Khurshid Ayub
TitleCited byYear
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
1032013
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, 2009
832009
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
702014
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
642013
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
562016
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
552013
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
522015
Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study
M Arshad, A Bibi, T Mahmood, A Asiri, K Ayub
Molecules 20 (4), 5851-5874, 2015
492015
Ni adsorption on Al12P12 nano-cage: a DFT study
AS Rad, K Ayub
Journal of Alloys and Compounds 678, 317-324, 2016
462016
Direct observation of diffuse cone behavior in de Vries smectic-A and-C phases of organosiloxane mesogens
HG Yoon, DM Agra-Kooijman, K Ayub, RP Lemieux, S Kumar
Physical review letters 106 (8), 087801, 2011
412011
Calculation driven synthesis of an excellent dihydropyrene negative photochrome and its photochemical properties
K Ayub, R Li, C Bohne, RV Williams, RH Mitchell
Journal of the American Chemical Society 133 (11), 4040-4045, 2011
402011
Density functional theory and phytochemical study of Pistagremic acid
H Ullah, A Rauf, Z Ullah, M Anwar, G Uddin, K Ayub
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 118, 210-214, 2014
382014
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
342016
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
342016
Synthesis, crystal structure, spectroscopic and density functional theory (DFT) study of N-[3-anthracen-9-yl-1-(4-bromo-phenyl)-allylidene]-N-benzenesulfonohydrazine
MN Arshad, AM Asiri, KA Alamry, T Mahmood, MA Gilani, K Ayub, ...
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 142, 364-374, 2015
342015
The First ZnII-Catalyzed Oxidative Amidation of Benzyl Alcohols with Amines under Solvent-Free Conditions
KAMB Xiao-Feng Wu, Muhammad Sharif, Anahit Pews-Davtyan, Peter Langer
European Journal of Organic chemistry 14, 2783-2787, 2013
33*2013
Coordination of nickel atoms with Al12X12 (X= N, P) nanocages enhances H2 adsorption: a surface study by DFT
AS Rad, K Ayub
Vacuum 133, 70-80, 2016
322016
Phytochemical, spectroscopic and density functional theory study of Diospyrin, and non-bonding interactions of Diospyrin with atmospheric gases
Z Ullah, A Rauf, M Tariq, AA Tahir, K Ayub, H Ullah
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 141, 71-79, 2015
312015
Detailed surface study of adsorbed nickel on Al12N12 nano-cage
AS Rad, K Ayub
Thin Solid Films 612, 179-185, 2016
302016
Combined experimental and theoretical study of poly (aniline-co-pyrrole) oligomer
M Kamran, H Ullah, AS Anwar-ul-Haq, S Bilal, AA Tahir, K Ayub
Polymer 72, 30-39, 2015
302015
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Articles 1–20