top of page
32.
Efficient CO2 capture and activation on novel two-dimensional transition metal borides;
Showkat H. Mir, Vivek K. Yadav, and Jayant K. Singh
ACS Applied Materials and Interfaces, 14(26), 29703-29710 (2022)
31.
Computational insights into the agonist activity of Cannabinoid receptor type-2 ligands using molecular dynamics simulation;
Vivek K. Yadav
Current Science, 122 (2), 167-177 (2022)
30.
A Simple Molecular Design for Tunable Two-Dimensional Imine Covalent Organic Frameworks for Optoelectronic Applications;
Vivek K. Yadav, Showkat H. Mir, Vipin Mishra, Thiruvancheril G. Gopakumar, and Jayant K. Singh
Physical Chemistry Chemical Physics, 22, 21360-21368 (2020)
29.
Recent advances in the carrier mobility of two-dimensional materials: a theoretical perspective;
Showkat H. Mir, Vivek K. Yadav, and Jayant K. Singh
ACS Omega, 5 (24), 14203-14211 (2020)
28.
Electronic properties and superior CO2 capture selectivity of metal nitride (XN) and phosphide (XP) (X = Al, Ga and In) sheets;
Vivek K. Yadav, Showkat H. Mir, and Jayant K. Singh
Applied Surface Science, 527, 146445 (2020)
27.
Fe3O4 -Functionalized Boron Nitride Nanosheets as Novel Adsorbents for Removal of Arsenic(III) from Contaminated Water;
Raghubeer Singh Bangari, Vivek K. Yadav, Jayant K. Singh, and Niraj Sinha
ACS Omega, 5(18), 10301-10314 (2020)
26.
Revealing the Limits of Intermolecular Interactions: Molecular Rings of Ferrocene Derivatives on Graphite Surface;
Prithwidip Saha, Vivek K. Yadav, Vinithra Gurunarayanan, Ramesh Ramapanicker, Jayant K. Singh, and Thiruvancheril G. Gopakumar
The Journal of Physical Chemistry Letters , 11, 297-302 (2020)
25.
Unraveling The Stacking Effect and Stability in Nanocrystalline Antimony Through DFT;
Showkat H. Mir, Vivek K. Yadav, and Jayant K. Singh
Journal of Physics and Chemistry of Solids, 136, 109156 (2020)
24.
Defect-enriched tunability of electronic and charge-carrier transport characteristics of 2D Borocarbonitride (BCN) monolayers from ab initio calculations;
Vivek K. Yadav, Himanshu Chakraborty, Michael L. Klein, Umesh V. Waghmare, and C.N.R. Rao
Nanoscale, 11, 19398-19407 (2019)
23.
Electronic Structure of a Semi-conducting Imine-Covalent Organic
Framework;
Vipin Mishra, Vivek K. Yadav, Jayant K. Singh and Thiruvancheril G. Gopakumar
Chemistry - An Asian Journal, 14, 1-7 (2019)
22.
A Computational Study of Structural, Electronic and Carrier Mobility of Boron and Phosphorus/Nitrogen Co-doped Graphene;
Vivek K. Yadav, Showkat H. Mir, and Jayant K. Singh
Physica B: Condensed Matter, 571, 291-295 (2019)
21.
Understanding the Adsorption Energetics of Growth Polymorphs of
Ferrocene Derivatives: Microscopic Thermal Desorption Analysis;
Prithwidip Saha, Vivek K. Yadav, Vinithra Gurunarayanan, Ramesh Ramapanicker,
Jayant K. Singh, and Thiruvancheril G. Gopakumar
Journal of Physical Chemistry C, 123, 18488-18494 (2019)
20.
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;
Vivek K. Yadav, Showkat H. Mir, and Jayant K. Singh
Chem. Phys. Chem., 20, 687-694 (2019)
Hot Article: "Water Splitting"
19.
Boron-carbon-nitride sheet as a novel surface for biological applications: insights from density functional theory;
Showkat H. Mir, Vivek K. Yadav, and Jayant K. Singh
ACS Omega, 4, 3732-3738 (2019)
18.
Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets;
Himanshu Chakraborty, Santosh Mogurampelly, Vivek K. Yadav, Umesh V. Waghmare, and Michael L. Klein
Nanoscale, 10, 22148-22154 (2018)
17.
Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of formaldehyde: A first-principles molecular dynamics study;
Vivek K. Yadav
Theoretical Chemistry Accounts, 137(10), 129 (2018)
16.
Vibrational spectral diffusion in supercritical deuterated ammonia from first principles simulations: Roles of hydrogen bonds, free ND modes and inertial rotation of ammonia molecules;
Vivek K. Yadav
Journal of Molecular Liquids, 269, 896-904 (2018)
15.
Dynamics of Vibrational Frequency Fluctuations in Deuterated Liquid Ammonia: Roles of Fluctuating Hydrogen Bonds and Free ND Modes;
Vivek K. Yadav, and Amalendu Chandra
Molecular Simulations, 44(15) , 1210-1219 (2018)
14.
Bioactive products from singlet oxygen photooxygenation of cannabinoids;
Ahmed Galal, Khaled M. Elokely, Vivek K. Yadav, Mohamed Radwan, Waseem Gul, Shabana Khan, Olivia R. Dale, Afeef S. Husni, Michael L. Klein, Stephen J. Cutler, P. Carvalho, Samir A. Ross, and Mahmoud A. ElSohly
European Journal of Medicinal Chemistry, 143, 983-996 (2018)
13.
Formaldehyde-mediated spectroscopic properties of heavy water from first principle simulations;
Vivek K. Yadav
Comp. Theo. Chem., 1122, 9-15 (2017)
12.
Tunable two-dimensional interfacial coupling in molecular heterostructures;
Beibei Xu, Himanshu Chakraborty, Vivek K. Yadav, Zhuolei Zhang, Michael L. Klein, and Shenqiang Ren
Nature Communications, 8(1), 312 (2017)
(Nanowerk News Spotlight: http://www.nanowerk.com/spotlight/spotid=47811.php)
11.
Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics;
Vivek K. Yadav, and Michael L. Klein
Phys. Chem. Chem. Phys.,19 ,12868-12875 (2017)
10.
Novel anti-tubulin agents from plant and marine origins: insight from molecular modeling and dynamics study;
Umesh Yadava, Vivek K. Yadav, and R. K. Yadav
RSC Advances, 7 ,15917-15925 (2017)
9.
A first principles simulation study of vibrational spectral diffusion and hydrogen bond fluctuations in aqueous solution of N-methylacetamide;
Vivek K. Yadav, and Amalendu Chandra
Journal of Physical Chemistry B,119(30),9858-9867 (2015)
8.
Methanol in its normal liquid and supercritical states: Changes of polarity and hydrogen bonding from first principles simulations;
Vivek K. Yadav, and Amalendu Chandra
SMC Bulletin,4(2),15-18 (2013)
7.
Dynamics of supercritical methanol of varying density from first principles simulations: Hydrogen bond fluctuations, vibrational spectral diffusion and orientational relaxation;
Vivek K. Yadav, and Amalendu Chandra
Journal of Chemical Physics,138, 224501 (2013)
6.
Frequency dependence of the reorientational motion of OD bonds of deuterated methanol in liquid phase: A first principles molecular dynamics study;
Vivek K. Yadav, and Amalendu Chandra
Journal of Molecular Liquids, 182, 43-47 (2013)
5.
Dynamics of hydrogen bonds and vibrational spectral diffusion in liquid methanol from first principles simulations with dispersion corrected density functional;
Vivek K. Yadav, and Amalendu Chandra
Chemical Physics, 415, 1-7 (2013)
4.
A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells;
Anwesa Karmakar, Jyoti Roy Choudhuri, Vivek K. Yadav, Bhabani S. Mallik and Amalendu Chandra
Chemical Physics, 412, 13-21 (2013)
3.
A first principles of theoretical study of vibrational spectral diffusion and hydrogen bond dynamics in aqueous ionic solution: D2O in hydration shell of fluoride ion;
Jyoti Roy Choudhuri, Vivek K. Yadav, Anwesa Karmakar, Bhabani S. Mallik and Amalendu Chandra
Pure and Applied Chemistry, 85, 27-40 (2013)
2.
Vibrational spectral diffusion and hydrogen bond dynamics in liquid methanol: an ab initio molecular dynamics study;
Vivek K. Yadav, Anwesa Karmakar, JyotiRoy Choudhuri and Amalendu Chandra
Chemical Physics, 408, 36-42 (2012)
1.
Theory of anomalous diffusion impedance of realistic fractal electrodes;
Rama Kant, R. Kumar and Vivek K. Yadav
Journal of Physical Chemistry C (letters), 112, 4019-4023 (2008)
bottom of page