DFT Study of Polyaniline NH3, CO2, and CO Gas Sensors: Comparison with Recent Experimental Data H Ullah, AHA Shah, S Bilal, K Ayub The Journal of Physical Chemistry C 117 (45), 23701-23711, 2013 | 216 | 2013 |
A comparative density functional theory study of guanine chemisorption on Al12N12, Al12P12, B12N12, and B12P12 nano-cages AS Rad, K Ayub Journal of Alloys and Compounds 672, 161-169, 2016 | 166 | 2016 |
Doping and dedoping processes of polypyrrole: DFT study with hybrid functionals H Ullah, AHA Shah, S Bilal, K Ayub The Journal of Physical Chemistry C 118 (31), 17819-17830, 2014 | 140 | 2014 |
Designing three‐dimensional (3D) non‐fullerene small molecule acceptors with efficient photovoltaic parameters M Ans, J Iqbal, Z Ahmad, S Muhammad, R Hussain, B Eliasson, K Ayub ChemistrySelect 3 (45), 12797-12804, 2018 | 139 | 2018 |
Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study S Hussain, R Hussain, MY Mehboob, SAS Chatha, AI Hussain, A Umar, ... ACS omega 5 (13), 7641-7650, 2020 | 130 | 2020 |
Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X 12 Y 12 nano-cages K Ayub Journal of Materials Chemistry C 4 (46), 10919-10934, 2016 | 130 | 2016 |
Theoretical insight of polypyrrole ammonia gas sensor H Ullah, K Ayub, Z Ullah, M Hanif, R Nawaz, S Bilal Synthetic metals 172, 14-20, 2013 | 119 | 2013 |
Designing of benzodithiophene core-based small molecular acceptors for efficient non-fullerene organic solar cells MY Mehboob, MU Khan, R Hussain, K Ayub, A Sattar, MK Ahmad, ... Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 244, 118873, 2021 | 116 | 2021 |
Ni adsorption on Al12P12 nano-cage: a DFT study AS Rad, K Ayub Journal of Alloys and Compounds 678, 317-324, 2016 | 116 | 2016 |
Molecular and electronic structure elucidation of polypyrrole gas sensors S Bibi, H Ullah, SM Ahmad, AH Ali Shah, S Bilal, AA Tahir, K Ayub The Journal of Physical Chemistry C 119 (28), 15994-16003, 2015 | 114 | 2015 |
Opto-electronic properties of non-fullerene fused-undecacyclic electron acceptors for organic solar cells M Ans, J Iqbal, B Eliasson, K Ayub Computational Materials Science 159, 150-159, 2019 | 113 | 2019 |
Design of liquid crystals with “de Vries-like” properties: frustration between SmA-and SmC-promoting elements JC Roberts, N Kapernaum, Q Song, D Nonnenmacher, K Ayub, ... Journal of the American Chemical Society 132 (1), 364-370, 2010 | 113 | 2010 |
Enhancement in Photovoltaic Properties of N,N‐diethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells R Hussain, MU Khan, MY Mehboob, M Khalid, J Iqbal, K Ayub, M Adnan, ... ChemistrySelect 5 (17), 5022-5034, 2020 | 111 | 2020 |
Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: A DFT study F Ullah, N Kosar, K Ayub, T Mahmood Applied Surface Science 483, 1118-1128, 2019 | 111 | 2019 |
Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study MN Arshad, A Bibi, T Mahmood, AM Asiri, K Ayub Molecules 20 (4), 5851-5874, 2015 | 106 | 2015 |
Enhanced electronic and non-linear optical properties of alkali metal (Li, Na, K) doped boron nitride nano-cages J Iqbal, K Ayub Journal of Alloys and Compounds 687, 976-983, 2016 | 104 | 2016 |
Nonlinear optical and electronic properties of Cr-, Ni-, and Ti-substituted C20 fullerenes: a quantum-chemical study AS Rad, K Ayub Materials Research Bulletin 97, 399-404, 2018 | 102 | 2018 |
Adsorption of pyrrole on Al12N12, Al12P12, B12N12, and B12P12 fullerene-like nano-cages; a first principles study AS Rad, K Ayub Vacuum 131, 135-141, 2016 | 102 | 2016 |
Enhancement in hydrogen molecule adsorption on B12N12 nano-cluster by decoration of nickel AS Rad, K Ayub International journal of hydrogen energy 41 (47), 22182-22191, 2016 | 101 | 2016 |
Phosphides or nitrides for better NLO properties? A detailed comparative study of alkali metal doped nano-cages J Iqbal, R Ludwig, K Ayub Materials Research Bulletin 92, 113-122, 2017 | 99 | 2017 |