Computational
  Materials
Science

I am Dr Vivek Kumar Yadav, currently holding the Assistant Professor of Chemistry position at the University of Allahabad (UoA) since August 2022. Before joining UoA, I served as an Assistant Professor at the School of Advanced Sciences & Languages at VIT Bhopal University, India. My academic journey includes obtaining my PhD under the guidance of Prof. Amalendu Chandra at the Department of Chemistry, Indian Institute of Technology Kanpur, India, which I successfully defended in October 2013. Preceding my PhD, I pursued an M. Phil. in theoretical electrochemistry under the mentorship of Prof. Rama Kant at the Department of Chemistry, University of Delhi, during 2005-2006.
After completing my PhD, I ventured to the USA as a Post Doctoral Fellow, collaborating with Prof. Michael L. Klein at ICMS, Department of Chemistry, Temple University, Philadelphia, PA, from February 2014 to January 2018. Subsequently, I worked as a Senior Project Scientist alongside Prof. Jayant K. Singh at the Department of Chemical Engineering, IIT Kanpur, Kanpur, from January 2018 to September 2019. Before joining VIT Bhopal, I held the SERB National Postdoctoral Fellow position in the Department of Chemistry, IIT BHU, until July 2021.
My primary research focus is "Computer Simulation of Liquids and Materials." My investigations revolve around the dynamic behaviour of both aqueous and nonaqueous solutions through ab initio molecular dynamics. This entails the study of diffusion, rotation, fluctuations in hydrogen bonds, vibrational spectral diffusion, and vibrational relaxation under various conditions, including normal and supercritical states.
In addition, my ongoing research encompasses the theoretical exploration of two-dimensional van der Waals (vdW) heterostructures, which are of great interest for future nanoelectronics due to their distinctive interlayer coupling, electrical, and optical properties.
Another area of my research involves molecular docking and simulation of synthetic drugs and endogenous cannabinoid ligands in Cannabinoid (CB) receptors. These receptors are pivotal in numerous physiological processes, including pain transmission, immune response, and neurodegenerative conditions.
Furthermore, I am delving into the molecular arrangement that leads to two-dimensional (2D) materials on substrates. This holds promise for various applications, such as electronics, magnetism, and photonics. My current focus is on Density Functional Theory (DFT) calculations for Two Dimensional Molecular Films, particularly Covalent Organic Frameworks (COFs), to explore their potential for electronic applications.