Dr. Vivek Kumar Yadav
Dr. Vivek Kumar Yadav
SERB National Post Doctoral Fellow, IIT BHU, Varanasi, India
Verified email at iitk.ac.in - Homepage
Cited by
Cited by
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
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
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
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
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
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), 224501, 2013
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
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 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
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
Tunable two-dimensional interfacial coupling in molecular heterostructures
B Xu, H Chakraborty, VK Yadav, Z Zhang, ML Klein, S Ren
Nature communications 8 (1), 1-11, 2017
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
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
Phonons and Thermal Conducting Properties of Borocarbonitride (BCN) Nanosheets
H Chakraborty, S Mogurampelly, VK Yadav, UV Waghmare, ML Klein
Nanoscale 10, 22148-22154, 2018
Formaldehyde-mediated spectroscopic properties of heavy water from first principles simulation
VK Yadav
Computational and Theoretical Chemistry 1122, 9-15, 2017
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
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
Unraveling the stacking effect and stability in nanocrystalline antimony through DFT
SH Mir, VK Yadav, JK Singh
Journal of Physics and Chemistry of Solids 136, 109156, 2020
Electronic Structure of a Semiconducting Imine‐Covalent Organic Framework
V Mishra, VK Yadav, JK Singh, TG Gopakumar
Chemistry–An Asian Journal 14 (24), 4645-4650, 2019
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