| 1. |
H. Ajab,Khurshid Ayub 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 |
| 2. |
Sehrish Sarfaraz,Khurshid Ayub, 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 |
| 3. |
Waqar Ali Zahid,Khurshid Ayub,Waqas Akram, Muhammad Fiaz Ahmad, Javed Iqbal Designing of dimethylfluorene-based hole transport materials for high performance organic/perovskite solar cell, Solar Energy, 2023 |
| 4. |
Shanza Hameed,Khurshid Ayub,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 |
| 5. |
Junaid Yaqoob,Khurshid Ayub,T. Mahmood, 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 |
| 6. |
Rao Aqil Shahzad,Khurshid Ayub, 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 |
| 7. |
Ali Raza Ayub ,Khurshid Ayub,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 |
| 8. |
Muniba Iqbal,Khurshid Ayub, 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 |
| 9. |
Naveen Kosar,Khurshid Ayub,T. Mahmood,Hasnain Sajid,Mohammad Z Ahmed Superalkalis fabricated octatellurio[8]circulenes as outstanding NLO materials; a DFT perspective, Computational and Theoretical Chemistry, 2023 |
| 10. |
Abdulrahman Allangawi,Khurshid Ayub, Haneen H. Shanaah,T. Mahmood 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 |
| 11. |
Atazaz Ahsin,Khurshid Ayub,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 |
| 12. |
Misbah Asif,Khurshid Ayub,T. Mahmood,U.Farooq,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 |
| 13. |
Abdullah S. M. Aljohani,Khurshid Ayub,U. Rashid, 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 |
| 14. |
Aqsa Nisar,Khurshid Ayub,Mazhar Amjad Gilani,Sobia Tabassum, Hamad AlMohamadi, ,T. Mahmood, 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 |
| 15. |
Amina Rafique,Khurshid Ayub,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 |
| 16. |
Naveen Kosar,Khurshid Ayub,T. Mahmood,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 |
| 17. |
Misbah Asif,Khurshid Ayub,Hasnain Sajid,Mazhar Amjad Gilani,Naeem Anwar,T. Mahmood 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 |
| 18. |
Abdurahman Allangawi,Khurshid Ayub,Mona A. Aziz Aljar,Ahmed Abd El-Fattah,T. Mahmood Removal of methylene blue by using sodium alginate-based hydrogel; validation of experimental findings via DFT calculations, Journal of Molecular Graphics and Modelling, 2023 |
| 19. |
Sehrish Sarfaraz,Khurshid Ayub,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 |
| 20. |
Annum Ahsan ,Khurshid Ayub,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 |
| 21. |
Misbah Asif,Khurshid Ayub,T. Mahmood, Hasnain Sajid,Sana Qureshi, Mazhar Amjad Gilani Boron-rich Triphenylene COF Based Electrides having Excellent Nonlinear Optical Activity, Materials Science in Semiconductor Processing, 2023 |
| 22. |
Iqra Ejaz,Khurshid Ayub,Sehrish Sarfaraz Enhancement in nonlinear optical response of oligothiophenes by induction of polaron, ACS Applied Electronic Material, 2023 |
| 23. |
Muhammad Nauman Zahid,Khurshid Ayub,Misbah Asif,Hasnain Sajid,Naveen Kosar, Muhammad Akbar Shahid,Abdulrahman Allangawi,Muhammad Azeem,T. Mahmood Therapeutic efficiency of B3O3 nanosheet as a targeted drug delivery system toward Foscarnet anti-HIV drug, Computational and Theoretical Chemistry
, 2023 |
| 24. |
Satenik Mkrtchyan,Khurshid Ayub,T. Mahmood,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 |
| 25. |
Naveen Kosar,Khurshid Ayub,T. Mahmood,Sunaina Wajid,Mazhar Amjad Gilani First, second and third order NLO response of alkaline earth metals doped C6O6Li6 organometallic complexes, Chemical physics, 2023 |
| 26. |
Satenik Mkrtchyan,Khurshid Ayub,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 |
| 27. |
Abdulrahman Allangawi,Khurshid Ayub,T. Mahmood, 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 |
| 28. |
Imene Bayach,Khurshid Ayub, 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 |
| 29. |
Uroosa Sohail,Khurshid Ayub,Faizan Ullah, Nur Hazimah Binti Zainal Arfan,Nadeem S. Sheikh,Malai Haniti Sheikh Abdul Hamid,T. Mahmood Transition Metal Sensing with Nitrogenated Holey Graphene: A
First-Principles Investigation, Molecules, 2023 |
| 30. |
Muhammad Arshad,Khurshid Ayub,T. Mahmood,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 |
| 31. |
Maria Asghar,Khurshid Ayub,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 |
| 32. |
Naveen Kosar,Khurshid Ayub,T. Mahmood,Laraib Zari,Mazhar Amjad Gilani Giant NLO response and ultraviolet transparency of superalakalis decorated C6O6Li6 complexes; a DFT perspective, Physica Scripta, 2023 |
| 33. |
Mohammed A. Alkhalifah,Khurshid Ayub, 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 |
| 34. |
Safiah A. Alramadhan,Khurshid Ayub,Hassan H. Hammud, Basem F. Ali, Hazem A Ghabbour,Sehrish Sarfaraz Structures, characterization and DFT studies of four novel Nickel phenanthroline complexes, Crystals, 2023 |
| 35. |
Qing-Dong Zhou,Khurshid Ayub, Guo-Fei Hu, Sehrish Sarfaraz Internal B←O Bond Facilitated Photo/Thermal Isomerization of Tetra-Coordinated Boranes, Inorganic Chemistry, 2023 |
| 36. |
Muniba Iqbal,Khurshid Ayub, 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 |
| 37. |
Naveen Kosar,Khurshid Ayub,T. Mahmood, 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 |
| 38. |
Sehrish Sarfaraz,Khurshid Ayub,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 |
| 39. |
Abdulrahman Allangawi,Khurshid Ayub,T. Mahmood, 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 |
| 40. |
Imene Bayach,Khurshid Ayub,Sehrish Sarfaraz, Nadeem S. Sheikh,Kawther ElAmer,Nadiah Almutlaq Hydrogen dissociation reaction on first row transition metal doped nanobelts, Materials, 2023 |
| 41. |
Hassan H Hammud,Khurshid Ayub, Muhammad Yar, Imene Bayach Covalent triazine framework C6N6 as an electrochemical sensor for hydrogen-containing industrial pollutants. A DFT study, Nanomaterials, 2023 |
| 42. |
Muhammad Tariq,Khurshid Ayub,Shehnaz Noor,Sehrish Sarfaraz, Shabbir Muhammad Flavonoids as selective chemosensor for formic acid over ammonia; A DFT study, Materials Today Communications, 2023 |
| 43. |
Imene Bayach,Khurshid Ayub,U. Rashid,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 |
| 44. |
Yaser Arshed,Khurshid Ayub, 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 |
| 45. |
Sonia Iqbal,Khurshid Ayub, 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 |
| 46. |
Abdulrahman Allangawi,Khurshid Ayub,T. Mahmood,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 |
| 47. |
Muhammad Tariq,Khurshid Ayub, 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 |
| 48. |
Satenik Mkrtchyan,Khurshid Ayub, Mohanad Shkoor,Sehrish Sarfaraz Mechanochemical Defluorinative Arylation of Trifluo-romethylarenes, Organic & Biomolecular Chemistry, 2023 |
| 49. |
Yasair S. S. Al-Faiyz,Khurshid Ayub,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 |
| 50. |
Shoaib Khan,Khurshid Ayub,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 |
| 51. |
Alvina Rasool,Khurshid Ayub,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 |
| 52. |
Abdulrahman Allangwai,Khurshid Ayub,T. Mahmood,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 |
| 53. |
Faiz Rasool,Khurshid Ayub,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 |
| 54. |
Saleh S. Alarfaji,Khurshid Ayub, 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 |
| 55. |
Annum Ahsan,Khurshid Ayub, 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 |
| 56. |
Faiza Ahsan,Khurshid Ayub 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 |
| 57. |
Muhammad Aetizaz,Khurshid Ayub, 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 |
| 58. |
Naveen Kosar,Khurshid Ayub,T. Mahmood, 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 |
| 59. |
Qudsia Sehar Hameed,Khurshid Ayub,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 |
| 60. |
Ahmed Bilal Shah,Khurshid Ayub, 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 |
| 61. |
Naima Rafique,Khurshid Ayub,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 |
| 62. |
Amina Rafique,Khurshid Ayub,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 |
| 63. |
Naveen Kosar,T. Mahmood,Khurshid Ayub,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 |
| 64. |
Hasnain Sajid,Khurshid Ayub,T. Mahmood,Mazhar Amjad Gilani Donor-π-Acceptor N-methyl-4,5-Diazacarbazole Based Ultra-High Performance Organic Solar Cells: A DFT Study, Energy Technology, 2022 |
| 65. |
Shanza Hameed,Javed Iqbal,Khurshid Ayub,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 |
| 66. |
Shehla Gul,Muhammad Ans,Javed Iqbal,Khurshid Ayub,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 |
| 67. |
Wisha Akram,Khurshid Ayub,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 |
| 68. |
Shehla Gul,Muhammad Ans,Javed Iqbal,Khurshid Ayub, 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 |
| 69. |
Hadia Maqbool,Javed Iqbal,Khurshid Ayub,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 |
| 70. |
Sahiba Fareed,Mazhar Amjad Gilani,Sobia Tabassum,T. Mahmood,Khurshid Ayub, 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 |
| 71. |
Amna Ayub,Khurshid Ayub,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 |
| 72. |
NaveenKosar,T. Mahmood,Khurshid Ayub,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 |
| 73. |
Mohammed A. Alkhalifah,Khurshid Ayub, 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 |
| 74. |
Annum Ahsan,Khurshid Ayub,T. Mahmood,Sehrish Sarfaraz,Mazhar Amjad Gilani,Zaheer Ahmad Alkaline earthides based on 15-crown-5 ether with remarkable NLO response, Eur. Phys. J. Plus, 2022 |
| 75. |
Amna Ayub,Khurshid Ayub,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 |
| 76. |
Sana Qureshi,T. Mahmood,Khurshid Ayub,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 |
| 77. |
Imene Bayach,Khurshid Ayub,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 |
| 78. |
Faiz Rasool,Ajaz Hussain,Khurshid Ayub,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 |
| 79. |
Maryam Munir,Khurshid Ayub,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 |
| 80. |
Rehana Bano,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,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 |
| 81. |
Afsheen Saba,Shabbir Muhammad ,Khurshid Ayub,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 |
| 82. |
Emaan Nadeem,Javed Iqbal,Khurshid Ayub,Wisha Akram,Rao Aqil Shehzad,Asma M Alenad,T.A. Taha Alkaline earth metals doped C2N with enhanced non-linear optical properties, Optik, 2022 |
| 83. |
Riaz Hussain, Muhammad Adnan,Jongchul Lim,Khurshid Ayub,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 |
| 84. |
Areeba Asif,Muhammad Ans, Javed Iqbal,Khurshid Ayub, 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 |
| 85. |
Fakhar Hussain,Riaz Hussain,Khurshid Ayub,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 |
| 86. |
Satenik Mkrtchyan,Viktor O. Iaroshenko,Khurshid Ayub, Michal Jakubczyk,Suneel Lanka,Muhammad Yar,Mika Sillanpää,Christine M. Thomas,T. Mahmood Mechanochemical Ni-Catalysed Arylation of orthoHydroxyarylenaminones: Synthesis of Isoflavones, Advanced Synthesis & Catalysis, 2022 |
| 87. |
Sania Bibi,Khurshid Ayub,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 |
| 88. |
Faiqa Khaliq,Khurshid Ayub,Mazhar Amjad Gilani,T. Mahmood,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 |
| 89. |
Hayat Ullah,Hayat Ullah,Khurshid Ayub,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 |
| 90. |
Ayesha Mukhtar,Khurshid Ayub, Sehrish Sarfaraz Organic transformations in the confined space of porous organic cage CC2; catalysis or inhibition, RSC Advances, 2022 |
| 91. |
Tamseela Bibi,Khurshid Ayub,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 |
| 92. |
Abid Hussain,Rasheed Ahmad Khera,Javed Iqba,Khurshid Ayub,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 |
| 93. |
Alvina Rasool,Javed Iqbal,Khurshid Ayub,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 |
| 94. |
Naveen Kosar,T. Mahmood,Khurshid Ayub,Laraib Zari,Mazhar Amjad Gilani Static, dynamic nonlinear optical (NLO) response and electride characteristics of superalkalis doped star like C6S6Li6, Surfaces and Interfaces, 2022 |
| 95. |
Saniyah Amin,Shabbir Muhammad,Javed Iqbal,Khurshid Ayub,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 |
| 96. |
Amna Ayub,Khurshid Ayub,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 |
| 97. |
Javaria Naeem,Sobia Tabassum,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,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 |
| 98. |
Atazaz Ahsin ,Khurshid Ayub 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 |
| 99. |
Tayyaba Murtaza,T. Mahmood,Khurshid Ayub,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 |
| 100. |
Misbah Asif,T. Mahmood,Khurshid Ayub,Hasnain Sajid,Mazhar Amjad Gilani Superhalogen doping of aromatic heterocycles; effective approach for the enhancement of static and dynamic NLO response, vacuum, 2022 |
| 101. |
Noureen Kanwal,Raiz Hussain,Muhammad Yasir Mehboob,Khurshid Ayub,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 |
| 102. |
Muhashar Ilyas,Shabbir Muhammad,Javed Iqbal,Khurshid Ayub,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 |
| 103. |
Muhammad Fahad Asif,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,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 |
| 104. |
Uroosa Sohail,Khurshid Ayub,T. Mahmood,Faizan Ullah Olympicene as a high performance sensor for lung irritants: A dispersion corrected DFT inshight, Materials Science in Semiconductor Processing, 2022 |
| 105. |
Faiza Fayyaz,Khurshid Ayub,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 |
| 106. |
Sana Qureshi,T. Mahmood,Khurshid Ayub, 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 |
| 107. |
Naveen Kosar ,T. Mahmood,Khurshid Ayub,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 |
| 108. |
Hasnain Sajid,T. Mahmood,Khurshid Ayub Sensing behaviour of monocyclic C18 and B9N9 analogues toward chemical warfare agents (CWAs); quantum chemical approach , Surfaces and Interfaces, 2022 |
| 109. |
Ali Raza Ayub,Javed Iqbal,Khurshid Ayub,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 |
| 110. |
Nimra Maqsood,Javed Iqbal,Khurshid Ayub,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 |
| 111. |
Muhammad Yasir Mehboob,Riaz Hussain,Khurshid Ayub,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 |
| 112. |
Humera, Ijaz Ahmad Bhatti,Javed Iqbal,Khurshid Ayub,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 |
| 113. |
Uroosa Sohail,Khurshid Ayub,T. Mahmood, Faizan Ullah ,Shabbir Muhammad Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation, ACS Omega, 2022 |
| 114. |
Hasnain Sajid,T. Mahmood,Khurshid Ayub,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 |
| 115. |
Rehana Bano ,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,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 |
| 116. |
Abdul Sattar,Riaz Hussain,Khurshid Ayub,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 |
| 117. |
H. Sajid,Khurshid Ayub,S. Khan,M. A. Gilani,T. Mahmood,U.Farooq,M. S. Akhter Ab-initio study for superior sensitivity of graphyne nanoflake towards nitrogen halides over ammonia, Journal of Molecular Modeling, 2022 |
| 118. |
Talha Ishfaq,Rasheed Ahmad Khera,Javed Iqbal,Khurshid Ayub,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 |
| 119. |
Rao Aqil Shehzad,Javed Iqbal,Khurshid Ayub,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 |
| 120. |
Ehsan Rashid,Khurshid Ayub,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 |
| 121. |
Naila Ghani,Khurshid Ayub,Javed Iqbal,T. Mahmood,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 |
| 122. |
T. Mahmood,K.H. Shah,Khurshid Ayub DFT studies on electrochemical properties of halide ions doped GDY-28 nanoflake for Na-ion battery applications, Materials Science in Semiconductor Processing, 2022 |
| 123. |
Saim Riaz,Riaz Hussain,Khurshid Ayub,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 |
| 124. |
Saira Khan, Muhammad Yasir Mehboob,Khurshid Ayub,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 |
| 125. |
Faiza Ahsan,Khurshid Ayub,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 |
| 126. |
Muhammad Yasir Mehboob,Muhammad Usman Khan,Muhammad Khalid,Khurshid Ayub,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 |
| 127. |
Junaid Yaqoob,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,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 |
| 128. |
Saba Zahid,Khurshid Ayub,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 |
| 129. |
NailaSattar,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,Hasnain Sajid,SobiaTabassum Potential sensing of toxic chemical warfare agents (CWA) by twiseted nanographenes: A first principle approach, Science of the Total Environment, 2022 |
| 130. |
AtazazAhsin,Khurshid Ayub 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 |
| 131. |
SehrishSarfaraz,Khurshid Ayub,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 |
| 132. |
MisbahAsif,T. Mahmood,Khurshid Ayub,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 |
| 133. |
Sehrish Sarfaraz,Khurshid Ayub,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 |
| 134. |
Iram Gul,Khurshid Ayub,Muhammad Yar, Arsalan Ahmed, Muhammad Ali Hashmi Permeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions, RSC Advances, 2022 |
| 135. |
RehanaBano,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,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 |
| 136. |
Muhammad Hussnain, Javed Iqbal,Khurshid Ayub,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 |
| 137. |
AnnumAhsan,Khurshid Ayub,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 |
| 138. |
Arooza Rafiq,Khurshid Ayub,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 |
| 139. |
Ayesha Ashraf,Khurshid Ayub,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 |
| 140. |
Alvina Rasool,Muhammad Ans,Javed Iqbal,Khurshid Ayub, 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 |
| 141. |
Atazaz Ahsin,Khurshid Ayub,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 |
| 142. |
Michal Jakubczyk,Satenik Mkrtchyan,Viktor O. Iaroshenko,Khurshid Ayub,Suneel Lanka,Muhammad Yar,Mohanad Shkoor,Michael Pittelkow Mechanochemical Transformation of CF3 Group: Synthesis of Amides and Schiff Bases, Advanced Synthesis & Catalysis, 2021 |
| 143. |
Rehana Bano,Khurshid Ayub,T. Mahmood, 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 |
| 144. |
Palwasha Khan,Khurshid Ayub,T. Mahmood,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 |
| 145. |
Faiz Rasool,Ajaz Hussain,Khurshid Ayub,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 |
| 146. |
SehrishSarfaraz,Khurshid Ayub,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 |
| 147. |
Hasnain Sajid,T. Mahmood,Khurshid Ayub,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 |
| 148. |
MisbahAsif,Hasnain Sajid,Khurshid Ayub,Adnan Ali Khan,Rashid Ahmad,Muhammad Ans,T. Mahmood Nano-porous C4N as a toxic pesticide's scavenger: A quantum chemical approach, Journal of Molecular Graphics and Modelling, 2021 |
| 149. |
SaqibShafiq,Khurshid Ayub,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 |
| 150. |
Khurshid Ayub,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 |
| 151. |
AtazazAhsin,Khurshid Ayub 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 |
| 152. |
Sunaina Wajid ,T. Mahmood,Khurshid Ayub,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 |
| 153. |
Naveen Kosar,T. Mahmood,Khurshid Ayub,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 |
| 154. |
FaizanUllah,T. Mahmood,Khurshid Ayub,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 |
| 155. |
FaizanUllah,T. Mahmood,Khurshid Ayub 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 |
| 156. |
Amna Bibi,Khurshid Ayub,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 |
| 157. |
AtazazAhsin,Khurshid Ayub 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 |
| 158. |
Rehana Bano,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,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 |
| 159. |
Mahira Rafiq,Rasheed Ahmad Khera,Javed Iqbal,Khurshid Ayub,Maham Salim,Muhammad Khalid Tuning the optoelectronic properties of scaffolds by using variable central core unit and their photovoltaic applications, Chemical Physics Letters, 2021 |
| 160. |
Tabish Jadoon,T. Mahmood,Khurshid Ayub,Atazaz Ahsin,Faizan Ullah Adsorption mechanism of p-aminophenol over silver graphene composite: A first principles study, Journal of Molecular Liquids, 2021 |
| 161. |
Rabbia Khan,Muhammad Tariq,Ataf Ali Altaf,Khurshid Ayub,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 |
| 162. |
Misbah Asif,T. Mahmood,Khurshid Ayub,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 |
| 163. |
Misbah Asif,T. Mahmood,Khurshid Ayub,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 |
| 164. |
Atazaz Ahsin,Khurshid Ayub Remarkable electronic and NLO properties of bimetallic superalkali clusters: A DFT study, Journal of Nanostructure in Chemistry, 2021 |
| 165. |
Faiqa Khaliq,SobiaTabassum,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,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 |
| 166. |
Faiz Rasool,Muhammad Khalid,Ajaz Hussain,Khurshid Ayub,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 |
| 167. |
Naveen Kosar,T. Mahmood,Khurshid Ayub,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 |
| 168. |
Shahid Hussain,Khurshid Ayub,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 |
| 169. |
Ghulam Bary,Khurshid Ayub,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 |
| 170. |
Atazaz Ahsin,Khurshid Ayub 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 |
| 171. |
Ayesha Hanif,Rida Kiran,Rasheed Ahmad Khera,Ayesha Ayoub,Khurshid Ayub,Javed Iqbal Tuning the optoelectronic properties of superalkali doped phosphorene, Journal of Molecular Graphics and Modelling, 2021 |
| 172. |
Tamseela Bibi,Tabish Jadoon,Shabbir Muhammad,Khurshid Ayub 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 |
| 173. |
Tabish Jaddon,Khurshid Ayub,T. Mahmood Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations, Materials Science in Semiconductor Processing , 2021 |
| 174. |
Muhammad Yasir Mehboob,Khurshid Ayub, 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 |
| 175. |
Sajida Munsif,Khurshid Ayub Permeation selectivity of pristine and vacancy defected hexagonal boron membranes for alkaline earth metal and ions, Journal of Biomolecular Structure and Dynamics, 2021 |
| 176. |
Shahid Hussain,Khurshid Ayub,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 |
| 177. |
Palwasha Khan,SobiaTabassum,Khurshid Ayub,T. Mahmood,Mazhar Amjad Gilani Turning diamondoids into nonlinear optical materials by alkali metal Substitution: A DFT investigation , Optics and Laser Technology , 2021 |
| 178. |
Muhammad Hamid Butt,Muhammad Ali Hashmi,Khurshid Ayub,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 |
| 179. |
Javed Iqbal,Khurshid Ayub,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 |
| 180. |
Manzar Ishaq ,Asim Laeeq Khan,Khurshid Ayub,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 |
| 181. |
Rimsha Baloach, Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood, 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 |
| 182. |
Zulqarnain Chaughtai,Khurshid Ayub, Muhammad Ali Hashmi, Muhammad yar Electronic structure of polypyrrole composited with a low percentage of graphene nanofiller, Physical Chemistry Chemical Physics, 2021 |
| 183. |
Atazaz Ahsin,Khurshid Ayub 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 |
| 184. |
Muhammad Sohail,SobiaTabassum,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,Faiqa Khaliq Influence of bi-alkali metals doping over Al12N12 nanocage on stability and optoelectronic properties: A DFT investigation , Radiation Physics and Chemistry, 2021 |
| 185. |
Hasnain Sajid,T. Mahmood,Khurshid Ayub,Sidra Khan Effective adsorption of A-series chemical warfare agents on graphdiyne nanoflake: a DFT study, Journal of Molecular Modeling, 2021 |
| 186. |
Maryum Munir,Muhammad Yar,Faiza Ahsan,Khurshid Ayub Unprecedented saturation limit achieved by inorganic polycationic cluster (Sb7Te8) 5þ for light noble gases (He & Ne), Journal of Molecular Graphics and Modelling, 2021 |
| 187. |
Rida Kiran,Rasheed Ahmad Khera,Javed Iqbal,Khurshid Ayub,Asmat Ullah Khan,Ayesha Ayoub,Naseem Iqbal Study of nonlinear optical properties of superhalogen and superalkali doped phosphorene, Journal of Molecular Structure, 2021 |
| 188. |
Misbah Asif,T. Mahmood,Khurshid Ayub,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 |
| 189. |
Saima Khan,Khurshid Ayub,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 |
| 190. |
Faiqa Khaliq,Mazhar Amjad Gilani,Khurshid Ayub,T. Mahmood,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 |
| 191. |
Naveen Kosar,T. Mahmood,Khurshid Ayub,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 |
| 192. |
HasnainSajid,Khurshid Ayub,T. Mahmood,Sana Malik,Umer Rashid Hydrogen adsorption on Ge52−, Ge92− and Sn92− Zintl clusters: A DFT study, Computational and Theoretical Chemistry, 2021 |
| 193. |
Tabish Jaddon,Khurshid Ayub,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 |
| 194. |
Muhammad Yar,Khurshid Ayub,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 |
| 195. |
Hassan H. Hammud,Gregory J. McManus,Michael J. Zaworotko,Rola N. Tabesh, Hairul Islam M. Ibrahim,Khurshid Ayub,· 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 |
| 196. |
Asmat Ullah Khan,Rasheed Ahmad Khera,Javed Iqbal,Khurshid Ayub,Shabbir Muhammad ,Rao Aqil Sheshzad DFT study of superhalogen (AlF4) doped boron nitride for tuning their nonlinear optical properties , Optik
, 2021 |
| 197. |
Naveen Kosar,T. Mahmood,Khurshid Ayub,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 |
| 198. |
Asmat Ullah Khan,Khurshid Ayub,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 |
| 199. |
Naveen Kosar,T. Mahmood,Khurshid Ayub,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 |
| 200. |
Hasnain Sajid,T. Mahmood,Khurshid Ayub,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 |
| 201. |
Faizan Ullah,Khurshid Ayub,T. Mahmood,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 |
| 202. |
Sidra Khan,T. Mahmood,Khurshid Ayub,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 |
| 203. |
Tabish Jaddon,Khurshid Ayub,T. Mahmood Silver cluster (Ag6) decorated coronene as non-enzymatic sensor for glucose and H2O2, Journal of Molecular Graphics and Modelling, 2020 |
| 204. |
Tabish Jadoon,T. Mahmood,Khurshid Ayub 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 |
| 205. |
Muhammad Danish,Muhammad Asam Raza,Sana Iftikhar,Muhammad Waseem Mumtaz,Muhammad Nawaz Tahir,U. Rashid,Khurshid Ayub 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 |
| 206. |
Riaz Hussain,Khurshid Ayub,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 |
| 207. |
Rao Aqil Sheshzad,Javed Iqbal,Khurshid Ayub,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 |
| 208. |
Bilal Ahmad Farooqi,Khurshid Ayub,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 |
| 209. |
Annum Ahsan,Khurshid Ayub,Mazhar Amjad Gilani,Saima Khan Endohedral metallofullerene electrides of Ca12O12 with remarkable nonlinear optical response, RSC Advances, 2020 |
| 210. |
Muhammad Yar,Ahmed Bilal Shah,Muhammad Ali Hashmi,Khurshid Ayub Selective detection and removal of picric acid by C2N surface from a mixture of nitro-explosives, New Journal of chmistry, 2020 |
| 211. |
Sidra Khan,T. Mahmood,Khurshid Ayub,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 |
| 212. |
Faiza Jilani,Khurshid Ayub,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 |
| 213. |
Shabbir Muhammad ,Chin-Hung Lai,Abdullah G. Al-Sehemi,Thamraa Alshahrani,Javed Iqbal,Khurshid Ayub 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 |
| 214. |
Atazaz Ahsin,Khurshid Ayub 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 |
| 215. |
Atazaz Ahsin,Khurshid Ayub,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 |
| 216. |
Naveen Kosar,Khurshid Ayub,U. Rashid,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 |
| 217. |
Saira Sajjad,Muhammad Ali Hashmi,T. Mahmood,Khurshid Ayub Permeation of second row neutral elements through Al12P12 and B12P12 nanocages; a first-principles study, Journal of Molecular Graphics and Modelling, 2020 |
| 218. |
Sundas Irshad,Khurshid Ayub,T. Mahmood,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 |
| 219. |
Bilal Ahmad Farooqi,Muhammad Yar,Ayesha Ashraf,Umar Farooq,Khurshid Ayub Remarkable enhancement in sensor ability of polyaniline upon composite formation with ZnO for industrial effluents, Journal of Molecular Graphics and Modelling, 2020 |
| 220. |
Bilal AhmadFarooqi,Khurshid Ayub,Muhammad Yar,Ayesha Ashraf,Umar Farooq Graphene-polyaniline composite as superior electrochemical sensor for detection of cyano explosives, European Polymer Journal, 2020 |
| 221. |
Hasnain Sajid,Faizan Ullah,Muhammad Yar,Khurshid Ayub,T. Mahmood Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses, New Journal of Chemistry, 2020 |
| 222. |
Muhammad Yasir Mehboob,Muhammad Usman Khan,Riaz Hussain,Khurshid Ayub,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 |
| 223. |
Mehvish Perveen,Khurshid Ayub,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 |
| 224. |
Muhammad Yar,Khurshid Ayub,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 |
| 225. |
Faiza Younas,Riaz Hussain,Muhammad Usman Khan,Khurshid Ayub,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 |
| 226. |
Sidra Khan,T. Mahmood,Khurshid Ayub,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 |
| 227. |
Irfan Yousaf,Rasheed Ahmad Khera,Javed Iqbal,Khurshid Ayub,Sehrish Gul,Sobia Jabeen,Anaum Ihsan Isatin-derived non-fullerene acceptors for efficient organic solar cells , Materials Science in Semiconductor Processing, 2020 |
| 228. |
Bilal Ahmed Farooqi,Ayesha Ashraf,Umar Farooq,Khurshid Ayub Comparative study on sensing abilities of polyaniline and graphene polyaniline composite sensors toward methylamine and ammonia, polymer for advanced techniologies, 2020 |
| 229. |
Saira Sajjad,Akhtar Ali,T. Mahmood,Khurshid Ayub 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 |
| 230. |
Shahid Hussain,Khurshid Ayub,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 |
| 231. |
Hasnain Sajid,Sidra Khan,Khurshid Ayub,T. Mahmood High sensitivity of graphdiyne nanoflake toward detection of phosgene, thiophosgene and phosogenoxime; a first-principles study, Journal of Molecular Graphics and Modelling, 2020 |
| 232. |
Naveen Kosar,T. Mahmood,Khurshid Ayub,Kiran Shehzadi Nonlinear optical response of sodium based superalkalis decorated graphdiyne surface: A DFT study, OPTIK, 2020 |
| 233. |
Riaz Hussain ,Khurshid Ayub,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 |
| 234. |
Faizan Ullah,Khurshid Ayub,T. Mahmood Remarkable second and third order nonlinear optical properties of organometallic C6Li6–M3O electrides, New Journal of Chemistry, 2020 |
| 235. |
Muhammad Yar,Khurshid Ayub,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 |
| 236. |
Sajida Munsif,Naveen Kosar,Muhammad Ali Hashmi,T. Mahmood,Mazhar Amjad Gilani,Khurshid Ayub 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 |
| 237. |
Muhammad Yasir Mehboob,Khurshid Ayub,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 |
| 238. |
Annum Ahsan,Khurshid Ayub Adamanzane based alkaline earthides with excellent nonlinear optical response and ultraviolet transparency, Optics & Laser Technology, 2020 |
| 239. |
Faizan Ullah,Khurshid Ayub,T. Mahmood,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 |
| 240. |
Shahid Hussain,Khurshid Ayub,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 |
| 241. |
Arsalan Ahmed,Khurshid Ayub,Muhammad Ali Hashmi Permeation Selectivity of Alkali Metal Ions Through Crown Ether Based Ion Channels, Journal of Molecular Liquids, 2020 |
| 242. |
Tabish Jadoon,Khurshid Ayub,T. Mahmood Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol, Journal of Molecular Liquids, 2020 |
| 243. |
Hira Tahir,T. Mahmood,Khurshid Ayub,Naveen Kosar Outstanding NLO response of thermodynamically stable single and multiple alkaline earth metals doped C20 fullerene, Journal of Molecular Liquids, 2020 |
| 244. |
Muhammad Yar,Khurshid Ayub Expanding the horizons of covalent organic frameworks to electrochemical sensors; A case study of CTF-FUM, Microporous and Mesoporous Materials, 2020 |
| 245. |
Muhammad Ans,Khurshid Ayub,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 |
| 246. |
Saghir Abbas,Faisal Rashid ,Emine Ulker,Sumera Zaib,Khurshid Ayub,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 |
| 247. |
Hasnain Sajid,T. Mahmood,Khurshid Ayub,Sidra Khan High selectivity of cyclic tetrapyrrole over tetrafuran and tetrathiophene toward toxic chemicals; A first-principles study, Microporous and Mesoporous Materials, 2020 |
| 248. |
Shahid Hussain,Khurshid Ayub,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 |
| 249. |
Hasnain Sajid,Faizan Ullah,Khurshid Ayub,T. Mahmood Cyclic versus straight chain oligofuran as sensor:A detailed DFT study, Journal of Molecular Graphics and Modeling, 2020 |
| 250. |
Naveen Kosar,Kiran Shehzadi,Khurshid Ayub,T. Mahmood 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 |
| 251. |
Naveen Kosar,T. Mahmood,Khurshid Ayub,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 |
| 252. |
Ayesha Ashraf,Khurshid Ayub,Umar Farooq, Bilal Ahmad Farooqi Electronic structure of polylthiophene gas sensors for chlorinated analytes, Journal of Molecular Modeling, 2020 |
| 253. |
Faizan Ullah,T. Mahmood,Khurshid Ayub,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 |
| 254. |
Nadia Bibi,Naveen Kosar,Khurshid Ayub,T. Mahmood Theoretical investigation on radical anion promoted electrocyclization in photochromes,
Journal of Molecular Graphics and Modelling, 2020 |
| 255. |
Khurshid Ayub,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 |
| 256. |
Syeda Shamila Hamdani,T. Mahmood,Bilal Ahmad Khan,Khurshid Ayub,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 |
| 257. |
Hasnain Sajid,Khurshid Ayub,T. Mahmood Exceptionally high NLO response and deep ultraviolet transparency of superalkali doped macrocyclic oligofuran rings, New Journal of Chemistry, 2020 |
| 258. |
Tabish Jadoon,Khurshid Ayub,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 |
| 259. |
Annum Ahsan,Khurshid Ayub Extremely large nonlinear optical response and excellent electronic stability of true alkaline earthides based on hexaammine complexant, Journal of Molecular Liquids, 2020 |
| 260. |
Muhammad Yar,Khurshid Ayub,Muhammad Ali Hashmi Nitrogenated holey graphene (C2N) surface as highly selective electrochemical sensor for ammonia, Journal of Molecular Liquids, 2019 |
| 261. |
Naveen Kosar,T. Mahmood,Khurshid Ayub,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 |
| 262. |
Ayesha Ashraf,Khurshid Ayub,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 |
| 263. |
Faizan Ullah,Khurshid Ayub,T. Mahmood,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 |
| 264. |
Fazl-i-Sattar,Khurshid Ayub,Arsalan Ahmed,HabibUllah,Zakir Ullah,MuhammadTariq External stimulus controlled recombination of hydrogen in photochromic dithienylethene frustrated lewis pairs, International Journal of Hydrogen Energy, 2019 |
| 265. |
Naveen Kosar,T. Mahmood,Khurshid Ayub,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 |
| 266. |
Muhammad Ans,Khurshid Ayub,Javed Iqbal,Ijaz Ahmad Bhatti Designing dithienonaphthalene based acceptor materials with promising photovoltaic parameters for organic solar cells, RSC Advances, 2019 |
| 267. |
E. Aali,A. S. Rad,Khurshid Ayub, 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 |
| 268. |
Arshad Farooq Butt,T. Mahmood,Moazzam Hussain Bhatti,Khurshid Ayub,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 |
| 269. |
Shamraiz Hussain Talib,Shabbir Muhammad,Khurshid Ayub,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 |
| 270. |
Amina Tariq,Khurshid Ayub, 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 |
| 271. |
Khurshid Ayub,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 |
| 272. |
Taj Rehman,Muhammad Aurang Zeb,Khurshid Ayub,T. Mahmood,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 |
| 273. |
Hasnain Sajid,Khurshid Ayub,T. Mahmood A comprehensive DFT study on sensing abilities of cyclic oligothiophenes (nCT), New Journal of Chemistry, 2019 |
| 274. |
Gulraiz Ahmad,U. Rashid,Nasir Rasool,Khurshid Ayub,T. Mahmood,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 |
| 275. |
Farah Manzoor,Muhammad Ans, Javed Iqbal,Khurshid Ayub,Faisal Nawaz Designing dithienothiophene (DTT) based donor materials with efficient photovoltaic parameters for organic solar cells, Journal of Molecular Modeling, 2019 |
| 276. |
Saira Sajjad,Khurshid Ayub,T. Mahmood,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 |
| 277. |
Hasnain Sajid,T. Mahmood,Khurshid Ayub,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 |
| 278. |
Kiran Shehzadi,T. Mahmood,Khurshid Ayub 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 |
| 279. |
Shahid Ali Khan,Achyut Adhikari,Khurshid Ayub,AliyaFarooq,Saima Mahar,Muhammad Nasimullah Qureshi,Abdur Rauf,Sher Bahadar Khan,Ralf Ludwig,T. Mahmood Isolation, characterization and DFT study of epoxy ring containing withanolides from Withania coagulans Dunal, Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy, 2019 |
| 280. |
Santosh Kumar,Joonseok Koh,Khurshid Ayub,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 |
| 281. |
Nadeem S. Sheikh,Khurshid Ayub,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 |
| 282. |
M.Bilal,Khurshid Ayub,M. Fahad,M.Ayub,Z.Hussain,Bilal Ahmad Zafar Amin Natural dolomite as a low-cost adsorbent for efficient removal of As(III) from aqueous solutions, Materials Research Express, 2019 |
| 283. |
Khurshid Ayub,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 |
| 284. |
Bibi Saima,Nasir Khan,Yasair S.S.Al-Faiyz,Ralf Ludwig,Wajid Rehman,MianHabib-ur-Rehman,Nadeem S.Sheikh,Khurshid Ayub Photo-tunable linear and nonlinear optical response of cyclophanediene-dihydropyrene photoswitches, Journal of Molecular Graphics and Modelling, 2019 |
| 285. |
Muhammad Ans,Javed Iqbal,Khurshid Ayub,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 |
| 286. |
Bibi Saima,Khurshid Ayub,Yan Alexandar Wang,Riaz Hussain,Shabbir Muhammad Thermal decomposition of syn- and anti-dihydropyrenes; functional group dependent decomposition pathway, Journal of Molecular Modeling, 2019 |
| 287. |
Hasnain Sajid,Khurshid Ayub,T. Mahmood,Mian H.R. Mahmood Comparative investigation of sensor application of polypyrrole for gaseous analytes, Journal of Physical Organic Chemistry, 2019 |
| 288. |
Saghir Abbas,Saqib Ali,Muhammad Arif Nadeem,Khurshid Ayub,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 |
| 289. |
Faizan Ullah,T. Mahmood,Khurshid Ayub,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 |
| 290. |
Muhammad Ans, Javed Iqbal,Khurshid Ayub,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 |
| 291. |
Naveen Kosar,Khurshid Ayub,T. Mahmood,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 |
| 292. |
Faizan Ullah,Naveen Kosar,Khurshid Ayub,Mazhar Amjad Gilani,T. Mahmood Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response, New Journal of Chemistry, 2019 |
| 293. |
Muhammad Ans,Javed Iqbal,Bertil Eliasson,Muhammad Jawwad saif,Khurshid Ayub Opto-electronic properties of non-fullerene fused-undecacyclic electron acceptors for organic solar cells, Computational Materials Science, 2019 |
| 294. |
Muhammad Ans,Javed Iqbal,Khurshid Ayub,Ijaz Ahmad Bhatti Designing indacenodithiophene based non-fullerene acceptors with a donor–acceptor combined bridge for organic solar cells, RSC Advances, 2019 |
| 295. |
Naveen Kosar,T. Mahmood,Mazhar Amjad Gilani,Khurshid Ayub Benchmark DFT Studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energy. , Journal of Molecular Modeling, 2019 |
| 296. |
Ayesha Bibi,Muhammad Danish,Abdullah Mohamed Asiri,Khurshid Ayub,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 |
| 297. |
Muhammad Ans,Javed Iqbal,Zahoor Ahmad,Shabbir Muhammad, Riaz Hussain,Bertil Eliasson,Khurshid Ayub Designing Three‐dimensional (3D) Non‐Fullerene Small Molecule Acceptors with Efficient Photovoltaic Parameters, ChemistrySelect, 2018 |
| 298. |
Saira Sajjad,Khurshid Ayub,Ralf Ludwig,T. Mahmood Theoretical insight into structural and electronic properties of cationic Scn+ (n=2-13): A benchmark study, Solid State Sciences, 2018 |
| 299. |
Sajida Munsif,Maria,Saima Khan,Asghar Ali,Mazhar Amjad Gilani,Javed Iqbal,Ralf Ludwig,Khurshid Ayub Remarkable nonlinear optical response of alkali metal doped aluminum phosphide and boron phosphide nanoclusters, Journal of Molecular Liquids, 2018 |
| 300. |
Hassan H. Hammud,Hamaoui, Bassem El,Nida H. Noubani,Xingliang Feng,Zhong-Shuai Wu,Mullen Klaus,Khurshid Ayub Carbon-cobalt nanostructure as an efficient adsorbent of Malachite Green, Nanoscience & Nanotechnology-Asia, 2018 |
| 301. |
Naveen Kosar,T. Mahmood,Dr. Farhan Hafeez,Khurshid Ayub Detailed mechanistic study of radical mediated chemoselective phosphination of aryl halide, ChemistrySelect, 2018 |
| 302. |
Farah Suhail,Madeeha Batool,Muhammad Imran Din, Misbahul Ain Khan,Khurshid Ayub,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 |
| 303. |
Zeenat Zara,JavedIqbal,Khurshid Ayub,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 |
| 304. |
Fatima Wasim,Khurshid Ayub,T. Mahmood, Naveen Kosar Sensor applications of polypyrrole for oxynitrogen analytes; A DFT study, Journal of Molecular Modeling, 2018 |
| 305. |
Shahid Ali Khan,Saima Maher,Nadra Naheed,Maria,T. Mahmood,Khurshid Ayub,Aliya Farooq,Sher Bahadar Khan,Zarbad Shah Isolation, spectroscopic and density functional theory of two withanolide glycosides, Journal of Molecular Structure, 2018 |
| 306. |
Naveen Kosar,Khurshid Ayub,T. Mahmood Accurate theoretical method for homolytic cleavage of C-Sn bond: A benchmark approach, Computational and Theoretical Chemistry
, 2018 |
| 307. |
Khurshid Ayub,Ali Shokuhi Rad Nonlinear optical, IR and orbital properties of Ni doped MgO nanoclusters: A DFT investigation, Computational and Theoretical Chemistry, 2018 |
| 308. |
Komal Rizwan,Nasir Rasool,Ravya Rehman,T. Mahmood,Khurshid Ayub, 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 |
| 309. |
Muhammad Islam,Dr. Abdul Hameed,Khurshid Ayub,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 |
| 310. |
Sajida Munsif,Khurshid Ayub 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 |
| 311. |
Riaz Hussain,Abdullah IjazHussain,Shahzad Ali Shahid Chatha,Usman Hanif,Khurshid Ayub Density functional theory and surface reactivity study of bimetallic AgnYm (n+m = 10) clusters, Solid State Sciences, 2018 |
| 312. |
Shabbir Muhammad,Santosh Kumar,Joonseok Koh,Munusamy Saravanabhavan,Khurshid Ayub,Mukesh Chaudhary Synthesis, characterisation, optical and nonlinear optical properties of thiazole and benzothiazole derivatives: a dual approach, Molecular Simulations, 2018 |
| 313. |
Murtazaq Madni,Muhamad Naeem Ahmed,Shahid Hameed,Syed Wadood Ali Shah,U. Rashid,Khurshid Ayub,Muhammad Nawaz Tahir ,T. Mahmood Synthesis, quantum chemical, in vitro acetyl cholinesterase inhibition and molecular docking studies of four new coumarin based pyrazolylthiazole nuclei, Journal of Molecular Structure, 2018 |
| 314. |
Komal Rizwan, Muhammad Zubair, Nasir Rasool,T. Mahmood,Khurshid Ayub,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 |
| 315. |
Ali Shokuhi Rad,Khurshid Ayub How can nickel decoration affect H2 adsorption on B12P12 nano-heterostructures?, Journal of Molecular Liquids, 2018 |
| 316. |
Yasir Arshad,Saima Khan,Muhammad Ali Hashmi,Khurshid Ayub Transition metal doping: a new and effective approach for remarkably high nonlinear optical response in aluminum nitride nanocages, New Journal of Chemistry, 2018 |
| 317. |
Ibanga Okon Isaac,Iqra Munir, Mariya al-Rashida,Syed Abid Ali,Zahid Shafiq,Muhammad Islam,Ralf Ludwig,Khurshid Ayub, 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 |
| 318. |
komal rizwan,sarosh iqbal,nasir rasool,muhammad N. Akhtar, Muhammad T. Ansari,hira farooq,hira israr,tahir rasheed,Seema Zareen,T. Mahmood,Khurshid Ayub 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 |
| 319. |
Muhammad Naeem Ahmed,Beenish Sadiq,Najim A.Al-Masoudi,Khawaja Ansar Yasin,Shahid Hameed,T. Mahmood,Khurshid Ayub,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 |
| 320. |
Ali Shokuhi Rad,Khurshid Ayub Nonlinear optical and electronic properties of Cr-, Ni-, and Ti- substituted C20 fullerenes: A quantum-chemical stud, Materials Research Bulletin, 2018 |
| 321. |
Saghir Abbas,Hafiza Huma Nasir,S.Zaib,Saqib Ali,T. Mahmood,Khurshid Ayub,Muhammad Nawaz Tahir,Dr. Jamshed Iqbal 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 |
| 322. |
Farah Manzoor,Zeenat Zara,Dr. Javed Iqbal,Dr. Bertil Eliasson,Dr. Muhammad Shabir Mahr,Khurshid Ayub Theoretical Calculations of the Optical and Electronic Properties of Dithienosilole- and Dithiophene-Based Donor Materials for Organic Solar Cells, ChemistrySelect, 2018 |
| 323. |
Shakeel Ahmad Khan,Sammia Shahid,Sadia Kanwal,Komal Rizwan,T. Mahmood,Khurshid Ayub 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 |
| 324. |
Nafees Iqbal, Syed Abid Ali,Iqra Munir,Saima Khan,Khurshid Ayub,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 |
| 325. |
Sajida Munsif,Khurshid Ayub Permeability and storage ability of inorganic X12Y12 fullerenes for lithium atom and ion, Chemical Physics Letters, 2018 |
| 326. |
Muhammad Naeem Ahmed,Khawaja Ansar Yasin,Sadiq-ur-Rehman, Rashid Mehmood,U. Rashid,T. Mahmood,Khurshid Ayub,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 |
| 327. |
Naveen Kosar,T. Mahmood,Khurshid Ayub 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 |
| 328. |
Zeenat Zara,Javed Iqbal,Khurshid Ayub,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 |
| 329. |
Khurshid Ayub,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 |
| 330. |
Urooj Gul,Mazhar Amjad Gilani, Sobia Tabassum,T. Mahmood,Abdulrahman I. Alharthi,Mshari A. Alotaibi,Mohammed Geesi, Rizwan Sheikh,Khurshid Ayub Copper Doped Al12N12 Nano-cages: Potential Candidates for Nonlinear Optical Materials, Applied Physics A, 2017 |
| 331. |
Hasnain Sajid,T. Mahmood,Khurshid Ayub High sensitivity of polypyrrole sensor for uric acid over urea, acetamide and sulfonamide: A density functional theory study, Synthetic Metals, 2017 |
| 332. |
SairaSherzaman,Sadiq-ur-Rehman,Muhammad Naeem Ahmed,Bilal Ahmed Khan,T. Mahmood,Khurshid Ayub,Muhammad NawazTahir Thiobiuret based Ni(II) and Co(III) complexes: Synthesis, molecular structures and DFT studies, Journal of Molecular Structure, 2017 |
| 333. |
Hasnain Sajid,Khurshid Ayub,T. Mahmood An Accurate Comparative Theoretical Study of Interaction of furan, pyrrole and thiophene with Various Gaseous Analytes, Journal of Molecular Modeling, 2017 |
| 334. |
Maria,Javed Iqbal,Khurshid Ayub Theoretical study of the non linear optical properties of alkali metal (Li, Na, K) doped aluminum nitride nanocages , RSC Advances, 2017 |
| 335. |
Sahar,Alina Bari,Zeenat Zara,Muhammad Irfan,Bertil Eliasson,Khurshid Ayub,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 |
| 336. |
Asim Laeeq Khan,Ayesha Ilyas,Mazhar Amjad Gilani,Ivo F.J. Vankelecom,Nawshad Muhammad,Khurshid Ayub 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 |
| 337. |
Khurshid Ayub Binding affinity and permeation of X12Y12 nanoclusters for helium and neon, Journal of Molecular Liquids, 2017 |
| 338. |
Saira Sajjad,Maria,T. Mahmood,Khurshid Ayub Benchmark study of structural and vibrational properties of scandium clusters, Journal of Molecular Structure, 2017 |
| 339. |
Iram Shahzadi,Aqsa Shaukat,Zeenat Zara,Muhammad Irfan,Bertil Eliasson,Khurshid Ayub,Javed Iqbal Estimation of Optical rotation of Ɣ-Alkylidenebutenolide, Cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by Density Functional Theory (DFT) Approach, Chirality, 2017 |
| 340. |
Maria,Javed Iqbal,Ralf Ludwig,Khurshid Ayub Phosphides or Nitrides for Better NLO Properties? A Detailed Comparative Study of Alkali Metal Doped Nano-cages, Materials Research Bulletin, 2017 |
| 341. |
Ali Shokuhi Rad,Khurshid Ayub Adsorption of thiophene on the surfaces of X12Y12 (X= Al, B and Y= N, P) nanoclusters; A DFT study, Journal of Molecular Liquids, 2017 |
| 342. |
Ali Shokuhi Rad,Khurshid Ayub Adsorption properties of Acetylene and Ethylene molecules onto pristine and Nickel decorated Al12N12 nanoclusters, Materials Chemistry and Physics, 2017 |
| 343. |
Muhammad Nadeem,UzmaYunus,Moazzam H.Bhatti,Khurshid Ayub,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 |
| 344. |
Riffat Un Nisa,Khurshid Ayub Mechanism of Zn(OTf)2 Catalyzed Hydroamination-Hydrogenation of Alkynes with Amines: Insight from Theory , New Journal of Chemistry, 2017 |
| 345. |
Ali Shokuhi Rad,Khurshid Ayub O3 and SO2 sensing concept on extended surface of B12N12 nanocages modified by Nickel decoration: A comprehensive DFT study, Solid State Sciences, 2017 |
| 346. |
T. Mahmood,Naveen Kosar,Khurshid Ayub DFT study of acceleration of Electrocyclization in Photochromes under Radical Cationic Conditions: Comparison with Recent Experimental Data, Tetrahedron, 2017 |
| 347. |
Khurshid Ayub Transportation of hydrogen atom and molecule through X12Y12 nano-cages, International Journal of Hydrogen energy, 2017 |
| 348. |
Muhammad Nadeem Arshad,Naveen Kosar, Abdullah M. Asiri,Khurshid Ayub,Islam Ullah Khan,T. Mahmood 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 |
| 349. |
Muhammad Arshad,Mehwish Jadoon,Z. Iqbal,Mehwish Fatima,Muhammad Ali,Khurshid Ayub,Ashfaq Mahmood Qureshi,Muhammad Ashraf,Muhammad Nadeem Arshad,Abdullah M. Asiri,Amir Waseem,T. Mahmood Synthesis, molecular structure, quantum mechanical studies and urease inhibition assay of two new isatin derived sulfonylhydrazides, Journal of Molecular Structure, 2017 |
| 350. |
Muhammad Irfan,Javed Iqbal,Bertil Eliasson,Khurshid Ayub,Usman Ali Rana,SalahUd-Din Khan Benchmark study of UV/Visible spectra of coumarin derivatives by computational approach, Journal of Molecular Structure, 2017 |
| 351. |
Muhammad Naeem Ahmed,Khawaja Ansar Yasin,Raja Ansar Hussain Khan,T. Mahmood,Khurshid Ayub,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 |
| 352. |
Muhammad Naeem Ahmed,Khawaja AnsarYasin,Shahid Hameed,Khurshid Ayub,Ihsan-ulHaq,M. NawazTahir,T. Mahmood Synthesis, structural studies and biological activities of three new 2-(pentadecylthio)-5-aryl-1,3,4-oxadiazoles, Journal of Molecular Structure, 2017 |
| 353. |
Riaz Hussain,Abdullah IjazHussain,Shahzad Ali Shahid Chatha,Asim Mansha,Khurshid Ayub 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 |
| 354. |
Gulraiz Ahmad,T. Mahmood,Khurshid Ayub,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 |
| 355. |
Muhammad Irfan, Javed Iqbal,Ijaz Ahmad Bhatti,Sana Sadaf,Bertill Eliasson,Usman Ali Rana,Salah Ud Din Khan,Khurshid Ayub Desigining of Donor-Acceptor-Donor (D-A-D) type small molecule donor materials with photovoltaic parameters, International Journal of Quantum Chemistry, 2017 |
| 356. |
Ali Shokuhi Rad,Khurshid Ayub DFT Study of Boron trichloride adsorption on the surface of Al12N12 nanocluster, Molecular Physics, 2017 |
| 357. |
Muhammad Sharif, Khurram Shoaib,Shahzad Ahmed,Sebastian Reimann,Jamshed Iqbal,Muhammad Ali Hashmi,Khurshid Ayub, 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 |
| 358. |
Muhammad Adnan,Javed Iqbal,Shamsa Alina,Riaz Hussain,Muhammad.Nadeem Akhtar,Muhammad Abid Rashid,Bertil Eliasson,Khurshid Ayub Fine tuning the optoelectronic properties of triphenylamine based donor molecules for organic solar cells , Zeitschrift für Physikalische Chemie, 2016 |
| 359. |
Ali Shokuhi Rad,Khurshid Ayub Enhancement in hydrogen molecule adsorption on B12N12 nano-cluster by decoration of nickel, International Journal of Hydrogen Energy, 2016 |
| 360. |
Maria,Javed Iqbal,Khurshid Ayub 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 |
| 361. |
Khurshid Ayub 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 |
| 362. |
Wajid Rehman,Rehana Yasmeen,Fazal Rahim,Muhammad Waseem,Cun-Yue Guo,Zonera Hassan,U. Rashid,Khurshid Ayub Synthesis biological screening and molecular docking studies of some tin (IV) Schiff base adducts, Journal of Photochemistry & Photobiology, B: Biology, 2016 |
| 363. |
Riffat Un Nisa,Khurshid Ayub,Nasir Shahzad Density functional theory study of linear and non-linear optical properties of Dihydroazulene-Vinylheptafulvene photoswitches, Computational and Theoretical Chemistry, 2016 |
| 364. |
Khurshid Ayub,Ali Shokuhi Rad Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study., Vacuum, 2016 |
| 365. |
Khurshid Ayub,Ali Shokuhi Rad Coordination of nickel atoms with Al12X12 (X = N, P) nanocages enhances H2 adsorption: A surface study by DFT, Vacuum, 2016 |
| 366. |
Ali Shokuhi Rad,Khurshid Ayub Detailed surface study of adsorbed nickel on Al12N12 nano-cage, Thin Solid Films, 2016 |
| 367. |
Fatima Wasim,T. Mahmood,Khurshid Ayub An accurate cost effective DFT approach to study sensor behaviour of polypyrrole for nitrate ion in gas and aqueous phase, PCCP, 2016 |
| 368. |
Muhammad Jawad Ahmad,Syed Fahad Hassan,Khurshid Ayub,Riffat Un Nisa,Muhammad Shahid Nadeem,Samina Nazir,Farzana Latif Ansari,Naveeda Akhtar Qureshi,U. Rashid Synthesis, in vitro potential and computational studies on 2-amino-1,4-dihydropyrimidines as multitarget antibacterial ligands., Med Chem Res, 2016 |
| 369. |
Nasir Rasool,Aqsa Kanwal,Tehmina Rasheed ,Quratulain Ain ,Khurshid Ayub,T. Mahmood,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 |
| 370. |
Marium Ishtiaq, Iqra Munir,Mariya al-Rashida, Maria ,Khurshid Ayub,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 |
| 371. |
Mohammad M. Ibrahim, Mahmoud Al-Refai,Khurshid Ayub, 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 |
| 372. |
Riffat Un Nisa,Muhammad Ali Hashmi,Saira Sajjad,T. Mahmood,Javed Iqbal,Khurshid Ayub Quantum mechanical investigation on acceleration of electrocyclic reactions through transition metal catalysis, Journal of Organometallic Chemistry, 2016 |
| 373. |
Abdul Hameed,Syeda Tazeen Zehra,Saba Abbas,Riffat UnNisa,T. Mahmood,Khurshid Ayub,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 |
| 374. |
Riffat Un Nisa,T. Mahmood, Ralf Ludwig ,Khurshid Ayub Theoretical mechanistic investigation of zinc(II) catalyzed oxidation of alcohols to aldehydes and esters, RSC Advances, 2016 |
| 375. |
Riffat Un Nisa,Zanib Sugheer,Muhammad Ali Hashmi,Muhammad Sharif,Mazhar Amjad Gilani,T. Mahmood,Ralf Ludwig,Javed Iqbal ,Khurshid Ayub Theoretical mechanistic investigation of zinc(II) catalyzed oxidative amidation of benzyl alcohols with amines, Polyhedron, 2016 |
| 376. |
Ali Shokuhi Rad,Khurshid Ayub Ni adsorption on Al12P12 nano-cage: A DFT study, Journal of Alloys and Compounds, 2016 |
| 377. |
Bibi Saima,Afsar Khan,Riffat Un Nisa,T. Mahmood,Khurshid Ayub Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions, J Mol Model, 2016 |
| 378. |
Khurshid Ayub,Ralf Ludwig Gas hydrates model for the mechanistic investigation of the Wittig reaction “on water”, RSC Advances, 2016 |
| 379. |
Ali Shokuhi Rad,Khurshid Ayub A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages, Journal of Alloys and Compounds, 2016 |
| 380. |
Muhammad Naeem Ahmed,Khawaja Ansar Yasin,Khurshid Ayub,T. Mahmood,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 |
| 381. |
T. Mahmood,Muhammad Arshad,Mazhar Amjad Gillani,Z. Iqbal,Khurshid Ayub Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues, Journal of Molecular Modelling, 2015 |
| 382. |
Elena B. Bekyarova,Sandip Niyogi,Santanu Sarkar,Xiaojuan Tian,Mingguang Chen,Matthew L. Moser,Khurshid Ayub,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 |
| 383. |
Basem F. Ali,Zaher Judeh,Khurshid Ayub 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 |
| 384. |
T. Mahmood,Muhammad Arshad, Mazhar Amjad Gilani,Zafar Iqbal,Khurshid Ayub Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes: Conjugated versus non-conjugated analouges, J Mol Model, 2015 |
| 385. |
Mnaza Noreen,Nasir Rasool,Yasmeen Gull ,Vincenzo De Feo,Muhammad Zubair,T. Mahmood,Khurshid Ayub,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 |
| 386. |
Umar Farooq,Khurshid Ayub,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 |
| 387. |
Riffat Un Nisa,Maria, Fatima Wasim,T. Mahmood,Ralf Ludwig,Khurshid Ayub Mechanistic insight of TiCl4 catalyzed formal [3 + 3] cyclization of 1,3-bis(silyl enol ethers) with 1,3-dielectrophiles, RSC Advances, 2015 |
| 388. |
Huma Aslam Bhatti,Nizam Uddin,Khurshid Ayub,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 |
| 389. |
Habib Ullah,Muhammad Kamran,Anwar-ul-Haq A.Shah,Salma Bilal,Asif A.Tahir,Khurshid Ayub Combined experimental and theoretical study of poly(aniline-co-pyrrole) oligomer, Polymer, 2015 |
| 390. |
Zakir Ullah,Ata-Ur-Rahman,Fazl-i-Sattar,Abdur Rauf,M. Yaseen,W. Hassan,Muhammad Tariq,Khurshid Ayub,Asif Ali Tahir,Habib Ullah Density Functional Theory and Phytochemical Study of 8-Hydroxyisodiospyrin., Journal of Molecular Structure, 2015 |
| 391. |
Shah Masood Ahmad,Salma Bibi,Salma Bilal,Anwar-ul-Haq Ali Shah,Khurshid Ayub 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 |
| 392. |
Taj Ur Rahman,Mohammad Arfan,T. Mahmood,Wajiha Liaqat,Mazhar Amjad Gilani,Ghias Uddin,Ralf Ludwig,Khair Zaman,M. Iqbal Choudhary,Khanzadi Fatima Khattak,Khurshid Ayub 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 |
| 393. |
Maria,Khurshid Ayub Aromaticities of Five Membered Heterocycles through Dimethyldihydropyrene Probe by Magnetic and Geometric Criteria., Journal of Chemistry, 2015 |
| 394. |
Khurshid Ayub Aromaticity of 15,16-dimethyldihydropyrene relative to benzene and strained energies of elusive [e]-fused bis-dimethyldihydropyrene., Computational and Theoretical Chemistry, 2015 |
| 395. |
Salma Bibi,Habib Ullah,Shah Masood Ahmad,Anwar-ul-Haq Ali Shah,Salma Bilal,Asif Ali Tahir,Khurshid Ayub Molecular and Electronic Structure Elucidation of Polypyrrole Gas Sensors., The Journal of Physical Chemistry C, 2015 |
| 396. |
Nasir Khan,Khurshid Ayub,T. Mahmood,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 |
| 397. |
Muhammad Nadeem Arshad,Abdullah M.Asiri,Khalid A.Alamry,T. Mahmood,Mazhar Amjad Gilani,Khurshid Ayub,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 |
| 398. |
Fazl-i-Sattar,Zakir Ullah,Ata-ur-Rahman,Abdur Rauf,Muhammad Tariq,Asif Ali,Khurshid Ayub,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 |
| 399. |
Taj Ur Rahman,Ghias Uddin,Riffat Un Nisa,Ralf Ludwig,Wajiah Liaqat,T. Mahmood,Ghulam Mohammad,M. Iqbal Choudhary,Khurshid Ayub 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 |
| 400. |
Muhammad Nadeem Arshad,Aisha Bibi,T. Mahmood,Abdullah M. Asiri,Khurshid Ayub Synthesis, Crystal Structures and Spectroscopic Properties of Triazine based Hydrazone Derivates: A Comparative Experimental-Theoretical Study. , Molecules, 2015 |
| 401. |
Muhammad Yar,M.Arshad,Ariba Farooq,Mazhar Amjad Gilani,Khurshid Ayub,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 |
| 402. |
Sobia Tabassum,Mazhar Amjad Gilani,Khurshid Ayub,René Wilhelm First Examples of Carbene Catalyzed Allylation of Benzaldehyde with Allyltrichlorosilane., J. Iranian Chem Soc, 2015 |
| 403. |
Tran Quang Hung,Ngo Ngoc Thang,Do Huy Hoang,Tuan Thanh Dang,Khurshid Ayub,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 |
| 404. |
Muhammad Nadeem Arshad,T. Mahmood,Ather Faroque Khan,MUHAMMAD Zia-Ur-Rehman,ABDULLAH M. Asiri,ISLAM Ullah Khan,RIFFAT-Un-Nisa,Khurshid Ayub,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 |
| 405. |
U.Farooq,Ajmal Khan,Afsar Khan,Khurshid Ayub,R. Sarwar,M. A. Hashmi,S. S. Khan,M. Ali Spectroscopic and Density Functional Theory Studies of a New Rosane Type Diterpenoid from Stachys parviflora, Records of Natural Products, 2014 |
| 406. |
U.Farooq,Afsar Khan,R. Sarwar,Khurshid Ayub,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 |
| 407. |
U.Farooq,Khurshid Ayub,Muhammad Ali Hashmi,Rizwana Sarwar,Afsar Khan,Saleha Suleman Khan,Ajmal Khan,Mumtaz Ali Spectroscopic and density functional theory studies of new rosane type diterpenoid from Stachys parviflora, Records of Natural Product, 2014 |
| 408. |
U.Farooq,Afsar Khan,Khurshid Ayub,R. Sarwar,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 |
| 409. |
Maria,Riffat U. Nisa,Muhammad Hanif,Adeem Mahmood,Khurshid Ayub Aromaticities of azines relative to benzene; a theoretical approach through the dimethyldihydropyrene probe, J Phys Org Chem, 2014 |
| 410. |
Maria,Riffat U. Nisa,M.Hanif,A.Mahmood,Khurshid Ayub Aromaticities of azines relative to benzene; a theoretical approach through the dimethyldihydropyrene probe, Journal of Physical Organic Chemistry, 2014 |
| 411. |
Habib Ullah,Anwar-ul-Haq Ali Shah,Salma Bilal,Khurshid Ayub Doping and De-Doping Process of Polypyrrole: DFT Study with Hybrid Functionals, Journal of Physical Chemistry C, 2014 |
| 412. |
Muhammad Ali Hashmi,Afsar Khan,Khurshid Ayub,U.Farooq 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 |
| 413. |
Afsar Khan,U.Farooq,Muhammad Ali Hashmi,Khurshid Ayub 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 |
| 414. |
Tran Quang Hung,Do Huy Hoang,Ngo Ngoc Thang,Tuan Thanh Dang,Khurshid Ayub,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 |
| 415. |
M.Hanif,T. Mahmood,Khurshid Ayub Aromaticity of azines through dyotropic double hydrogen transfer reaction, Journal of Molecular Modeling, 2014 |
| 416. |
Ayesha Babar,Huma Khalid,Khurshid Ayub,Sarah Saleem,Amir Waseem,T. Mahmood,Munawar Ali Munawar,Ghulam Abbas,Ather Farooq Khan Synthesis, characterization and density functional theory study of some new 2-anilinothiazoles, J Mol Struct, 2014 |
| 417. |
Christopher P. J. Schubert,Jan H. Porada,Andreas Bogner,Khurshid Ayub,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 |
| 418. |
Iqbal Javed,Khurshid Ayub, Muhammad Nadeem Arshad,Yue Wang Photophysical and electrochemical properties and temperature dependent geometrical isomerism in alkyl quinacridonediimines, new journal of chemistry, 2014 |
| 419. |
Khurshid Ayub, 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 |
| 420. |
Abdur Rauf,Habib Ullah,Zakir Ullah,Fazl-i-Sattar,Muhammad Anwar,Anwar-ul-Haq Ali Shah,Ghias Uddin,Khurshid Ayub Density functional theory and phytochemical study of Pistagremic acid, Spectrochimica Acta A. Molecular and Biomolecular, 2014 |
| 421. |
Habib Ullah,Khurshid Ayub,Zakir Ullah,Muhammad Hanif,Raziq Nawaz,Salma Bilal,Anwar-ul-Haq Ali Shah Theoretical insight of polypyrrole ammonia gas sensor, Synthetic Metals, 2013 |
| 422. |
M.Hanif,T. Mahmood,Khurshid Ayub Copper Complexes of Bioactive Ligands with Superoxide Dismutase Activity, Mini-Reviews in Medicinal Chemistry, 2013 |
| 423. |
Habib Ullah,Anwar-ul-Haq Ali Shah,Salma Bilal,Khurshid Ayub DFT Study of Polyaniline NH3,CO2, and CO Gas Sensors: Comparison with Recent Experimental Data, J Phys Chem C, 2013 |
| 424. |
Rizwan ul Haq,Abdul Wahab,Khurshid Ayub,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 |
| 425. |
Khurshid Ayub,M.Hanif,Habib Ullah,Zakir Ullah,Raziq Nawaz,Anwar-ul-Haq Ali Shah,Salma Bilal Theoretical insight of polypyrrole ammonia gas sensor, Synthetic Metals, 2013 |
| 426. |
Xiao-Feng Wu,Muhammad Sharif,Anahit Pews-Davtyan,Peter Langer,Khurshid Ayub,Matthias Beller Zn(II)-Catalyzed Oxidative Amidation of Benzylalcohols with Alkylamines under Solvent-free Conditions., European Journal of Organic Chemistry, 2013 |
| 427. |
Khurshid Ayub,T. Mahmood DFT studies of halogen bonding abilities of nitrobenzene with halogens and Chlorofluoro carbons, Journal of the Chemical Society of Pakistan, 2013 |
| 428. |
Habib Ullah,Anwar-ul-Haq Ali Shah,Khurshid Ayub,Salma Bilal Density Functional Theory Study of Poly(o-Phenylenediamine) Oligomers., Journal of Physical Chemistry C, 2013 |
| 429. |
Viktor O. Iaroshenko,Dmytro Ostrovskyi,Khurshid Ayub,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 |
| 430. |
Nasir Shahzad,Riffat Un Nisa,Khurshid Ayub Substituents effect on thermal electrocyclic reaction of dihydroazulene–vinylheptafulvene photoswitch: a DFT study to improve the photoswitch, structural chemistry, 2013 |
| 431. |
Ghazwan Ali Salman,Riffat Un Nisa,Viktor O. Iaroshenko, Jamshed Iqbal,Khurshid Ayub,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 |
| 432. |
Khurshid Ayub Electroclinic Effect in Axially Chiral Organosiloxane Liquid Crystals, Ferroelectrics, 2012 |
| 433. |
Henning Hopf,Zakir Hussain,Khurshid Ayub,S. Holger Eichhorn Synthesis of 2,6-disubstituted tetrahydroazulene derivatives, Bielstein Journal of Organic Chemistry, 2012 |
| 434. |
Verena Specowius,Franziska Bendrath,Marleen Winterberg,Khurshid Ayub,Peter Langer Synthesis of Functionalized Indolizines by Lewis Acid-Mediated Cyclocondensation of 3-(Pyridin-2-yl)-propiolates with Enones, Advanced Synthesis and Catalysis, 2012 |
| 435. |
Khurshid Ayub,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 |
| 436. |
HyungGuen Yoon,Dena M. Agra-Kooijman,Khurshid Ayub,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 |
| 437. |
Khurshid Ayub,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 |
| 438. |
Jeffrey C. Roberts,Nadia Kapernaum, Qingxiang Song, Dorothee Nonnenmacher,Khurshid Ayub, 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 |
| 439. |
Khurshid Ayub, 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 |
| 440. |
Kenneth K. Laali,Takao Okazaki,Reginald H. Mitchell,Khurshid Ayub,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 |
