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Khurshid Ayub
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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
1632013
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
1242016
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
1082014
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
1022010
Ni adsorption on Al12P12 nano-cage: a DFT study
AS Rad, K Ayub
Journal of Alloys and Compounds 678, 317-324, 2016
952016
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
922013
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
902015
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
842015
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
832016
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
802016
Density Functional Theory Study of Poly(o-phenylenediamine) Oligomers
H Ullah, AHA Shah, K Ayub, S Bilal
The Journal of Physical Chemistry C 117 (8), 4069-4078, 2013
742013
O3 and SO2 sensing concept on extended surface of B12N12 nanocages modified by Nickel decoration: a comprehensive DFT study
AS Rad, K Ayub
Solid State Sciences 69, 22-30, 2017
722017
Adsorption of thiophene on the surfaces of X12Y12 (X= Al, B, and Y= N, P) nanoclusters; A DFT study
AS Rad, K Ayub
Journal of Molecular Liquids 238, 303-309, 2017
722017
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
722016
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
712016
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
702018
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
682020
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
682017
Highly selective acridinium based cyanine dyes for the detection of DNA base pairs (adenine, cytosine, guanine and thymine)
H Sajid, K Ayub, M Arshad, T Mahmood
Computational and Theoretical Chemistry 1163, 112509, 2019
652019
Zinc-doped boron phosphide nanocluster as efficient sensor for SO2
S Hussain, SAS Chatha, AI Hussain, R Hussain, MY Mehboob, ...
Journal of Chemistry 2020, 2020
642020
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