Department of Chemistry IITM

Biography

Hails from the city of Kota in the state of Rajasthan. Solves challenging problems in the field of Computational Chemistry.

Education

M. Sc from Sri Sathya Sai Institute of Higher Learning, Prasanthi Nilayam Campus
B. Sc (Hons.) from Sri Sathya Sai Institute of Higher Learning, Brindavan Campus

Research Interests

Understanding the complex chemistry inherent in the reaction of stable molecules with atmospheric relevant radical species (OH radicals, Cl atoms, Criegee intermediates, XO radicals and phenyl radicals) using a variety of Density Functional Theory (DFT) and ab initio methods in conjunction with typical Poples’ basis sets.
To evaluate the kinetic and thermodynamic parameters for the tropospheric important reactions using Conventional Transition State Theory (CTST), Variational Transition State Theory (VTST), and Rice-Ramsperger-Kassel-Marcus (RRKM) methodologies over a wide range of temperatures and pressures.
To relate the tropospheric and stratospheric fate of the emitted organics in terms of residence times, Radiative Efficiencies (REs), Global Warming Potentials (GWPs), and Photochemical Ozone Creation Potentials (POCPs).

Representative Publications

A dual-level direct dynamics for the reaction of CF₂=CHCF₃ (HFC-1225zc) and CF₂=CHCF₂CF₃ (HFC-1327cz) towards OH radicals, ChemistrySelect, 4 (2019) 4827-4838.

A theoretical insight on the kinetics for the reaction of (E)-/(Z)-CHF=CF(CF₂)_x=1,2CF₃ with OH radicals under tropospheric conditions, J. Fluor. Chem. 222-223 (2019) 31-45.

Cl atom and OH radical initiated kinetic and mechanistic study of propyl butanoate under tropospheric conditions, J. Phys. Chem. A, 123 (2019) 10976-10989.

Reaction kinetics of CH₂OO with 1,3-butadiene: Mechanistic investigation with RRKM calculations, Chem. Phys. Lett., (just accepted).

Honors and Rewards

"Best Academic performer in the final year (2013) of B.Sc.(Hons.) Cleared GATE-2015"

PARTH GUPTA

CY15D037

Guide

DR. RAJAKUMAR BALLA