| 1. |
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 |
| 2. |
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 |
| 3. |
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 |
| 4. |
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 |
| 5. |
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 |
| 6. |
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 |
| 7. |
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 |
| 8. |
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 |
| 9. |
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 |
| 10. |
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 |
| 11. |
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 |
| 12. |
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 |
| 13. |
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 |
| 14. |
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 |
| 15. |
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 |
| 16. |
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 |
| 17. |
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 |
| 18. |
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 |
| 19. |
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 |
| 20. |
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 |
| 21. |
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 |
| 22. |
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 |
| 23. |
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 |
| 24. |
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 |
| 25. |
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 |
| 26. |
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 |
| 27. |
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 |
| 28. |
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 |
| 29. |
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 |
| 30. |
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 |
| 31. |
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 |
| 32. |
Simplice Koudjin ,Wilfried G. Kanhounnon ,Gaston A. Kpotin ,Affi Sopi Thomas,Ren ´e Sawadogo ,Abderrahmane Semmeq,Naveen Kosar ,Michael Badawi ,T. Mahmood,Guy Y.S. Atohoun Quantum chemical hydrogenolysis strategy for elimination of heteroatoms in biomass homologous organic compounds based on oxolane and thiolane, Journal of Molecular Graphics and Modelling, 2022 |
| 33. |
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 |
| 34. |
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 |
| 35. |
Shumaila Majeed,Sohail Anjum Shahzad,T. Mahmood,S.Nawazish, Muhammad Tahir Waseem,Gul Shahzada Khan, Hafiz Muhammad Junaid,Muhammad Imran, Tausif Ahmad Khan Development of AIEE active fluorescent and colorimetric probe for the solid, solution, and vapor phase detection of cyanide: smartphone and food applications, Analyst, 2022 |
| 36. |
Shumaila Majeed,Sohail Anjum Shahzad,T. Mahmood,Asad M. Khan,S.Nawazish,Muhammad Tahir Waseem,Hafiz Muhammad Junaid,Gul Shahzada Khan Aggregation induced emission based fluorenes as dual-channel fluorescent probes for rapid detection of cyanide: applications of smartphones and logic gates, RSC Advances, 2022 |
| 37. |
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 |
| 38. |
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 |
| 39. |
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 |
| 40. |
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 |
| 41. |
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 |
| 42. |
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 |
| 43. |
Shumaila Majeed,Sohail Anjum Shahzad,U.Farooq,T. Mahmood,Hafiz Muhammad Junaid,Muhammad Tahir Waseem Receptor Free Fluorescent and Colorimetric Sensors for Solution and Vapor Phase Detection of Hazardous Pollutant Nitrobenzene; A New Structural Approach to Design AIEE Active and Piezofluorochromic Sensors, Journal of Photochemistry & Photobiology, A: Chemistry, 2022 |
| 44. |
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 |
| 45. |
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 |
| 46. |
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 |
| 47. |
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 |
| 48. |
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 |
| 49. |
Hasnain Sajid,Sabir Ali Siddique,Ejaz Ahmed ,Muhammad Arshad,Mazhar Amjad Gilani,Abdul Rauf ,Muhammad Imran,T. Mahmood DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases , Computational and Theoretical Chemistry, 2022 |
| 50. |
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 |
| 51. |
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 |
| 52. |
Muhammad Tahir Waseem,Sohail Anjum Shahzad,T. Mahmood,Asad M. Khan,Hafiz Muhammad Junaid,Shumaila Majeed Fluorene based fluorescent and colorimetric chemosensors for selective detection of cyanide ions in aqueous medium and application of logic gate, Microchemical Journal, 2022 |
| 53. |
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 |
| 54. |
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 |
| 55. |
Sabir Ali Siddique,Hasnain Sajid,Mazhar Amjad Gilani,Ejaz Ahmed, Muhammad Arshad,T. Mahmood Sensing of SO3, SO2, H2S, NO2 and N2O toxic gases through aza-macrocycle via DFT calculations, Computational and Theoretical Chemistry, 2022 |
| 56. |
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 |
| 57. |
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 |
| 58. |
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 |
| 59. |
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 |
| 60. |
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 |
| 61. |
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 |
| 62. |
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 |
| 63. |
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 |
| 64. |
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 |
| 65. |
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 |
| 66. |
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 |
| 67. |
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 |
| 68. |
Misbah Asif,Hasnain Sajid,Naveen Kosar,T. Mahmood Effect of fluorination on the adsorption properties of aromatic heterocycles toward methyl halides: A quantum chemical study, Computational and Theoretical Chemistry, 2021 |
| 69. |
Misbah Asif ,T. Mahmood,Hasnain Sajid ,Naveen Kosar Effect of fluorination on the adsorption properties of aromatic heterocycles toward methyl halides: A quantum chemical study, Computational and Theoretical Chemistry , 2021 |
| 70. |
Muhammad Arshad,Kainat Ahmed,Maryam Bashir,Naveen Kosar,Maleeha Kanwal,Maqsood Ahmed,Hidayat Ullah Khan,Shahnaz Khan,Abdul Rauf,Amir Waseem,T. Mahmood Synthesis, structural properties and potent bioactivities supported by molecular docking and DFT studies of new hydrazones derived from 5-chloroisatin and 2-thiophenecarboxaldehyde, Journal of Molecular Structure, 2021 |
| 71. |
Muhammad Arshada,T. Mahmood,Kainat Ahmed,Maryam Bashir,Naveen Kosar,Maleeha Kanwal, Maqsood Ahmed,Hidayat Ullah Khan,Shahnaz Khan,Abdul Rauf ,Amir Waseem Synthesis, structural properties and potent bioactivities supported by molecular docking and DFT studies of new hydrazones derived from 5-chloroisatin and 2-thiophenecarboxaldehyde, Journal of Molecular Structure, 2021 |
| 72. |
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 |
| 73. |
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 |
| 74. |
Hasnain Sajid,T. Mahmood A DFT study on M3O (M = Li & Na) doped triphenylene and its amino-, hydroxy- and thiol-functionalized quantum dots for triggering remarkable nonlinear optical properties and ultra-deep transparency in ultraviolet region, Physica E: Low-dimensional Systems and Nanostructures , 2021 |
| 75. |
Hasnain sajid,T. Mahmood A DFT study on M3O (M = Li & Na) doped triphenylene and its amino-, hydroxy- and thiol-functionalized quantum dots for triggering remarkable nonlinear optical properties and ultra-deep transparency in , Physica E: Low-dimensional Systems and Nanostructures, 2021 |
| 76. |
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 |
| 77. |
Gulraiz Ahmad ,Nasir Rasool ,Muhammad Usman Qamar ,Mohammed Mujahid Alam ,Naveen Kosar ,T. Mahmood,Muhammad Imran Facile synthesis of 4-aryl-N-(5-methyl-1H-pyrazol3-yl)benzamides via Suzuki Miyaura reaction: Antibacterial activity against clinically isolated NDM-1-positive bacteria and their Docking Studies, Arabian Journal of Chemistry, 2021 |
| 78. |
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 |
| 79. |
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 |
| 80. |
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 |
| 81. |
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 |
| 82. |
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 |
| 83. |
Muhammad Naeem Ahmed,SadiaShabbir,Bakhtawar Batool,T. Mahmood,U. Rashid,Khawaja Ansar Yasin,Muhammad Nawaz Tahir,M. L. Arias Cassará,Diego M.Gil A New Insight into Non-covalent Interactions in 1,4-Disubstituted 1H-1,2,3-Triazole: Synthesis, X-ray structure, DFT calculations, in vitro Lipoxygenase Inhibition (LOX) and in silico Studies, Journal of Molecular Structure
, 2021 |
| 84. |
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 |
| 85. |
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 |
| 86. |
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 |
| 87. |
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 |
| 88. |
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 |
| 89. |
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 |
| 90. |
Shakeel Ahmad,T. Mahmood,Matloob Ahmad,Muhammad Nadeem Arshad,Faizan Ullah,Muhammad Shafiq,Sana Aslam,Abdullah M. Asiri Synthesis, single crystal X-ray, spectroscopic and computational (DFT) studies 2,1-benzothiazine based hydrazone derivatives, Journal of Molecular Structure, 2021 |
| 91. |
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 |
| 92. |
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 |
| 93. |
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 |
| 94. |
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 |
| 95. |
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 |
| 96. |
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 |
| 97. |
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 |
| 98. |
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 |
| 99. |
Usman Nazeer,Nasir Rasool,Aqsa Mujahid, Asim Mansha,Muhammad Zubair,Naveen Kosar,T. Mahmood,Ali Raza Shah,Syed Adnan Ali Shah,Zainul Amiruddin Zakaria,Muhammad Nadeem Akhtar Selective Arylation of 2-Bromo-4-chlorophenyl-2-bromobutanoate via a Pd-Catalyzed Suzuki Cross-Coupling Reaction and Its Electronic and Non-Linear Optical (NLO) Properties via DFT Studies, Molecules, 2020 |
| 100. |
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 |
| 101. |
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 |
| 102. |
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 |
| 103. |
Naveen Kosar,T. Mahmood,Khurshid Ayub,Kiran Shehzadi Nonlinear optical response of sodium based superalkalis decorated graphdiyne surface: A DFT study, OPTIK, 2020 |
| 104. |
Faizan Ullah,Khurshid Ayub,T. Mahmood Remarkable second and third order nonlinear optical properties of organometallic C6Li6–M3O electrides, New Journal of Chemistry, 2020 |
| 105. |
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 |
| 106. |
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 |
| 107. |
Tabish Jadoon,Khurshid Ayub,T. Mahmood Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol, Journal of Molecular Liquids, 2020 |
| 108. |
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 |
| 109. |
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 |
| 110. |
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 |
| 111. |
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 |
| 112. |
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 |
| 113. |
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 |
| 114. |
Nadia Bibi,Naveen Kosar,Khurshid Ayub,T. Mahmood Theoretical investigation on radical anion promoted electrocyclization in photochromes,
Journal of Molecular Graphics and Modelling, 2020 |
| 115. |
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 |
| 116. |
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 |
| 117. |
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 |
| 118. |
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 |
| 119. |
Muhammad Nadeem Arshad,Hassan M. Faidallah,Abdullah M. Asiri,Naveen Kosar,T. Mahmood Structural, Spectroscopic and Nonlinear Optical Properties of Sulfonamide Derivatives; Experimental and Theoretical Study, Journal of Molecular Structure, 2019 |
| 120. |
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 |
| 121. |
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 |
| 122. |
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 |
| 123. |
Hasnain Sajid,Khurshid Ayub,T. Mahmood A comprehensive DFT study on sensing abilities of cyclic oligothiophenes (nCT), New Journal of Chemistry, 2019 |
| 124. |
HAFIZ MANSOOR IKRAM, NASIR RASOOL,MUHAMMAD ALI HASHMI, MUHAMMAD ARFAN ANJUM,KULSOOM GHULAM ALI,MUHAMMAD ZUBAIR,GULRAIZ AHMAD,T. Mahmood Density functional theory supported studies of structural and electronic properties of substituted-phenol derivatives synthesized by efficient O- or C-arylation via Chan-Lam or Suzuki cross-coupling reactions, Turkish Journal of Chemistry , 2019 |
| 125. |
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 |
| 126. |
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 |
| 127. |
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 |
| 128. |
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 |
| 129. |
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 |
| 130. |
Hira Israr,Nasir Rasool,Raid D. Thanoon,Muhammad Ali Hashmi,komal Rizwan,T. Mahmood,Muhammad Nadeem Akhtar Synthesis, Reactivities and Nonlinear Optical (NLO) Properties of Triphenyl acetamide Analogs, Symmetry, 2019 |
| 131. |
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 |
| 132. |
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 |
| 133. |
Saba Tahir,T. Mahmood,Faiqa Dastgir,Ihsan ul-Haq,Amir Waseem,U. Rashid Design, Synthesis and Anti-bacterial Studies of Piperazine Derivatives against Drug Resistant Bacteria., European Journal of Medicinal Chemistry, 2019 |
| 134. |
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 |
| 135. |
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 |
| 136. |
Saba TahirTanoli,Muhammad Ramzan,Abbas Hassan,Abdul Sadiq,Muhammad Saeed Jan,Farhan A. Khan,Farhat Ullah,Haseen Ahmad,Maria Bibi,T. Mahmood,U. Rashid Design, synthesis and bioevaluation of tricyclic fused ring system as dual binding site acetylcholinesterase inhibitors, Bioorganic Chemistry, 2019 |
| 137. |
Ghulam Murtaza,Yasmeen Akhtar,T. Mahmood,Syed Mobasher Ali Abid,Petre Makreski A Novel UV-spectrophotometric method for simultaneous estimation of amplodipine and captropril, Pharmaceutical Chemistry Journal, 2019 |
| 138. |
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 |
| 139. |
Nasir Mahmood,Nasir Rasool,Hafiz Mansoor Ikram,Muhammad Ali Hashmi,T. Mahmood,Muhammad Zubair,Gulraiz Ahmad , Komal Rizwan, Tahir Rashid, Umer Rashid Synthesis of 3,4-Biaryl-2,5-Dichlorothiophene through Suzuki Cross-Coupling and Theoretical Exploration of Their Potential Applications as Nonlinear Optical Materials, Symmetry, 2018 |
| 140. |
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 |
| 141. |
Naveen Kosar,T. Mahmood,Dr. Farhan Hafeez,Khurshid Ayub Detailed mechanistic study of radical mediated chemoselective phosphination of aryl halide, ChemistrySelect, 2018 |
| 142. |
Fatima Wasim,Khurshid Ayub,T. Mahmood, Naveen Kosar Sensor applications of polypyrrole for oxynitrogen analytes; A DFT study, Journal of Molecular Modeling, 2018 |
| 143. |
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 |
| 144. |
Naveen Kosar,Khurshid Ayub,T. Mahmood Accurate theoretical method for homolytic cleavage of C-Sn bond: A benchmark approach, Computational and Theoretical Chemistry
, 2018 |
| 145. |
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 |
| 146. |
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 |
| 147. |
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 |
| 148. |
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 |
| 149. |
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 |
| 150. |
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 |
| 151. |
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 |
| 152. |
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 |
| 153. |
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 |
| 154. |
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 |
| 155. |
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 |
| 156. |
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 |
| 157. |
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 |
| 158. |
Saira Sajjad,Maria,T. Mahmood,Khurshid Ayub Benchmark study of structural and vibrational properties of scandium clusters, Journal of Molecular Structure, 2017 |
| 159. |
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 |
| 160. |
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 |
| 161. |
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 |
| 162. |
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 |
| 163. |
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 |
| 164. |
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 |
| 165. |
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 |
| 166. |
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 |
| 167. |
U. Rashid,Fazal Rahim,Muhammad Taha,Muhammad Arshad,Hayat Ullah,T. Mahmood,Muhammad Ali Synthesis of 2-acylated and sulfonated 4-hydroxycoumarins: In vitro urease inhibition and molecular docking studies, Bioorganic Chemistry, 2016 |
| 168. |
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 |
| 169. |
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 |
| 170. |
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 |
| 171. |
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 |
| 172. |
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 |
| 173. |
Fatimah Ali Al-Zahrani,Muhammad Nadeem Arshad,Abdullah M. Asiri,T. Mahmood,Mazhar Amjad Gilani,Rida M. El shishtawy Synthesis and structural properties of 2-((10-alkyl-10H-phenothiazin-3-yl)methylene)malononitrile derivatives; a combined experimental and theoretical insight, Chemistry Central Journal, 2016 |
| 174. |
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 |
| 175. |
MUHAMMAD Naeem Ahmed,KHAWAJA Ansar Yasin,T. Mahmood,FATIMA Wasim,MUHAMMAD Haleem Khan,M. NAWAZ Tahir,SAFEENA Zafar,SHAISTA Anjum Synthesis and Structural Investigations of New 4-Hexyl-1-(4-nitrophenyl)-1-H-1,2,3-triazole:An Experimental and Theoretical Insight, Chinese Journal of Structural Chemistry, 2015 |
| 176. |
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 |
| 177. |
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 |
| 178. |
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 |
| 179. |
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 |
| 180. |
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 |
| 181. |
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 |
| 182. |
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 |
| 183. |
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 |
| 184. |
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 |
| 185. |
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 |
| 186. |
Farhan Khan,T. Mahmood,Muhammad Ali,Abdul Saeed ,A.Maalik Pharmacological importance of an ethnobotanical plant; Capsicum annuum (L), Natural Product Research, 2014 |
| 187. |
M.Hanif,T. Mahmood,Khurshid Ayub Aromaticity of azines through dyotropic double hydrogen transfer reaction, Journal of Molecular Modeling, 2014 |
| 188. |
Sarah Saleem,Ahmad Nauman Shah Saqib,Adnan Mujahid,M.Hanif,Ghulam Mustafa,T. Mahmood,Amir Waseem,A.R. Khan Extraction of Pb (II) from Water Samples by Ionic Liquid Modified Silica Sorbents, Desalination and Water Treatment, 2014 |
| 189. |
M.Hanif,T. Mahmood,A.R. Khan Extraction of Pb(II) from water samples by ionic liquid modified silica sorbents, Desalination and Water Traetment, 2014 |
| 190. |
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 |
| 191. |
T. Mahmood,Farhan Khan DFT Studies of Biphenyl Derivatives,Potential Application as Chiral Dopants for Liquid Crystals, Journal of Chemical Society of Pakistan, 2014 |
| 192. |
M.Hanif,T. Mahmood,Khurshid Ayub Copper Complexes of Bioactive Ligands with Superoxide Dismutase Activity, Mini-Reviews in Medicinal Chemistry, 2013 |
| 193. |
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 |
| 194. |
Claudia Percivalle,Sylvain Ladame,T. Mahmood Two-in-one: a pH-sensitive, acridine-based, fluorescent probe binds G-quadruplexes in oncogene promoters, Medicinal Chemical Communication, 2013 |
| 195. |
T. Mahmood Closing the ring to bring up the light: Synthesis of a hexacyclic acridinium cyanine dye, Chemistry-A European Journal , 2012 |
| 196. |
I. U. Khan,M. Zia-ur-Rehman,T. Mahmood, M. Ashfaq,S. Ahmad 1-Methyl-4-[1-(1-phenylethylidene)-hydrazin-2-ylidene]-3,4-dihydro-1H-2λ6,1- benzothiazine-2,2-dione., Acta Crystallographica Section E, 2012 |
| 197. |
T. Mahmood Acridine-containing mono-, tri-, penta- and heptamethine cyanine dyes: Synthesis, spectroscopic and DNA binding properties of new class of fluoromodules, Journal of Organic Chemistry, 2009 |
| 198. |
T. Mahmood Selective binding of L-glutamate derivative in aqueous solvents, Organic & Biomolecular Chemistry, 2008 |
| 199. |
T. Mahmood Structure determination of salvadorin novel dimeric dihydrocoumarin, by NMR spectroscopy, Magnetic Resonance in Chemistry, 2008 |
