Dr. Vivek Kumar Yadav
Dr. Vivek Kumar Yadav
Assistant Professor of Chemistry, VIT Bhopal University, India
Verified email at vitbhopal.ac.in - Homepage
Title
Cited by
Cited by
Year
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
472008
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
292015
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
252012
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
182013
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
172013
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
162012
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
132019
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
132013
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
102020
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
102017
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
92017
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
92017
Phonons and Thermal Conducting Properties of Borocarbonitride (BCN) Nanosheets
H Chakraborty, S Mogurampelly, VK Yadav, UV Waghmare, ML Klein
Nanoscale 10, 22148-22154, 2018
82018
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
72019
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
72019
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
62019
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
62018
Formaldehyde-mediated spectroscopic properties of heavy water from first principles simulation
VK Yadav
Computational and Theoretical Chemistry 1122, 9-15, 2017
52017
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
42020
Understanding the Adsorption Energetics of Growth Polymorphs of Ferrocene Derivatives: Microscopic Thermal Desorption Analysis
P Saha, VK Yadav, V Gurunarayanan, R Ramapanicker, JK Singh, ...
The Journal of Physical Chemistry C 123, 18488-18494, 2019
42019
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Articles 1–20