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Vivek Kumar Yadav, PhD, IIT Kanpur - Publications

Affiliations: 
2022- Computational Chemistry University of Allahabad, Prayagraj 
Area:
Computational Material Science
Website:
https://vivekchem.wixsite.com/mysite
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29 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Mir SH, Yadav VK, Singh JK. Efficient CO Capture and Activation on Novel Two-Dimensional Transition Metal Borides. Acs Applied Materials & Interfaces. PMID 35739647 DOI: 10.1021/acsami.2c02469  0.479
2020 Yadav VK, Mir SH, Mishra V, Gopakumar TG, Singh JK. A simple molecular design for tunable two-dimensional imine covalent organic frameworks for optoelectronic applications. Physical Chemistry Chemical Physics : Pccp. PMID 32940303 DOI: 10.1039/D0Cp02961K  0.541
2020 Mir SH, Yadav VK, Singh JK. Recent Advances in the Carrier Mobility of Two-Dimensional Materials: A Theoretical Perspective. Acs Omega. 5: 14203-14211. PMID 32596556 DOI: 10.1021/acsomega.0c01676  0.444
2020 Bangari RS, Yadav VK, Singh JK, Sinha N. FeO-Functionalized Boron Nitride Nanosheets as Novel Adsorbents for Removal of Arsenic(III) from Contaminated Water. Acs Omega. 5: 10301-10314. PMID 32426587 DOI: 10.1021/acsomega.9b04295  0.471
2020 Mir SH, Yadav VK, Singh JK. Unraveling the stacking effect and stability in nanocrystalline antimony through DFT Journal of Physics and Chemistry of Solids. 136: 109156. DOI: 10.1016/J.Jpcs.2019.109156  0.551
2020 Yadav VK, Mir SH, Singh JK. Electronic properties and superior CO2 capture selectivity of metal nitride (XN) and phosphide (XP) (X = Al, Ga and In) sheets Applied Surface Science. 527: 146445. DOI: 10.1016/J.Apsusc.2020.146445  0.524
2019 Saha P, Yadav VK, Gurunarayanan V, Ramapanicker R, Singh JK, Gopakumar TG. Revealing the Limits of Intermolecular Interactions: Molecular Rings of Ferrocene Derivatives on Graphite Surface. The Journal of Physical Chemistry Letters. 297-302. PMID 31842542 DOI: 10.1021/Acs.Jpclett.9B03357  0.522
2019 Mir SH, Yadav VK, Singh JK. Boron-Carbon-Nitride Sheet as a Novel Surface for Biological Applications: Insights from Density Functional Theory. Acs Omega. 4: 3732-3738. PMID 31459586 DOI: 10.1021/acsomega.8b03454  0.485
2019 Yadav VK, Chakraborty H, Klein ML, Waghmare UV, Rao CNR. Defect-enriched tunability of electronic and charge-carrier transport characteristics of 2D borocarbonitride (BCN) monolayers from ab initio calculations. Nanoscale. PMID 31380534 DOI: 10.1039/C9Nr04096J  0.49
2019 Mishra V, Yadav VK, Singh JK, Gopakumar TG. Electronic Structure of a Semi-conducting Imine-Covalent Organic Framework. Chemistry, An Asian Journal. PMID 31310046 DOI: 10.1002/Asia.201900586  0.547
2019 Yadav VK, Mir SH, Singh JK. 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. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 30623536 DOI: 10.1002/Cphc.201801173  0.563
2019 Saha P, Yadav VK, Gurunarayanan V, Ramapanicker R, Singh JK, Gopakumar TG. Understanding the Adsorption Energetics of Growth Polymorphs of Ferrocene Derivatives: Microscopic Thermal Desorption Analysis The Journal of Physical Chemistry C. 123: 18488-18494. DOI: 10.1021/Acs.Jpcc.9B05557  0.501
2019 Yadav VK, Mir SH, Singh JK. A computational study of structural, electronic and carrier mobility of boron and phosphorus/nitrogen co-doped graphene Physica B-Condensed Matter. 571: 291-295. DOI: 10.1016/J.Physb.2019.07.017  0.553
2018 Chakraborty H, Mogurampelly S, Yadav VK, Waghmare UV, Klein ML. Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets. Nanoscale. PMID 30357208 DOI: 10.1039/C8Nr07373B  0.671
2018 Galal Osman A, Elokely KM, Yadav VK, Carvalho P, Radwan M, Slade D, Gul W, Khan S, Dale OR, Husni AS, Klein ML, Cutler SJ, Ross SA, ElSohly MA. Bioactive products from singlet oxygen photooxygenation of cannabinoids. European Journal of Medicinal Chemistry. 143: 983-996. PMID 29232588 DOI: 10.1016/J.Ejmech.2017.11.043  0.357
2018 Yadav VK, Chandra A. Dynamics of vibrational frequency fluctuations in deuterated liquid ammonia: roles of fluctuating hydrogen bonds and free ND modes Molecular Simulation. 44: 1210-1219. DOI: 10.1080/08927022.2018.1475739  0.601
2018 Yadav VK. Vibrational spectral diffusion in supercritical deuterated ammonia from first principles simulations: Roles of hydrogen bonds, free ND modes and inertial rotation of ammonia molecules Journal of Molecular Liquids. 269: 896-904. DOI: 10.1016/J.Molliq.2018.08.089  0.475
2017 Xu B, Chakraborty H, Yadav VK, Zhang Z, Klein ML, Ren S. Author Correction: Tunable two-dimensional interfacial coupling in molecular heterostructures. Nature Communications. 8: 1699. PMID 29150607 DOI: 10.1038/S41467-017-01767-Y  0.371
2017 Xu B, Chakraborty H, Yadav VK, Zhang Z, Klein ML, Ren S. Tunable two-dimensional interfacial coupling in molecular heterostructures. Nature Communications. 8: 312. PMID 28827651 DOI: 10.1038/S41467-017-00390-1  0.447
2017 Yadav VK, Klein ML. Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 28470307 DOI: 10.1039/C7Cp00690J  0.579
2017 Yadava U, Yadav VK, Yadav RK. Novel anti-tubulin agents from plant and marine origins: insight from a molecular modeling and dynamics study Rsc Advances. 7: 15917-15925. DOI: 10.1039/C7Ra00370F  0.316
2017 Yadav VK. Formaldehyde-mediated spectroscopic properties of heavy water from first principles simulation Computational and Theoretical Chemistry. 1122: 9-15. DOI: 10.1016/J.Comptc.2017.10.009  0.463
2015 Yadav VK, Chandra A. First-Principles Simulation Study of Vibrational Spectral Diffusion and Hydrogen Bond Fluctuations in Aqueous Solution of N-Methylacetamide. The Journal of Physical Chemistry. B. 119: 9858-67. PMID 26191969 DOI: 10.1021/Acs.Jpcb.5B03836  0.634
2015 Yadav VK, MacDermaid C, Fiorin G, Klein ML. Concentration Effect on the Hydrogen-Bond Strength between Small Molecules at the Oil/Water Interface: Application to Coarse-Grained Model Development Biophysical Journal. 108: 243a. DOI: 10.1016/J.Bpj.2014.11.1349  0.454
2013 Yadav VK, Chandra A. Dynamics of supercritical methanol of varying density from first principles simulations: hydrogen bond fluctuations, vibrational spectral diffusion, and orientational relaxation. The Journal of Chemical Physics. 138: 224501. PMID 23781799 DOI: 10.1063/1.4808034  0.633
2013 Yadav VK, Chandra A. Frequency dependence of the reorientational motion of OD bonds of deuterated methanol in liquid phase: A first principles molecular dynamics study Journal of Molecular Liquids. 182: 43-47. DOI: 10.1016/J.Molliq.2013.03.007  0.609
2013 Karmakar A, Choudhuri JR, Yadav VK, Mallik BS, Chandra A. A first principles simulation study of vibrational spectral diffusion in aqueous NaBr solutions: Dynamics of water in ion hydration shells Chemical Physics. 412: 13-21. DOI: 10.1016/J.Chemphys.2012.11.007  0.712
2012 Choudhuri JR, Yadav VK, Karmakar A, Mallik BS, Chandra A. 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 Pure and Applied Chemistry. 85: 27-40. DOI: 10.1351/Pac-Con-12-05-09  0.709
2012 Yadav VK, Karmakar A, Choudhuri JR, Chandra A. A first principles molecular dynamics study of vibrational spectral diffusion and hydrogen bond dynamics in liquid methanol Chemical Physics. 408: 36-42. DOI: 10.1016/J.Chemphys.2012.09.006  0.612
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