacarbon superalkali C3X3Y3 (X ¼ O, S and Y ¼ Li, Na, K) clusters as excess electron compounds for remarkable static and dynamic NLO response, Journal of Molecular Graphics and Modelling, 2021
323. Muhammad Sohail,SobiaTabassum,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Faiqa Khaliq Influence of bi-alkali metals doping over Al12N12 nanocage on stability and optoelectronic properties: A DFT investigation , Radiation Physics and Chemistry, 2021
324. Hasnain Sajid,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sidra Khan Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study, Journal of Molecular Modeling, 2021
325. Maryum Munir,Muhammad Yar,Faiza Ahsan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Unprecedented saturation limit achieved by inorganic polycationic cluster (Sb7Te8) 5þ for light noble gases (He & Ne), Journal of Molecular Graphics and Modelling, 2021
326. Rida Kiran,Rasheed Ahmad Khera,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Asmat Ullah Khan,Ayesha Ayoub,Naseem Iqbal Study of nonlinear optical properties of superhalogen and superalkali doped phosphorene, Journal of Molecular Structure, 2021
327. Misbah Asif,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Hasnain Sajid,Faizan Ullah,Sidra Khan,Mazhar Amjad Gilani,Muhammad Arshad,Mohammed Salim Akhter Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole, Computational and Theoretical Chemistry, 2021
328. Saima Khan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mazhar Amjad Gilani,Sajida Munsif,Shabbir Muhammad,Ralf Ludwig Inorganic electrides of alkali metal doped Zn12O12 nanocage with excellent nonlinear optical response , Journal of Molecular Graphics and Modelling , 2021
329. Faiqa Khaliq,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,SobiaTabassum Exploring Li4N and Li4O superalkalis as efficient dopants for the Al12N12 nanocage to design high performance nonlinear optical materials with high thermodynamic stability, Polyhedron, 2021
330. Naveen Kosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,HiraTahir DFT studies of single and multiple alkali metals doped C24 fullerene for electronics and nonlinear optical applications, Journal of Molecular Graphics and Modelling, 2021
331. HasnainSajid,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Sana Malik,Umer Rashid Hydrogen adsorption on Ge52−, Ge92− and Sn92− Zintl clusters: A DFT study, Computational and Theoretical Chemistry, 2021
332. Tabish Jaddon,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Tariq Mahmood DFT study on the sensitivity of silver-graphene quantum dots for vital and harmful analytes, Journal of Physics and Chemistry of Solids , 2021
333. Muhammad Yar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Faiza Ahsan,Adnan Gulzar Adsorption and sensor applications of C2N surface for G-series and mustard series chemical warfare agents, Microporous and Mesoporous Materials , 2021
334. Hassan H. Hammud,Gregory J. McManus,Michael J. Zaworotko,Rola N. Tabesh, Hairul Islam M. Ibrahim,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,· Ralf Ludwig The co‑crystal of copper(II) phenanthroline chloride complex hydrate with p‑aminobenzoic acid: structure, cytotoxicity, thermal analysis, and DFT calculation, Monatshefte für Chemie - Chemical Monthly, 2021
335. Asmat Ullah Khan,Rasheed Ahmad Khera,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Shabbir Muhammad ,Rao Aqil Sheshzad DFT study of superhalogen (AlF4) doped boron nitride for tuning their nonlinear optical properties , Optik , 2021
336. Naveen Kosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sajida Munsif Storage and permeation of hydrogen molecule, atom and ions (Hþ and H¡) through silicon carbide nanotube; a DFT approach, International Journal of Hydrogen Energy, 2021
337. Asmat Ullah Khan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal,Rasheed Ahmad Khera,Naveed Anjum,Rao Aqil Shehzad,Saleem Iqbal DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties, RSC Advances, 2021
338. Naveen Kosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,HiraTahir,Mazhar Amjad Gilani Theoretical modification of C24 fullerene with single and multiple alkaline earth metal atoms for their potential use as NLO materials, Journal of Physics and Chemistry of Solids , 2021
339. Hasnain Sajid,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Faizan Ullah,Sidra Khan,Muhammad Arshad Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-] thiophene complexes; a DFT approach, RSC Advances, 2021
340. Faizan Ullah,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Sundus Irshad,Saima Khan,Muhammad Ali Hashmi,Ralf Ludwig Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study, Journal of Physics and Chemistry of Solids, 2020
341. Sidra Khan,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Hasnain Sajid Sensing of toxic Lewisite (L1, L2, and L3) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis, Journal of Physical Organic Chemistry, 2020
342. Tabish Jaddon,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Silver cluster (Ag6) decorated coronene as non-enzymatic sensor for glucose and H2O2, Journal of Molecular Graphics and Modelling, 2020
343. Tabish Jadoon,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study, Journal of Molecular Graphics and Modelling, 2020
344. Muhammad Danish,Muhammad Asam Raza,Sana Iftikhar,Muhammad Waseem Mumtaz,Muhammad Nawaz Tahir,<a href="MemberDetails.aspx?memberID=641" title="Dr. Umer Rashid ">U. Rashid</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Synthesis, single-crystal X-ray diffraction, and in vitro biological evaluation of sodium, cobalt, and tin complexes of o-nitro-/o-methoxyphenylacetic acid: experimental and theoretical investigation, Monatshefte für Chemie - Chemical Monthly, 2020
345. Riaz Hussain,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Imran,Muhammad Yasir Mehboob,Muhammad Ali,Muhammad Usman Khan,Mirza Arfan Yawer,Muhammad Saleem,Ahmad Irfan,Mohammed A Assiri Exploration of adsorption behavior, electronic nature and NLO response of hydrogen adsorbed Alkali metals (Li, Na and K) encapsulated Al12N12 nanocages, Journal of Theoretical and Computational Chemistry, 2020
346. Rao Aqil Sheshzad,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Faisal Nawaz,Shabbir Muhammad,Ali Raza Ayub,Saleem Iqbal Enhanced linear and nonlinear optical response of superhalogen (Al7) doped graphitic carbon nitride (g-C3N4) , Optik, 2020
347. Bilal Ahmad Farooqi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Yar,Ayesha Ashraf,Umar Farooq Polyaniline emeraldine salt as selective electrochemical sensor for HBr over HCl: a systematic density functional theory study through oligomer approach, Journal of Molecular Modeling, 2020
348. Annum Ahsan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mazhar Amjad Gilani,Saima Khan Endohedral metallofullerene electrides of Ca12O12 with remarkable nonlinear optical response, RSC Advances, 2020
349. Muhammad Yar,Ahmed Bilal Shah,Muhammad Ali Hashmi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Selective detection and removal of picric acid by C2N surface from a mixture of nitro-explosives, New Journal of chmistry, 2020
350. Sidra Khan,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Yar,Naveen Kosar,Muhammad Arshad,Muhammad Nauman Zahid First-principles study for exploring the adsorption behavior of G-series nerve agents on graphdyine surface, Computational and Theoretical Chemistry, 2020
351. Faiza Jilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal,Izza Shahid, Muahammad Yaseen, Muhammad Shabir Mahr,Muhammad Khalid Rational design of naphthalimide based small molecules non-fullerene acceptors for organic solar cells, Computational and Theoretical Chemistry, 2020
352. Shabbir Muhammad ,Chin-Hung Lai,Abdullah G. Al-Sehemi,Thamraa Alshahrani,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Exploring the twisted molecular configurations for tuning their optical and nonlinear optical response properties: A quantum chemical approach, Journal of Molecular Graphics and Modelling, 2020
353. Atazaz Ahsin,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Theoretical investigation of superalkali clusters M2OCN and M2NCO (where M=Li, Na, K) as excess electron system with significant static and dynamic nonlinear optical response , Optik, 2020
354. Atazaz Ahsin,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Akhtar Ali Alkaline earth metals serving as source of excess electron for alkaline earth metals to impart large second and third order nonlinear optical response; a DFT study, Journal of Molecular Graphics and Modelling, 2020
355. Naveen Kosar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=641" title="Dr. Umer Rashid ">U. Rashid</a>,Faizan Ullah,Muhammad Imran,Muhammad Naeem Ahmed Theoretical investigation of halides encapsulated Na@B40 nanocages for potential applications as anodes for sodium ion batteries, Materials Science in Semiconductor Processing, 2020
356. Saira Sajjad,Muhammad Ali Hashmi,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Permeation of second row neutral elements through Al12P12 and B12P12 nanocages; a first-principles study, Journal of Molecular Graphics and Modelling, 2020
357. Sundas Irshad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Faizan Ullah,Saima Khan,Ralf Ludwig First row transition metals decorated boron phosphide nanoclusters as nonlinear optical materials with high thermodynamic stability and enhanced electronic properties; A detailed quantum chemical study, Optics and Laser Technology, 2020
358. Bilal Ahmad Farooqi,Muhammad Yar,Ayesha Ashraf,Umar Farooq,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Remarkable enhancement in sensor ability of polyaniline upon composite formation with ZnO for industrial effluents, Journal of Molecular Graphics and Modelling, 2020
359. Bilal AhmadFarooqi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Yar,Ayesha Ashraf,Umar Farooq Graphene-polyaniline composite as superior electrochemical sensor for detection of cyano explosives, European Polymer Journal, 2020
360. Hasnain Sajid,Faizan Ullah,Muhammad Yar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses, New Journal of Chemistry, 2020
361. Muhammad Yasir Mehboob,Muhammad Usman Khan,Riaz Hussain,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Abdul Sattar,Muhammad Kaleem Ahmad,Zobia Irshad,Saira,Muhammad Adnan,Riaz Hussain. Designing of benzodithiophene core-based small molecular acceptors for efficient non-fullerene organic solar cells, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020
362. Mehvish Perveen,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal,Sidra Nazir,Ahmad Wahab Arshad,Muhammad Issa Khan,Maria shamim,Muhammad Asif Khan Therapeutic potential of graphitic carbon nitride as a drug delivery system for cisplatin (anticancer drug): A DFT approach, Biophysical Chemistry , 2020
363. Muhammad Yar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Ali Hashmi The C2N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX3 (X ¼ Cl, Br, I) explosives, RSC Advances, 2020
364. Faiza Younas,Riaz Hussain,Muhammad Usman Khan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Yasir Mehboob,Ali Umar,Zobia Irshad,Muhammad Adnan Efficient Cu Decorated Inorganic B12P12 Nanoclusters for Sensing Toxic COCl2 Gas: A Detailed DFT Study, Journal of computational Biophysics and Chemistry, 2020
365. Sidra Khan,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Hasnain Sajid Adsorption behaviour of chronic blistering agents on graphdiyne; excellent correlation among SAPT, reduced density gradient (RDG) and QTAIM analyses, Journal of Molecular Liquids, 2020
366. Irfan Yousaf,Rasheed Ahmad Khera,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sehrish Gul,Sobia Jabeen,Anaum Ihsan Isatin-derived non-fullerene acceptors for efficient organic solar cells , Materials Science in Semiconductor Processing, 2020
367. Bilal Ahmed Farooqi,Ayesha Ashraf,Umar Farooq,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Comparative study on sensing abilities of polyaniline and graphene polyaniline composite sensors toward methylamine and ammonia, polymer for advanced techniologies, 2020
368. Saira Sajjad,Akhtar Ali,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Janus alkaline earthides with excellent NLO response from sodium and potassium as source of excess electrons; a first principles study, Journal of Molecular Graphics and Modelling, 2020
369. Shahid Hussain,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Shahzad Ali Shahid Chatha, Abdullah Ijaz Hussain, Riaz Hussain, Muhammad Yasir Mehboob, Tahsin Gulzar,Asim Mansha,Nabeel Shahzad Designing novel Zn decorated inorganic B12P12 nanoclusters with promising electronic properties. A step forward towards efficient CO2 sensing materials, ACS Omega, 2020
370. Hasnain Sajid,Sidra Khan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study, Journal of Molecular Graphics and Modelling, 2020
371. Naveen Kosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Kiran Shehzadi Nonlinear optical response of sodium based superalkalis decorated graphdiyne surface: A DFT study, OPTIK, 2020
372. Riaz Hussain ,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Saeed, Muhammad Yasir Mehboob,Saif Ullah Khan, Muhammad Usman Khan,Muhammad Adnan,Mahmood Ahmed, Javed Iqbal Density functional theory study of palladium clusters adsorption on graphene support , RSC Advances, 2020
373. Faizan Ullah,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Remarkable second and third order nonlinear optical properties of organometallic C6Li6–M3O electrides, New Journal of Chemistry, 2020
374. Muhammad Yar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Ali Hashmi,Ayesha Khan Carbon nitride 2-D surface as a highly selective electrochemical sensor for V-series nerve agents, Journal of Molecular Liquids, 2020
375. Sajida Munsif,Naveen Kosar,Muhammad Ali Hashmi,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Synergic effect of pore size engineering and applied electric field on the controlled permeation of alkali metal atoms and ions across pristine and defected h-BN sheet, New Journal of Chemistry, 2020
376. Muhammad Yasir Mehboob,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Riaz Hussain,Muhammad Khalid,Javed Iqbal,Muhammad Adnan,Mahmood Ahmed,Kainat Atiq,Khalid Mahmood,Muhammad Usman Khan Enhancement in Photovoltaic Properties of N,Ndiethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells , ChemistrySelect , 2020
377. Annum Ahsan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Adamanzane based alkaline earthides with excellent nonlinear optical response and ultraviolet transparency, Optics & Laser Technology, 2020
378. Faizan Ullah,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Naveen Kosar,Asghar Ali,Maria Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study, Physica E: Low-dimensional Systems and Nanostructures, 2020
379. Shahid Hussain,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Yasir Mehboob,Muhammad UsmanKhan,Riaz Hussain,Muhammad Adnan,shahzad Ali Shaid Chatha,Abdullah Ijaz Hussain,Ali Umer,Mahmood Ahmed Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study, ACS Omega, 2020
380. Arsalan Ahmed,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Ali Hashmi Permeation Selectivity of Alkali Metal Ions Through Crown Ether Based Ion Channels, Journal of Molecular Liquids, 2020
381. Tabish Jadoon,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol, Journal of Molecular Liquids, 2020
382. Hira Tahir,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Naveen Kosar Outstanding NLO response of thermodynamically stable single and multiple alkaline earth metals doped C20 fullerene, Journal of Molecular Liquids, 2020
383. Muhammad Yar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Expanding the horizons of covalent organic frameworks to electrochemical sensors; A case study of CTF-FUM, Microporous and Mesoporous Materials, 2020
384. Muhammad Ans,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal,Mahalingavelar Paramasivam,Ralf Ludwig,Muhammad Zahid Designing Alkoxy-Induced based high Performance near Infrared Sensitive Small Molecule Acceptors for Organic Solar Cells, Journal of Molecular Liquids, 2020
385. Saghir Abbas,Faisal Rashid ,Emine Ulker,Sumera Zaib,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sana Ullah,Muhammad Arif Nadeem,Sammer Yousuf,Ralf Ludwig,Saqib Ali,Jamshed Iqbal Anticancer evaluation of a Manganese Complex on HeLa and MCF-7 Cancer Cells: Design, Deterministic Solvothermal Synthesis Approach, Hirshfeld analysis, DNA Binding, Intracellular Reactive Oxygen Species (ROS) Production, Electrochemical Characterization and Density Functional Theory, Biomolecular Structure and Dynamics, 2020
386. Hasnain Sajid,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sidra Khan High selectivity of cyclic tetrapyrrole over tetrafuran and tetrathiophene toward toxic chemicals; A first-principles study, Microporous and Mesoporous Materials, 2020
387. Shahid Hussain,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Abdullah Ijaz Hussain,Riaz Hussain,Muhammad Yasir Mehboob, Shabbir Muhammad,Zaheer Ahmad,shahzad Ali Shaid Chatha Zinc doped boron phosphide nanocluster as efficient sensor for SO2, Journal of Chemistry, 2020
388. Hasnain Sajid,Faizan Ullah,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Cyclic versus straight chain oligofuran as sensor:A detailed DFT study, Journal of Molecular Graphics and Modeling, 2020
389. Naveen Kosar,Kiran Shehzadi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Theoretical study on novel superalkali doped graphdiyne complexes: uniqe approach for the enhancement of electronic and nonlinear optical response, Journal of Molecular Graphics and Modeling, 2020
390. Naveen Kosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Saman Gul,Ali Bahader,Mazhar Amjad Gilani,Muhammad Arshad Significant nonlinear optical response of alkaline earth metals doped beryllium and magnesium oxide nanocages, Materials Chemistry and Physics, 2020
391. Ayesha Ashraf,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Umar Farooq, Bilal Ahmad Farooqi Electronic structure of polylthiophene gas sensors for chlorinated analytes, Journal of Molecular Modeling, 2020
392. Faizan Ullah,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Naveen Kosar,Muhammad Nadeem Arshad,Mazhar Amjad Gilani Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response, Optics and Laser Technology, 2020
393. Nadia Bibi,Naveen Kosar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Theoretical investigation on radical anion promoted electrocyclization in photochromes, Journal of Molecular Graphics and Modelling, 2020
394. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Ans,Xiudi Xiao,Javed Iqbal Tuning opto-electronic properties of alkoxy-induced based electron acceptors in infrared region for high performance organic solar cells, Journal of Molecular Liquids, 2020
395. Syeda Shamila Hamdani,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Bilal Ahmad Khan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Naeem Ahmed,Shahid Hameed,Kulsoom Akhter Synthesis, crystal structures, computational studies and α-amylase inhibition of three novel 1,3,4-oxadiazole derivatives, Journal of Molecular Structure, 2020
396. Hasnain Sajid,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Exceptionally high NLO response and deep ultraviolet transparency of superalkali doped macrocyclic oligofuran rings, New Journal of Chemistry, 2020
397. Tabish Jadoon,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Kevin Carter-Fenk,Muhammad Bilal Ahmed Siddique,John M.Herbert,Riaz Hussain,Sarosh Iqbal,Javed Iqbal Silver clusters tune up electronic properties of graphene nanoflakes: A comprehensive theoretical study, Journal of Molecular Liquids, 2020
398. Annum Ahsan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Extremely large nonlinear optical response and excellent electronic stability of true alkaline earthides based on hexaammine complexant, Journal of Molecular Liquids, 2020
399. Muhammad Yar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Ali Hashmi Nitrogenated holey graphene (C2N) surface as highly selective electrochemical sensor for ammonia, Journal of Molecular Liquids, 2019
400. Naveen Kosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sobia Tabassum,Muhammad Arshad,Mazhar Amjad Gilani Doping superalkali on Zn12O12 nanocage constitutes a superior approach to fabricate stable and high-performance nonlinear optical materials, Optics and Laser Technology, 2019
401. Ayesha Ashraf,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Kevin Carter-Fenk,John M. Herbert,, Bilal Ahmad Farooqi,Umar Farooq Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study, The Journal of Physical Chemistry C , 2019
402. Faizan Ullah,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Naveen Kosar,Asghar Ali,Maria Design of novel inorganic alkaline earth metal doped aluminum nitride complexes (AEM@Al12N12) with high chemical stability, improved electronic properties and large nonlinear optical response, OPTIK, 2019
403. Fazl-i-Sattar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Arsalan Ahmed,HabibUllah,Zakir Ullah,MuhammadTariq External stimulus controlled recombination of hydrogen in photochromic dithienylethene frustrated lewis pairs, International Journal of Hydrogen Energy, 2019
404. Naveen Kosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mazhar A. Gilani,Faheem Shah Benchmark approach to search of cost‐effective and accurate density functional for homolytic cleavage of C─Mg bond of Grignard reagent, International Journal of Quantum Chemistry, 2019
405. Muhammad Ans,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal,Ijaz Ahmad Bhatti Designing dithienonaphthalene based acceptor materials with promising photovoltaic parameters for organic solar cells, RSC Advances, 2019
406. E. Aali,A. S. Rad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, S. Hallajian,D. Zangeneh,M. Tavakoli,M. Peyravi Enhancement in the mechanical property of NBR/PVC nanocomposite by using sulfur and electron beam curing in the presence of Cloisite 30B nanoclay, Journal of Macromolecular Science, Part A, 2019
407. Arshad Farooq Butt,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Moazzam Hussain Bhatti,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Naeem Ahmed,Muhammad Aziz Choudhary,Muhammad NawazTahir Synthesis, structural properties, DFT studies, antimicrobial activities and DNA binding interactions of two newly synthesized organotin(IV) carboxylates, Journal of Molecular Structure, 2019
408. Shamraiz Hussain Talib,Shabbir Muhammad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sajjad Hussain,Sambath Baskaran, Javed Iqbal Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study, Journal of molecular modeling, 2019
409. Amina Tariq,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Javed Iqbal, Sidra Nazir,Ahmad Wahab Arshad, Faisal Nawaz DFT study of the therapeutic potential of phosphorene as a new drug-delivery system to treat cancer, RSC Advances, 2019
410. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Ans,Javed Iqbal,Shabbir Muhammad Development of fullerene free acceptors molecules for organic solar cells: A step way forward toward efficient organic solar cells, Computational and Theoretical Chemistry, 2019
411. Taj Rehman,Muhammad Aurang Zeb,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,De-BingPu,Wajiha Liaqat,Wei-LieXiao,Muhammad Sajid,Riaz Hussain Density functional theory, molecular docking and bioassay studies on (S)-2-hydroxy-N- (2S,3S,4R,E)-1,3,4 trihydroxyicos-16-en-2-yl)tricosanamide, Heliyon, 2019
412. Hasnain Sajid,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> A comprehensive DFT study on sensing abilities of cyclic oligothiophenes (nCT), New Journal of Chemistry, 2019
413. Gulraiz Ahmad,<a href="MemberDetails.aspx?memberID=641" title="Dr. Umer Rashid ">U. Rashid</a>,Nasir Rasool,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Komal Rizwan,Atif Ali Altaf,Mohd Zobir Hussein Role of pyridine nitrogen in palladium catalyzed imine hydrolysis; A case study of (E)-1-(3-bromothiophen-2-yl)-N-(4-methylpyridin-2-yl)methanimine. , Molecules, 2019
414. Farah Manzoor,Muhammad Ans, Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Faisal Nawaz Designing dithienothiophene (DTT) based donor materials with efficient photovoltaic parameters for organic solar cells, Journal of Molecular Modeling, 2019
415. Saira Sajjad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Muhammad Ali Hashmi Density functional theory study of structural, electronic and CO adsorption properties of anionic Scn- (n =2-13) clusters, Computational and Theoretical Chemistry, 2019
416. Hasnain Sajid,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Arshad Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine),, Computational and Theoretical Chemistry, 2019
417. Kiran Shehzadi,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Theoretical study on design of novel superalkalis doped graphdiyne: a new donor-acceptor (D-π-A) strategy for enhancing NLO response, Applied Surface Science, 2019
418. Shahid Ali Khan,Achyut Adhikari,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,AliyaFarooq,Saima Mahar,Muhammad Nasimullah Qureshi,Abdur Rauf,Sher Bahadar Khan,Ralf Ludwig,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Isolation, characterization and DFT study of epoxy ring containing withanolides from Withania coagulans Dunal, Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy, 2019
419. Santosh Kumar,Joonseok Koh,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Shabbir Muhammad,Muhammad Khalid A combined experimental and computational study of 2,2’-(diazene-1,2-diylbis(4,1-phenylene))bis(6-(butylamino)1H-benzo[de]isoquinoline-1,3(2H)-dione): Synthesis, optical and nonlinear optical properties, Optik, 2019
420. Nadeem S. Sheikh,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Ali Hashmi,Sajida Munsif,Mazhar Amjad Gilani,Mohammed A.Alkhalifah,Afsar Khan Dihydroazulene-vinylheptafulvene based photoswitchable Lewis pairs for tunable H2 activation, International Journal of Hydrogen Energy, 2019
421. <a href="MemberDetails.aspx?memberID=114" title="Dr. Muhammad Bilal">M.Bilal</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=1755" title="Dr. Muhammad Fahad">M. Fahad</a>,<a href="MemberDetails.aspx?memberID=161" title="Dr.Muhammad Ayub">M.Ayub</a>,<a href="MemberDetails.aspx?memberID=296" title="Dr.Zakir Hussain">Z.Hussain</a>,Bilal Ahmad Zafar Amin Natural dolomite as a low-cost adsorbent for efficient removal of As(III) from aqueous solutions, Materials Research Express, 2019
422. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Ali Shokuhi Rad Change in the electronic and nonlinear optical properties of Fullerene through its incorporation with Sc-, Fe-, Cu-, and Zn transition metals , Applied Physics A, 2019
423. Bibi Saima,Nasir Khan,Yasair S.S.Al-Faiyz,Ralf Ludwig,Wajid Rehman,MianHabib-ur-Rehman,Nadeem S.Sheikh,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Photo-tunable linear and nonlinear optical response of cyclophanediene-dihydropyrene photoswitches, Journal of Molecular Graphics and Modelling, 2019
424. Muhammad Ans,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Ehsan Ali,Berti lEliasson Spirobifluorene based small molecules as an alternative to traditional fullerene acceptors for organic solar cells, Materials Science in Semiconductor Processing, 2019
425. Bibi Saima,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Yan Alexandar Wang,Riaz Hussain,Shabbir Muhammad Thermal decomposition of syn- and anti-dihydropyrenes; functional group dependent decomposition pathway, Journal of Molecular Modeling, 2019
426. Hasnain Sajid,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Mian H.R. Mahmood Comparative investigation of sensor application of polypyrrole for gaseous analytes, Journal of Physical Organic Chemistry, 2019
427. Saghir Abbas,Saqib Ali,Muhammad Arif Nadeem,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Manzar Sohail,Ralf Ludwig,Shabbir Muhammad Synthesis, X-ray crystal structure and spin polarized DFT study of high spin Mn based metal-organic framework, Journal of Molecular Structure, 2019
428. Faizan Ullah,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Naveen Kosar Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A DFT study, Applied Surface Science, 2019
429. Muhammad Ans, Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Bertil Eliasson, Muhammad Jawwad Saif, Hafiz Muhammad Asif Javed Designin of non-fullerene 3D star-shaped acceptors for organic solar cells, Journal of Molecular Modeling, 2019
430. Naveen Kosar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Moneeba Asgar Halides encapsulation in aluminum/boron phosphide nanoclusters: An effective strategy for high cell voltage in Na-ion battery, Materials Science in Semiconductor Processing, 2019
431. Faizan Ullah,Naveen Kosar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response, New Journal of Chemistry, 2019
432. Muhammad Ans,Javed Iqbal,Bertil Eliasson,Muhammad Jawwad saif,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Opto-electronic properties of non-fullerene fused-undecacyclic electron acceptors for organic solar cells, Computational Materials Science, 2019
433. Muhammad Ans,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Ijaz Ahmad Bhatti Designing indacenodithiophene based non-fullerene acceptors with a donor–acceptor combined bridge for organic solar cells, RSC Advances, 2019
434. Naveen Kosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Benchmark DFT Studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energy. , Journal of Molecular Modeling, 2019
435. Ayesha Bibi,Muhammad Danish,Abdullah Mohamed Asiri,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Khola Gilani,Muhammad Asam Raza,Muhammad Ashfaq,Muhammad Nadeem Arshad Antiradical, antimicrobial and enzyme inhibition evaluation of sulfonamide derived esters; synthesis, X-Ray analysis and DFT studies, Journal of Molecular Structure, 2019
436. Muhammad Ans,Javed Iqbal,Zahoor Ahmad,Shabbir Muhammad, Riaz Hussain,Bertil Eliasson,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Designing Three‐dimensional (3D) Non‐Fullerene Small Molecule Acceptors with Efficient Photovoltaic Parameters, ChemistrySelect, 2018
437. Saira Sajjad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Ralf Ludwig,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Theoretical insight into structural and electronic properties of cationic Scn+ (n=2-13): A benchmark study, Solid State Sciences, 2018
438. Sajida Munsif,Maria,Saima Khan,Asghar Ali,Mazhar Amjad Gilani,Javed Iqbal,Ralf Ludwig,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Remarkable nonlinear optical response of alkali metal doped aluminum phosphide and boron phosphide nanoclusters, Journal of Molecular Liquids, 2018
439. Hassan H. Hammud,Hamaoui, Bassem El,Nida H. Noubani,Xingliang Feng,Zhong-Shuai Wu,Mullen Klaus,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Carbon-cobalt nanostructure as an efficient adsorbent of Malachite Green, Nanoscience & Nanotechnology-Asia, 2018
440. Naveen Kosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Dr. Farhan Hafeez,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Detailed mechanistic study of radical mediated chemoselective phosphination of aryl halide, ChemistrySelect, 2018
441. Farah Suhail,Madeeha Batool,Muhammad Imran Din, Misbahul Ain Khan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sobia Tabassum,Asma Tufail Shah Synthesis and characterization of immobilized 1-(1,3-diphenyl-5-hydroxy-1H-pyrazol-4-yl)ethanone on silica gel and its use for aqueous heavy metal removal, Desalination and Water Treatment, 2018
442. Zeenat Zara,JavedIqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sana Iftikhar,Salah Ud-DinKhan,Sajjad Haider,Bertil Eliasson Designing dibenzosilole and methyl carbazole Based Donor Materials with favourable Photovoltaic Parameters for Bulk Heterojunction Organic Solar Cells, Computational and Theoretical Chemistry, 2018
443. Fatima Wasim,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>, Naveen Kosar Sensor applications of polypyrrole for oxynitrogen analytes; A DFT study, Journal of Molecular Modeling, 2018
444. Shahid Ali Khan,Saima Maher,Nadra Naheed,Maria,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Aliya Farooq,Sher Bahadar Khan,Zarbad Shah Isolation, spectroscopic and density functional theory of two withanolide glycosides, Journal of Molecular Structure, 2018
445. Naveen Kosar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Accurate theoretical method for homolytic cleavage of C-Sn bond: A benchmark approach, Computational and Theoretical Chemistry , 2018
446. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Ali Shokuhi Rad Nonlinear optical, IR and orbital properties of Ni doped MgO nanoclusters: A DFT investigation, Computational and Theoretical Chemistry, 2018
447. Komal Rizwan,Nasir Rasool,Ravya Rehman,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Tahir Rasheed, Gulraiz Ahmad,Ayesha Malik,Shakeel Ahmad Khan,Muhammad Nadeem Akhtar,Noorjahan Banu Alitheen,Muhammad Nazirul Mubin Aziz Facile Synthesis of N- (4-bromophenyl)-1-(3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: their characterization and DFT studies, Chemistry Central Journal, 2018
448. Muhammad Islam,Dr. Abdul Hameed,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Dr. Muhamamd Moazzam Naseer,Prof. Dr. Javid Hussain,Dr. Rima D. Alharthy,Dr. Asnuzilawati Asari,Prof. Dr. Ralf Ludwig,Dr. Mariya al- Rashida,Dr. Zahid Shafiq Receptor-Spacer-Fluorophore Based Coumarin-Thiosemicarbazones as Anion Chemosensors with “Turn on” Response: Spectroscopic and Computational (DFT) Studies, ChemistrySelect, 2018
449. Sajida Munsif,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Diffusion of alkali metal atoms (Li, Na, K) on aluminum nitride and boron nitride nanocages; A density functional theory study, Journal of Molecular Liquids, 2018
450. Riaz Hussain,Abdullah IjazHussain,Shahzad Ali Shahid Chatha,Usman Hanif,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Density functional theory and surface reactivity study of bimetallic AgnYm (n+m = 10) clusters, Solid State Sciences, 2018
451. Shabbir Muhammad,Santosh Kumar,Joonseok Koh,Munusamy Saravanabhavan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mukesh Chaudhary Synthesis, characterisation, optical and nonlinear optical properties of thiazole and benzothiazole derivatives: a dual approach, Molecular Simulations, 2018
452. Murtazaq Madni,Muhamad Naeem Ahmed,Shahid Hameed,Syed Wadood Ali Shah,<a href="MemberDetails.aspx?memberID=641" title="Dr. Umer Rashid ">U. Rashid</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Nawaz Tahir ,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Synthesis, quantum chemical, in vitro acetyl cholinesterase inhibition and molecular docking studies of four new coumarin based pyrazolylthiazole nuclei, Journal of Molecular Structure, 2018
453. Komal Rizwan, Muhammad Zubair, Nasir Rasool,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Noorjahan Banu Alitheen,Muhammad Nadeem Akhtar,, Faiz-ul-Hassan Nasim, Snober Mona Bukhary, Viqar Uddin Ahmad, Mubeen Rani, Muhammad Nazirul Mubin Aziz Palladium (0) Catalyzed Suzuki Cross-Coupling reaction of 2,5-dibromo-3- methylthiophene: Selectivity, Characterization, DFT Studies and their Biological Evaluations , Chemistry Central Journal, 2018
454. Ali Shokuhi Rad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> How can nickel decoration affect H2 adsorption on B12P12 nano-heterostructures?, Journal of Molecular Liquids, 2018
455. Yasir Arshad,Saima Khan,Muhammad Ali Hashmi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Transition metal doping: a new and effective approach for remarkably high nonlinear optical response in aluminum nitride nanocages, New Journal of Chemistry, 2018
456. Ibanga Okon Isaac,Iqra Munir, Mariya al-Rashida,Syed Abid Ali,Zahid Shafiq,Muhammad Islam,Ralf Ludwig,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Khalid Mohammed Khan,Abdul Hameed Novel Acridine-Based Thiosemicarbazones as “Turn-on” Chemosensors for Selective Recognition of Fluoride anion: A Spectroscopic and Theoretical Study, Royal Society Open Science, 2018
457. komal rizwan,sarosh iqbal,nasir rasool,muhammad N. Akhtar, Muhammad T. Ansari,hira farooq,hira israr,tahir rasheed,Seema Zareen,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Selective arylation of phenol proteted propygyl bromide via pd-catalysed Suzuki coupling reaction: synthesis, mechanistic studies by DFT calculations and Their Pharmacological Aspects, Acta Poloniae Pharmaceutica - Drug Research , 2018
458. Muhammad Naeem Ahmed,Beenish Sadiq,Najim A.Al-Masoudi,Khawaja Ansar Yasin,Shahid Hameed,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Nawaz Tahir Synthesis, crystal structures, computational studies and antimicrobial activity of new designed bis((5-aryl-1,3,4-oxadiazol-2-yl)thio)alkanes, Journal of Molecular Structure, 2018
459. Ali Shokuhi Rad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Nonlinear optical and electronic properties of Cr-, Ni-, and Ti- substituted C20 fullerenes: A quantum-chemical stud, Materials Research Bulletin, 2018
460. Saghir Abbas,Hafiza Huma Nasir,<a href="MemberDetails.aspx?memberID=190" title="Sumera Zaib">S.Zaib</a>,Saqib Ali,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Nawaz Tahir,<a href="MemberDetails.aspx?memberID=533" title="Dr. Jamshed Iqbal">Dr. Jamshed Iqbal</a> Carbonic anhydrase inhibition of Schiff base derivative of imino-methyl-naphthalen-2-ol: Synthesis, structure elucidation, molecular docking, dynamic simulation and density functional theory calculations, Journal of Molecular Structure, 2018
461. Farah Manzoor,Zeenat Zara,Dr. Javed Iqbal,Dr. Bertil Eliasson,Dr. Muhammad Shabir Mahr,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Theoretical Calculations of the Optical and Electronic Properties of Dithienosilole- and Dithiophene-Based Donor Materials for Organic Solar Cells, ChemistrySelect, 2018
462. Shakeel Ahmad Khan,Sammia Shahid,Sadia Kanwal,Komal Rizwan,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Synthesis of novel metal complexes of 2-((phenyl (2-(4-sulfophenyl) hydrazono) methyl) diazenyl) benzoic acid formazan dyes: Characterization, antimicrobial and optical properties studies on leather, Journal of Molecular Structure, 2018
463. Nafees Iqbal, Syed Abid Ali,Iqra Munir,Saima Khan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mariya al-Rashida, Muhammad Islam,Zahid Shafiq,Ralf Ludwig,Abdul Hameed Acridinedione as selective flouride ion chemosensor: a detailed spectroscopic and quantum mechanical investigation, RSC Advances, 2018
464. Sajida Munsif,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Permeability and storage ability of inorganic X12Y12 fullerenes for lithium atom and ion, Chemical Physics Letters, 2018
465. Muhammad Naeem Ahmed,Khawaja Ansar Yasin,Sadiq-ur-Rehman, Rashid Mehmood,<a href="MemberDetails.aspx?memberID=641" title="Dr. Umer Rashid ">U. Rashid</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Nawaz Tahir ,Abdul Majeed Khan Synthesis, Characterization, Anti-leishmanial Activity and in silico Studies of 5-(4-methoxyphenyl)-2-(undecylthio)-1,3,4-oxadiazole, Journal of the Chemical Society of Pakistan , 2018
466. Naveen Kosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study, Journal of Molecular Structure, 2017
467. Zeenat Zara,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Irfan,Athar Mahmood,Rasheed Ahmad Khera,Bertil Eliasson A comparative study of DFT calculated and experimental UV/Visible spectra for thirty carboline and carbazole based compounds, Journal of Molecular Structure, 2017
468. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Ali Shokuhi Rad Substitutional doping of zirconium-, molybdenum-, ruthenium-, and palladium: An effective method to improve nonlinear optical and electronic property of C20 fullerene, Computational and Theoretical Chemistry, 2017
469. Urooj Gul,Mazhar Amjad Gilani, Sobia Tabassum,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Abdulrahman I. Alharthi,Mshari A. Alotaibi,Mohammed Geesi, Rizwan Sheikh,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Copper Doped Al12N12 Nano-cages: Potential Candidates for Nonlinear Optical Materials, Applied Physics A, 2017
470. Hasnain Sajid,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> High sensitivity of polypyrrole sensor for uric acid over urea, acetamide and sulfonamide: A density functional theory study, Synthetic Metals, 2017
471. SairaSherzaman,Sadiq-ur-Rehman,Muhammad Naeem Ahmed,Bilal Ahmed Khan,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad NawazTahir Thiobiuret based Ni(II) and Co(III) complexes: Synthesis, molecular structures and DFT studies, Journal of Molecular Structure, 2017
472. Hasnain Sajid,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> An Accurate Comparative Theoretical Study of Interaction of furan, pyrrole and thiophene with Various Gaseous Analytes, Journal of Molecular Modeling, 2017
473. Maria,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Theoretical study of the non linear optical properties of alkali metal (Li, Na, K) doped aluminum nitride nanocages , RSC Advances, 2017
474. Sahar,Alina Bari,Zeenat Zara,Muhammad Irfan,Bertil Eliasson,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal Benchmark Study of Bond Dissociation Energy of Si-X (X=F, Cl, Br, N, O, H and C) Bond Using Density Functional Theory (DFT), Journal of Molecular Structure, 2017
475. Asim Laeeq Khan,Ayesha Ilyas,Mazhar Amjad Gilani,Ivo F.J. Vankelecom,Nawshad Muhammad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Supported protic ionic liquid membrane based on 3-(trimethoxysilyl) propan-1-aminium acetate for the highly selective separation of CO2, Journal of Membrane Science, 2017
476. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Binding affinity and permeation of X12Y12 nanoclusters for helium and neon, Journal of Molecular Liquids, 2017
477. Saira Sajjad,Maria,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Benchmark study of structural and vibrational properties of scandium clusters, Journal of Molecular Structure, 2017
478. Iram Shahzadi,Aqsa Shaukat,Zeenat Zara,Muhammad Irfan,Bertil Eliasson,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Javed Iqbal Estimation of Optical rotation of Ɣ-Alkylidenebutenolide, Cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by Density Functional Theory (DFT) Approach, Chirality, 2017
479. Maria,Javed Iqbal,Ralf Ludwig,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Phosphides or Nitrides for Better NLO Properties? A Detailed Comparative Study of Alkali Metal Doped Nano-cages, Materials Research Bulletin, 2017
480. Ali Shokuhi Rad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Adsorption of thiophene on the surfaces of X12Y12 (X= Al, B and Y= N, P) nanoclusters; A DFT study, Journal of Molecular Liquids, 2017
481. Ali Shokuhi Rad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Adsorption properties of Acetylene and Ethylene molecules onto pristine and Nickel decorated Al12N12 nanoclusters, Materials Chemistry and Physics, 2017
482. Muhammad Nadeem,UzmaYunus,Moazzam H.Bhatti,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mazhar Mehmood,Muhammad Jawwad Saif Crystal structure, spectroscopic, electronic, luminescent and nonlinear optical properties of (s)-4-Amino-5-(1-hydroxy-ethyl)-2,4-dihydro-[1,2,4]triazole-3- thione: A combined experimental and DFT study, Journal of Physics and Chemistry of Solids, 2017
483. Riffat Un Nisa,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Mechanism of Zn(OTf)2 Catalyzed Hydroamination-Hydrogenation of Alkynes with Amines: Insight from Theory , New Journal of Chemistry, 2017
484. Ali Shokuhi Rad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> O3 and SO2 sensing concept on extended surface of B12N12 nanocages modified by Nickel decoration: A comprehensive DFT study, Solid State Sciences, 2017
485. <a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Naveen Kosar,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> DFT study of acceleration of Electrocyclization in Photochromes under Radical Cationic Conditions: Comparison with Recent Experimental Data, Tetrahedron, 2017
486. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Transportation of hydrogen atom and molecule through X12Y12 nano-cages, International Journal of Hydrogen energy, 2017
487. Muhammad Nadeem Arshad,Naveen Kosar, Abdullah M. Asiri,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Islam Ullah Khan,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>  Synthesis and Structural Properties of N-(2-bromo-4-nitrophenyl)-3-methoxy-4-oxo-3,4-dihydro-2H-benzo[e][1,2]thiazine-3-carboxamide 1,1-dioxide: A Comparative Experimental and Quantum Chemical Study, Journal of Chemical Society of Pakistan, 2017
488. Muhammad Arshad,Mehwish Jadoon,<a href="MemberDetails.aspx?memberID=17" title="Dr. Zafar Iqbal">Z. Iqbal</a>,Mehwish Fatima,<a href="MemberDetails.aspx?memberID=606" title="Dr. Muhammad Ali">Muhammad Ali</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Ashfaq Mahmood Qureshi,Muhammad Ashraf,Muhammad Nadeem Arshad,Abdullah M. Asiri,Amir Waseem,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Synthesis, molecular structure, quantum mechanical studies and urease inhibition assay of two new isatin derived sulfonylhydrazides, Journal of Molecular Structure, 2017
489. Muhammad Irfan,Javed Iqbal,Bertil Eliasson,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Usman Ali Rana,SalahUd-Din Khan Benchmark study of UV/Visible spectra of coumarin derivatives by computational approach, Journal of Molecular Structure, 2017
490. Muhammad Naeem Ahmed,Khawaja Ansar Yasin,Raja Ansar Hussain Khan,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Dilshad Malik,Muhammad Hafeez,Abdul Majeed Khan,M. Nawaz Tahir Synthesis, Crystal structure, Spectral analysis, DFT studies and antimirobial activity of ethyl 6-(4-(ethoxycarbonyl)1-H-1,2,3 triazol-1-yl pyridine-3-carboxylate , Journal of Pakistan Chemical Society, 2017
491. Muhammad Naeem Ahmed,Khawaja AnsarYasin,Shahid Hameed,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Ihsan-ulHaq,M. NawazTahir,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Synthesis, structural studies and biological activities of three new 2-(pentadecylthio)-5-aryl-1,3,4-oxadiazoles, Journal of Molecular Structure, 2017
492. Riaz Hussain,Abdullah IjazHussain,Shahzad Ali Shahid Chatha,Asim Mansha,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Density functional theory study of geometric and electronic properties of full range of bimetallic AgnYm (n + m = 10) clusters , Journal of Alloys and Compounds, 2017
493. Gulraiz Ahmad,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Nasir Rasool,Hafiz Mansor Ikram,Samreen Gul Khan,Muhammad Zubair,Eman Al-Zehrani,Usman Ali Rana,Muhammad Nadeem Akhtar,Noorjahan Banu Alitheen Efficient Synthesis of Novel Pyridine-Based Derivatives via Suzuki Cross-Coupling Reaction of Commercially Available 5-Bromo-2-methylpyridin-3-amine: Quantum Mechanical Investigations and Biological Activities., Molecules, 2017
494. Muhammad Irfan, Javed Iqbal,Ijaz Ahmad Bhatti,Sana Sadaf,Bertill Eliasson,Usman Ali Rana,Salah Ud Din Khan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Desigining of Donor-Acceptor-Donor (D-A-D) type small molecule donor materials with photovoltaic parameters, International Journal of Quantum Chemistry, 2017
495. Ali Shokuhi Rad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> DFT Study of Boron trichloride adsorption on the surface of Al12N12 nanocluster, Molecular Physics, 2017
496. Muhammad Sharif, Khurram Shoaib,Shahzad Ahmed,Sebastian Reimann,Jamshed Iqbal,Muhammad Ali Hashmi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Nazym Yelibayeva,Meirambek Ospanov,Mirgul Zh. Turmukhanova,Zharylkasyn A. Abilov,Peter Langer Synthesis of functionalised fluorinated pyridine derivative by site selective Suzuki-Miyaura cross coupling reactions of halogenated pyridines, Zeitschrift fur Naturforschung B, 2017
497. Muhammad Adnan,Javed Iqbal,Shamsa Alina,Riaz Hussain,Muhammad.Nadeem Akhtar,Muhammad Abid Rashid,Bertil Eliasson,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Fine tuning the optoelectronic properties of triphenylamine based donor molecules for organic solar cells , Zeitschrift für Physikalische Chemie, 2016
498. Ali Shokuhi Rad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Enhancement in hydrogen molecule adsorption on B12N12 nano-cluster by decoration of nickel, International Journal of Hydrogen Energy, 2016
499. Maria,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Enhanced electronic and non-linear optical properties of alkali metal metal (Li, Na, K) doped boron nitride nano-cages, Journal of Alloys and Compounds , 2016
500. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages , Journal of Materials Chemistry C, 2016
501. Wajid Rehman,Rehana Yasmeen,Fazal Rahim,Muhammad Waseem,Cun-Yue Guo,Zonera Hassan,<a href="MemberDetails.aspx?memberID=641" title="Dr. Umer Rashid ">U. Rashid</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Synthesis biological screening and molecular docking studies of some tin (IV) Schiff base adducts, Journal of Photochemistry & Photobiology, B: Biology, 2016
502. Riffat Un Nisa,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Nasir Shahzad Density functional theory study of linear and non-linear optical properties of Dihydroazulene-Vinylheptafulvene photoswitches, Computational and Theoretical Chemistry, 2016
503. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Ali Shokuhi Rad Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study., Vacuum, 2016
504. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Ali Shokuhi Rad Coordination of nickel atoms with Al12X12 (X = N, P) nanocages enhances H2 adsorption: A surface study by DFT, Vacuum, 2016
505. Ali Shokuhi Rad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Detailed surface study of adsorbed nickel on Al12N12 nano-cage, Thin Solid Films, 2016
506. Fatima Wasim,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> An accurate cost effective DFT approach to study sensor behaviour of polypyrrole for nitrate ion in gas and aqueous phase, PCCP, 2016
507. Muhammad Jawad Ahmad,Syed Fahad Hassan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Riffat Un Nisa,Muhammad Shahid Nadeem,Samina Nazir,Farzana Latif Ansari,Naveeda Akhtar Qureshi,<a href="MemberDetails.aspx?memberID=641" title="Dr. Umer Rashid ">U. Rashid</a> Synthesis, in vitro potential and computational studies on 2-amino-1,4-dihydropyrimidines as multitarget antibacterial ligands., Med Chem Res, 2016
508. Nasir Rasool,Aqsa Kanwal,Tehmina Rasheed ,Quratulain Ain ,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Muhammad Zubair ,Khalid Mohammed Khan ,Muhammad Nadeem Arshad,Abdullah M. Asiri ,Muhammad Zia-Ul-Haq ,Hawa Z. E. Jaafar One Pot Selective Arylation of 2-Bromo-5-Chloro Thiophene; Molecular Structure Investigation via Density Functional Theory (DFT), X-ray Analysis, and Their Biological Activities, International Journal of Molecular Sciences , 2016
509. Marium Ishtiaq, Iqra Munir,Mariya al-Rashida, Maria ,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Jamshed Iqbal,Ralf Ludwig,Khalid Mohammed Khan, Syed Abid Ali, Abdul Hameed Novel quinoxaline based chemosensors with selective dual mode of action: nucleophilic addition and host–guest type complex formation, RSC Advances, 2016
510. Mohammad M. Ibrahim, Mahmoud Al-Refai,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Basem F. Ali Synthesis, Spectral characterization and fluorescent assessment of 1,3,5-triaryl-2-pyrazoline derivatives: experimental and theoretical studies, Journal of Fluorescence , 2016
511. Riffat Un Nisa,Muhammad Ali Hashmi,Saira Sajjad,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Javed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Quantum mechanical investigation on acceleration of electrocyclic reactions through transition metal catalysis, Journal of Organometallic Chemistry, 2016
512. Abdul Hameed,Syeda Tazeen Zehra,Saba Abbas,Riffat UnNisa,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mariya-al-Rashida,Jürgen Bajorath,Khalid Mohammed Khan,Jamshed Iqbal One-pot synthesis of tetrazole-1,2,5,6-tetrahydronicotinonitriles and cholinesterase inhibition: Probing the plausible reaction mechanism via computational studies, Bioorganic Chemistry, 2016
513. Riffat Un Nisa,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>, Ralf Ludwig ,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Theoretical mechanistic investigation of zinc(II) catalyzed oxidation of alcohols to aldehydes and esters, RSC Advances, 2016
514. Riffat Un Nisa,Zanib Sugheer,Muhammad Ali Hashmi,Muhammad Sharif,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Ralf Ludwig,Javed Iqbal ,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Theoretical mechanistic investigation of zinc(II) catalyzed oxidative amidation of benzyl alcohols with amines, Polyhedron, 2016
515. Ali Shokuhi Rad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Ni adsorption on Al12P12 nano-cage: A DFT study, Journal of Alloys and Compounds, 2016
516. Bibi Saima,Afsar Khan,Riffat Un Nisa,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions, J Mol Model, 2016
517. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Ralf Ludwig Gas hydrates model for the mechanistic investigation of the Wittig reaction “on water”, RSC Advances, 2016
518. Ali Shokuhi Rad,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages, Journal of Alloys and Compounds, 2016
519. Muhammad Naeem Ahmed,Khawaja Ansar Yasin,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,M. Nawaz Tahir,Bilal Ahmad Khan,Muhammad Hafeez,Madiha Ahmed,Ihsanul-Haq Click one pot synthesis, spectral analyses, crystal structures, DFT studies and brine shrimp cytotoxicity assay of two newly synthesized 1,4,5-trisubstituted 1,2,3-triazoles, Journal of Molecular Structure, 2016
520. <a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Muhammad Arshad,Mazhar Amjad Gillani,<a href="MemberDetails.aspx?memberID=17" title="Dr. Zafar Iqbal">Z. Iqbal</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues, Journal of Molecular Modelling, 2015
521. Elena B. Bekyarova,Sandip Niyogi,Santanu Sarkar,Xiaojuan Tian,Mingguang Chen,Matthew L. Moser,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Reginald H. Mitchell, Robert.C.Haddon Stereochemical effect of covalent chemistry on the electronic structure and properties of the carbon allotropes and graphene surfaces, Synthetic Metals, 2015
522. Basem F. Ali,Zaher Judeh,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Synthesis, structure, spectroscopic and DFT studies of zinc(II) and manganese(II) complexes of 2-pyridine carboxaldehyde-N-methyl-N-2-pyridyl hydrazone, Polyhedron, 2015
523. <a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Muhammad Arshad, Mazhar Amjad Gilani,Zafar Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes: Conjugated versus non-conjugated analouges, J Mol Model, 2015
524. Mnaza Noreen,Nasir Rasool,Yasmeen Gull ,Vincenzo De Feo,Muhammad Zubair,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Faiz-ul-Hassan Nasim ,Asma Yaqoob ,Muhammad Zia-Ul-Haq Synthesis, Density Functional Theory (DFT), urease inhibition and antimicrobial activities of 5-aryl thiophenes bearing sulphonylacetamide moiety, Molecules, 2015
525. Umar Farooq,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Ali Hashmi,Rizwana Sarwar,Afsar Khan,Saleha Suleman Khan,Ajmal Khan,Mumtaz Ali Spectroscopic and Density Functional Theory Studies of A new rosane type diterpenoid from Stachys parviflora, Natural Products Research , 2015
526. Riffat Un Nisa,Maria, Fatima Wasim,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Ralf Ludwig,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Mechanistic insight of TiCl4 catalyzed formal [3 + 3] cyclization of 1,3-bis(silyl enol ethers) with 1,3-dielectrophiles, RSC Advances, 2015
527. Huma Aslam Bhatti,Nizam Uddin,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Bibi Saima,Maliha Uroos,Jamshed Iqbal ,Shazia Anjum ,Mark Edward Light, Abdul Hameed, Khalid Mohammed Khan Synthesis, Characterization of flavone, isoflavone, and 2,3-dihydrobenzofuran-3-carboxylate and density functional theory studies., Eurpoean Journal of Chemistry, 2015
528. Habib Ullah,Muhammad Kamran,Anwar-ul-Haq A.Shah,Salma Bilal,Asif A.Tahir,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Combined experimental and theoretical study of poly(aniline-co-pyrrole) oligomer, Polymer, 2015
529. Zakir Ullah,Ata-Ur-Rahman,Fazl-i-Sattar,Abdur Rauf,M. Yaseen,W. Hassan,Muhammad Tariq,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Asif Ali Tahir,Habib Ullah Density Functional Theory and Phytochemical Study of 8-Hydroxyisodiospyrin., Journal of Molecular Structure, 2015
530. Shah Masood Ahmad,Salma Bibi,Salma Bilal,Anwar-ul-Haq Ali Shah,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Spectral and Electronic Properties of p-Conjugated Oligomers and Polymers of Poly (o-chloroaniline-co-o-toluidine) Calculated with Density Functional Theory, Synthetic Metals, 2015
531. Taj Ur Rahman,Mohammad Arfan,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Wajiha Liaqat,Mazhar Amjad Gilani,Ghias Uddin,Ralf Ludwig,Khair Zaman,M. Iqbal Choudhary,Khanzadi Fatima Khattak,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Isolation, Spectroscopic and Density Functional Theory Studies of 7-(4-methoxyphenyl)-9H-Furo[2,3-F]chromen-9-one: A new Flavonoid from the Bark of Millettia Ovalifolia., Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
532. Maria,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Aromaticities of Five Membered Heterocycles through Dimethyldihydropyrene Probe by Magnetic and Geometric Criteria., Journal of Chemistry, 2015
533. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Aromaticity of 15,16-dimethyldihydropyrene relative to benzene and strained energies of elusive [e]-fused bis-dimethyldihydropyrene., Computational and Theoretical Chemistry, 2015
534. Salma Bibi,Habib Ullah,Shah Masood Ahmad,Anwar-ul-Haq Ali Shah,Salma Bilal,Asif Ali Tahir,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Molecular and Electronic Structure Elucidation of Polypyrrole Gas Sensors., The Journal of Physical Chemistry C, 2015
535. Nasir Khan,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Nadeem S. Sheikh,Ather Farooq Khan,Ralf Ludwig,Wajid Rehman, Yasair S. S. Al-Faiyz Towards Thermally Stable Cyclophanediene-Dihydropyrene Photoswitches, Journal of Molecular Modeling, 2015
536. Muhammad Nadeem Arshad,Abdullah M.Asiri,Khalid A.Alamry,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Abdulhadi Salih Birinji Synthesis, Crystal Structure, Spectroscopic and Density Functional Theory (DFT) Study of N-[3-anthracen-9-yl-1-(4-bromo-phenyl)-allyldiene]-N- Benzenesulfono hydrazine., Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
537. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Encapsulation of ionic liquids in the cavity generated by assembled belt [14] pyridine units–A theoretical study, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2015
538. Fazl-i-Sattar,Zakir Ullah,Ata-ur-Rahman,Abdur Rauf,Muhammad Tariq,Asif Ali,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Habib Ullah Phytochemical, Spectroscopic and Density Functional Theory Study of Diospyrin, and Non-bonding interactions of Diospyrin with Atmospheric Gases, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015
539. Taj Ur Rahman,Ghias Uddin,Riffat Un Nisa,Ralf Ludwig,Wajiah Liaqat,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Ghulam Mohammad,M. Iqbal Choudhary,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Spectroscopic and Density Functional Theory Studies of 7-hydoxy-3'-nethoxyisoflavone: A New Isoflavone from the Seeds of Indigofera herantha (wall)., Spectrochimica Acta Part A: Molecular and Biomolecular spectroscopy, 2015
540. Muhammad Nadeem Arshad,Aisha Bibi,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Abdullah M. Asiri,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Synthesis, Crystal Structures and Spectroscopic Properties of Triazine based Hydrazone Derivates: A Comparative Experimental-Theoretical Study. , Molecules, 2015
541. Muhammad Yar,<a href="MemberDetails.aspx?memberID=15" title="Dr. Muhammad Arshad">M.Arshad</a>,Ariba Farooq,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Asma Ejaz,Anupriya Kumar,Ichiya Ninomiya Synthesis and DPPH scavenging assay of reserpine analogues, computational studies and in silico docking studies in AChE and BChE responsible for Alzheimer's disease, Brazilian J Pharm Sci, 2015
542. Sobia Tabassum,Mazhar Amjad Gilani,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,René Wilhelm First Examples of Carbene Catalyzed Allylation of Benzaldehyde with Allyltrichlorosilane., J. Iranian Chem Soc, 2015
543. Tran Quang Hung,Ngo Ngoc Thang,Do Huy Hoang,Tuan Thanh Dang,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Alexander Villinger,Stefan Lochbrunner,Gerd-Uwe Flechsig,Peter Langer Synthesis and Properties of 5,7-Dihydropyrido[3,2-b:5,6-b′]diindoles, European Journal of Organic Chemistry, 2015
544. Muhammad Nadeem Arshad,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Ather Faroque Khan,MUHAMMAD Zia-Ur-Rehman,ABDULLAH M. Asiri,ISLAM Ullah Khan,RIFFAT-Un-Nisa,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,AZAM Mukhtar,MUHAMMAD Tariq Saeed Synthesis, Crystald Strucutre and Spectroscopic Properties of 1,2-Benzothiazine Derivatives: An Experimental and DFT Study., Chinese J. Struct. Chem, 2015
545. <a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=1" title="Dr. Afsar Khan">Afsar Khan</a>,<a href="MemberDetails.aspx?memberID=1754" title="Dr. Rizwana Sarwar">R. Sarwar</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Ali Hashmi,Mumtaz Ali,Manzoor Ahmad ,Ajmal Khan A New Rosane type Diterpenoid from Stachys parviflora and its Density Functional Theory Studies, Natural Product Research, 2014
546. <a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Muhammad Ali Hashmi,Rizwana Sarwar,<a href="MemberDetails.aspx?memberID=1" title="Dr. Afsar Khan">Afsar Khan</a>,Saleha Suleman Khan,<a href="MemberDetails.aspx?memberID=605" title="Dr. Ajmal Khan">Ajmal Khan</a>,Mumtaz Ali Spectroscopic and density functional theory studies of new rosane type diterpenoid from Stachys parviflora, Records of Natural Product, 2014
547. <a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,<a href="MemberDetails.aspx?memberID=1" title="Dr. Afsar Khan">Afsar Khan</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=1754" title="Dr. Rizwana Sarwar">R. Sarwar</a>,Muhammad Ali Hashmi,Saleha Suleman Khan,Ajmal Khan,Mumtaz Ali Spectroscopic and Density Functional Theory Studies of a New Rosane Type Diterpenoid from Stachys parviflora, Rec. Nat. Prod, 2014
548. Maria,Riffat U. Nisa,Muhammad Hanif,Adeem Mahmood,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Aromaticities of azines relative to benzene; a theoretical approach through the dimethyldihydropyrene probe, J Phys Org Chem, 2014
549. Maria,Riffat U. Nisa,<a href="MemberDetails.aspx?memberID=7" title="Dr. Muhammad Hanif">M.Hanif</a>,<a href="MemberDetails.aspx?memberID=16" title="Dr. Adeem Mahmood">A.Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Aromaticities of azines relative to benzene; a theoretical approach through the dimethyldihydropyrene probe, Journal of Physical Organic Chemistry, 2014
550. Habib Ullah,Anwar-ul-Haq Ali Shah,Salma Bilal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Doping and De-Doping Process of Polypyrrole: DFT Study with Hybrid Functionals, Journal of Physical Chemistry C, 2014
551. Muhammad Ali Hashmi,<a href="MemberDetails.aspx?memberID=1" title="Dr. Afsar Khan">Afsar Khan</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a> Spectroscopic and density functional theory studies of 5,7,3' ,5' -tetrahydroxyflavanone from the leaves ofOlea ferruginea, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014
552. <a href="MemberDetails.aspx?memberID=1" title="Dr. Afsar Khan">Afsar Khan</a>,<a href="MemberDetails.aspx?memberID=2" title="Dr. Umar Farooq">U.Farooq</a>,Muhammad Ali Hashmi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Spectroscopic and density functional theory studies of 5,7,3’,5’-tetrahydroxyflavanone from the leaves of Olea ferruginea, Spectrochimica Acta Part A: Molecular and Biomolecular spectroscopy, 2014
553. Tran Quang Hung,Do Huy Hoang,Ngo Ngoc Thang,Tuan Thanh Dang,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Alexander Villinger,Aleksej Friedrich,Stefan Lochbrunner,Gerd-Uwe Flechsig, Peter Langer Palladium Catalyzed Synthesis and Physical Properties of Indolo[2,3-b]quinoxalines, Org BioMol Chem, 2014
554. <a href="MemberDetails.aspx?memberID=7" title="Dr. Muhammad Hanif">M.Hanif</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Aromaticity of azines through dyotropic double hydrogen transfer reaction, Journal of Molecular Modeling, 2014
555. Ayesha Babar,Huma Khalid,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Sarah Saleem,Amir Waseem,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,Munawar Ali Munawar,Ghulam Abbas,Ather Farooq Khan Synthesis, characterization and density functional theory study of some new 2-anilinothiazoles, J Mol Struct, 2014
556. Christopher P. J. Schubert,Jan H. Porada,Andreas Bogner,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Tamer Andrea,Frank Giesselmann,Robert P. Lemieux Design of liquid crystals with de Vries-like¹ properties: Carbosilane-terminated 5-phenylpyrimidine mesogens suitable for chevron-free FLC formulations, J Mater Chem C, 2014
557. Iqbal Javed,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Muhammad Nadeem Arshad,Yue Wang Photophysical and electrochemical properties and temperature dependent geometrical isomerism in alkyl quinacridonediimines, new journal of chemistry, 2014
558. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Reginald H. Mitchell Syntheses of Dihydropyrene−Cyclophanediene Negative Photochrome Containing Internal Alkenyl and Alkynyl groups and Comparison of their Photochemical and Thermochemical Properties, Journal of organic chemistry, 2014
559. Abdur Rauf,Habib Ullah,Zakir Ullah,Fazl-i-Sattar,Muhammad Anwar,Anwar-ul-Haq Ali Shah,Ghias Uddin,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Density functional theory and phytochemical study of Pistagremic acid, Spectrochimica Acta A. Molecular and Biomolecular, 2014
560. Habib Ullah,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Zakir Ullah,Muhammad Hanif,Raziq Nawaz,Salma Bilal,Anwar-ul-Haq Ali Shah Theoretical insight of polypyrrole ammonia gas sensor, Synthetic Metals, 2013
561. <a href="MemberDetails.aspx?memberID=7" title="Dr. Muhammad Hanif">M.Hanif</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Copper Complexes of Bioactive Ligands with Superoxide Dismutase Activity, Mini-Reviews in Medicinal Chemistry, 2013
562. Habib Ullah,Anwar-ul-Haq Ali Shah,Salma Bilal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> DFT Study of Polyaniline NH3,CO2, and CO Gas Sensors: Comparison with Recent Experimental Data, J Phys Chem C, 2013
563. Rizwan ul Haq,Abdul Wahab,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Khalid Mahmood,M. Azhar Sherkheli,Rafeeq Alam Khan,Mohsin Raza Antitussive Efficacy and Safety Profile of Ethyl Acetate Fraction of Terminalia chebula, ISRN Pharmacology, 2013
564. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=7" title="Dr. Muhammad Hanif">M.Hanif</a>,Habib Ullah,Zakir Ullah,Raziq Nawaz,Anwar-ul-Haq Ali Shah,Salma Bilal Theoretical insight of polypyrrole ammonia gas sensor, Synthetic Metals, 2013
565. Xiao-Feng Wu,Muhammad Sharif,Anahit Pews-Davtyan,Peter Langer,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Matthias Beller Zn(II)-Catalyzed Oxidative Amidation of Benzylalcohols with Alkylamines under Solvent-free Conditions., European Journal of Organic Chemistry, 2013
566. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> DFT studies of halogen bonding abilities of nitrobenzene with halogens and Chlorofluoro carbons, Journal of the Chemical Society of Pakistan, 2013
567. Habib Ullah,Anwar-ul-Haq Ali Shah,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Salma Bilal Density Functional Theory Study of Poly(o-Phenylenediamine) Oligomers., Journal of Physical Chemistry C, 2013
568. Viktor O. Iaroshenko,Dmytro Ostrovskyi,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Anke Spannenberg,Peter Langer Synthesis of 4-Trifluoromethylpyridines by [5+1] Cyclization of 3-Hydroxy-pent-4-yn-1-ones with Urea, Advanced Synthesis and Catalysis, 2013
569. Nasir Shahzad,Riffat Un Nisa,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Substituents effect on thermal electrocyclic reaction of dihydroazulene–vinylheptafulvene photoswitch: a DFT study to improve the photoswitch, structural chemistry, 2013
570. Ghazwan Ali Salman,Riffat Un Nisa,Viktor O. Iaroshenko, Jamshed Iqbal,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Peter Langer Pyrrole versus quinoline formation in the palladium catalyzed reaction of 2-alkynyl-3-bromothiophenes and 2-alkynyl-3-bromofurans with anilines. A combined experimental and computational study, Organic and Biomolecular Chemistry, 2012
571. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Electroclinic Effect in Axially Chiral Organosiloxane Liquid Crystals, Ferroelectrics, 2012
572. Henning Hopf,Zakir Hussain,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,S. Holger Eichhorn Synthesis of 2,6-disubstituted tetrahydroazulene derivatives, Bielstein Journal of Organic Chemistry, 2012
573. Verena Specowius,Franziska Bendrath,Marleen Winterberg,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Peter Langer Synthesis of Functionalized Indolizines by Lewis Acid-Mediated Cyclocondensation of 3-(Pyridin-2-yl)-propiolates with Enones, Advanced Synthesis and Catalysis, 2012
574. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Rui Li,Cornelia Bohne,Richard Vaughan Williams,Reginald H. Mitchell Calculation Driven Synthesis of an Excellent Dihydropyrene Negative Photochrome and its Photochemical Properties, Journal of the American Chemical Society, 2011
575. HyungGuen Yoon,Dena M. Agra-Kooijman,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Robert P. Lemieux,Satyendra Kumar Direct Observation of Diffuse Cone Behavior in de Vries Smectic-A and -C Phases of Organosiloxane Mesogens, Physics Review Letters, 2011
576. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Mark Moran,Carmen Lazar,Robert P. Lemieux Liquid crystals with axially chiral 3,3'-dinitro-2,2',6,6'-tetramethylbiphenylcores: the lateral shielding effect of bicyclo[2.2.2]octane-1-carboxylate terminal chains, Journal of the Materials Chemistry, 2010
577. Jeffrey C. Roberts,Nadia Kapernaum, Qingxiang Song, Dorothee Nonnenmacher,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Frank Giesselmann,Robert P. Lemieux Design of Liquid Crystals with “de Vries-like” Properties:Frustration between SmA- and SmC-Promoting Elements, Journal of the American Chemical Society, 2010
578. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>, Rui Zhang,Stephen G. Robinson,Brendan Twamley,Richard Vaughan Williams,Reginald H. Mitchell Suppressing the Thermal Metacyclophanediene to Dihydropyrene Isomerization: Synthesis and Rearrangement of 8,16-dicyano[2.2]metacyclophane-1,9-diene and Evidence Supporting the Proposed Biradicaloid Mechanism, Journal of Organic Chemistry , 2008
579. Kenneth K. Laali,Takao Okazaki,Reginald H. Mitchell,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,Rui Zhang,Stephen G. Robinson Stable Ion NMR and GIAO-DFT Study of Novel Cations from 8,16-Dicyano[2.2]metacyclophanedienes and from StrategicallySubstituted/Benzannelated Dihydropyrenes: Charge-Induced Tropicity Modulation andð-Switching, Journal of Organic Chemistry, , 2008

Conference Publications

1. Naveen Kosar,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a>,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Role of dispersion corrected hybrid GGA class in accurately calculating the bond dissociation energy of carbon halogen bond: A benchmark study, , 2018
2. Maryam Munir,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> In search of new surfaces for the storage of Helium and Neon, , 2018
3. Naveen Kosar,HiraTahir,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> DFT Investigations of Structural and Nonlinear Optical Properties of Multi-doped Carbon Fullerenes, , 2018
4. <a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a> Nonlinear optical response of exohedral and endohedral alkali metal doped X12Y12nanoclusters, , 2018
5. Hasnain Sajid,<a href="MemberDetails.aspx?memberID=10" title="Dr. Khurshid Ayub">Khurshid Ayub</a>,<a href="MemberDetails.aspx?memberID=289" title="Dr. Tariq Mahmood">T. Mahmood</a> Polypyrrole Based Gaseous Analyte Sensors: An Accurate Comparative Theoretical Study, , 2018