Alladi Ramakrishnan Hall

First principle simulations of liquids and 2D materials using High Performance Computing

Vivek Kumar Yadav

IIT Kanpur

My central area of research is "Ab initio molecular dynamics of liquids and materials" where I worked on dynamical behavior of aqueous and nonaqueous solutions, such as diffusion, rotation, hydrogen bond fluctuations, vibrational spectral diffusion and vibrational relaxation under normal and supercritical conditions using High Performance Computing [1]. My current research also includes the theoretical investigation of two-dimensional van der Waals (vdW) heterostructures that are of considerable interest for next-generation nanoelectronics because of their unique interlayer coupling, electrical and optical properties. The molecular organization leading to two-dimensional (2D) materials on substrates offers an attractive route for many applications including electronic, magnetic, photonic applications. However, fundamental understanding of modulation of the functional group of the molecules leading to a desired structure having suitable properties is still lacking [2]. Electronic and structural properties can be tuned by the introduction of defects to achieve the desirable electrocatalytic activity. In present work, using ab initio calculations the structural, dynamical, and electronic properties of 2D borocarbonitride (h-BCN) sheets have been investigated, highlighting how anti-site defects in B and N doped graphene significantly influence the bandgap, and thereby open up new avenues to tune the chemical behaviour of the 2D sheets [3]. The molecular docking and molecular simulation of synthetic drugs and endogenous cannabinoids ligands in the Cannabinoids (CB) receptors is another working topic of my current research. These CB receptors play vital roles in various physiological events like pain transmission, immune and neurodegenerative conditions [4].

References:
1) Vivek K. Yadav, & Amalendu Chandra. (Journal of Chemical Physics 2013; Journal of Physical Chemistry B 2015)
2) Beibei Xu, Himanshu Chakraborty, Vivek K. Yadav, Zhuolei Zhang, Michael L. Klein, & Shenqiang Ren. (Nature Communications 2017)
3) Vivek K. Yadav, Himanshu Chakraborty, Michael L. Klein, Umesh V. Waghmare, & C.N.R. Rao. (Nanoscale 2019); Vivek K. Yadav, Showkat H. Mir, and Jayant K. Singh. (Chem. Phys. Chem. 2019)
4) Ahmed Galal, Khaled M. Elokely, Vivek K. Yadav, et al. (European Journal of Medicinal Chemistry 2018)