Vivek Kumar Yadav
Vivek Kumar Yadav
Assistant Professor of Chemistry, University of Allahabad (UoA), India
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Recent advances in the carrier mobility of two-dimensional materials: A theoretical perspective
SH Mir, VK Yadav, JK Singh
ACS Omega 5 (24), 14203-14211, 2020
Theory of anomalous diffusion impedance of realistic fractal electrode
R Kant, R Kumar, VK Yadav
The Journal of Physical Chemistry C 112 (11), 4019-4023, 2008
A first principles simulation study of vibrational spectral diffusion and hydrogen bond fluctuations in aqueous solution of N-methylacetamide
VK Yadav, A Chandra
Journal of Physical Chemistry B 119 (30), 9858–9867, 2015
Boron-carbon-nitride sheet as a novel surface for biological applications: insights from density functional theory
SH Mir, VK Yadav, JK Singh
ACS Omega 4 (2), 3732-3738, 2019
A first-principles theoretical study of hydrogen-bond dynamics and vibrational spectral diffusion in aqueous ionic solution: Water in the hydration shell of a fluoride ion
JR Choudhuri, VK Yadav, A Karmakar, BS Mallik, A Chandra
Pure and Applied Chemistry 85 (1), 27-40, 2012
Fe3O4-Functionalized Boron Nitride Nanosheets as Novel Adsorbents for Removal of Arsenic (III) from Contaminated Water
RS Bangari, VK Yadav, JK Singh, N Sinha
ACS Omega 5 (18), 10301-10314, 2020
Tunable two-dimensional interfacial coupling in molecular heterostructures
B Xu, H Chakraborty, VK Yadav, Z Zhang, ML Klein, S Ren
Nature communications 8 (1), 312, 2017
A computational study of structural, electronic and carrier mobility of boron and phosphorus/nitrogen co-doped graphene
VK Yadav, SH Mir, JK Singh
Physica B: Condensed Matter 571, 291-295, 2019
A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells
A Karmakar, JR Choudhuri, VK Yadav, BS Mallik, A Chandra
Chemical Physics 412, 13-21, 2013
Phonons and Thermal Conducting Properties of Borocarbonitride (BCN) Nanosheets
H Chakraborty, S Mogurampelly, VK Yadav, UV Waghmare, ML Klein
Nanoscale 10, 22148-22154, 2018
Density functional theory study of aspirin adsorption on BCN sheets and their hydrogen evolution reaction activity: a comparative study with graphene and hexagonal boron nitride
VK Yadav, SH Mir, JK Singh
ChemPhysChem 20, 687-694, 2019
A first principles molecular dynamics study of vibrational spectral diffusion and hydrogen bond dynamics in liquid methanol
VK Yadav, A Karmakar, JR Choudhuri, A Chandra
Chemical Physics 408, 36-42, 2012
Novel anti-tubulin agents from plant and marine origins: insight from a molecular modeling and dynamics study
U Yadava, VK Yadav, RK Yadav
RSC advances 7 (26), 15917-15925, 2017
Dynamics of hydrogen bonds and vibrational spectral diffusion in liquid methanol from first principles simulations with dispersion corrected density functional
V Kumar Yadav, A Chandra
Chemical Physics 415, 1-7, 2013
Defect-enriched tunability of electronic and charge-carrier transport characteristics of 2D borocarbonitride (BCN) monolayers from ab initio calculations
VK Yadav, H Chakraborty, ML Klein, UV Waghmare, CNR Rao
Nanoscale 11 (41), 19398-19407, 2019
Dynamics of supercritical methanol of varying density from first principles simulations: Hydrogen bond fluctuations, vibrational spectral diffusion, and orientational relaxation
VK Yadav, A Chandra
The Journal of Chemical Physics 138 (22), 2013
Bioactive products from singlet oxygen photooxygenation of cannabinoids
AG Osman, KM Elokely, VK Yadav, P Carvalho, M Radwan, D Slade, ...
European Journal of Medicinal Chemistry 143, 983-996, 2018
Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics
VK Yadav, ML Klein
Physical Chemistry Chemical Physics 19 (20), 12868-12875, 2017
A Simple Molecular Design for Tunable Two-Dimensional Imine Covalent Organic Frameworks for Optoelectronic Applications
VK Yadav, S Mir, V Mishra, TG Gopakumar, JK Singh
Physical Chemistry Chemical Physics 22, 21360-21368, 2020
Formaldehyde-mediated spectroscopic properties of heavy water from first principles simulation
VK Yadav
Computational and Theoretical Chemistry 1122, 9-15, 2017
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