Experience and Research Interest:
Theoretical & Computational Chemical and Material Science
Electronic Structure Calculations using Density Functional Theory (DFT) and conventional ab initio methods
Quantum Mechanics & Ab Initio Molecular Dynamics
Density Functional Theory (DFT) including Conceptual-DFT, Time-Dependent DFT (TD-DFT), and Broken-Symmetry
DFT
Quantum Theory of Atoms in Molecules (QTAIM) for molecular structure characterization
Ab Initio Adiabatic and Diabatic Global Potential Energy Surface (PES) Generation
Application of Beyond Born-Oppenheimer Theory (BBO) in Quantum Scattering Processes
Bonding & Non-Bonding Interaction Analysis
Implicit & Explicit Solvation Models
Aromaticity Analysis and electronic delocalization studies
Molecular Modeling & Materials Design
Design of Molecular, Cluster, 2D and 3D Catalytic Materials and their Chemical Reactivity Descriptors
Local and Global Minima Search for structure optimization
Design and Development of Novel Nanomaterials for catalysis and sensing applications
Design and Development of van der Waals and Non-van der Waals Complexes, including topological aspects
Renewable Energy Materials, including energy and hydrogen storage applications
Mechanically Interlocked Compounds & Molecular Machines
Catalysis & Reaction Mechanisms
Catalysis (heterogeneous and homogeneous) in gas, liquid, and solid phases
Electrocatalysis for energy applications
Reaction Mechanism Analysis including thermodynamics and kinetics
Rare Gas Chemistry & Ultracold Reactions
Polymers & Drug Discovery
Molecular Dynamics and Interactions on the formation of polymers
Design of Polymers and their Mechanistic Approaches
Polymerization Mechanisms & Material Performance Optimization
Quantitative Structure-Activity Relationship (QSAR) & Chemical Informatics
QSAR, QSPR, and QSTR-Based Studies for biological activity and toxicity prediction
Postdoctoral Research
Worked on Polymer Crystallization, Reaction mechanism for polymer materials design, catalysis reaction mechanism, Electrochemical cell reactions, Reduction of CO2 into valuable products, Electronic structure calculations (Open and Closed Shell), DFT, BS-DFT, TDDFT and Conceptual DFT, Ground and Excited-state calculation, Spin Cross Over (SCO), ab initio technique, Quantum Molecular Dynamics like Atom-centered Density Matrix Propagation (ADMP) and Born Oppenheimer Molecular Dynamics (BOMD) methods, Nonlinear optical property, Light-induced excited-spin-state trapping (LIESST) calculation.
Designated to work on quantum chemistry, quantum molecular dynamics, Time-dependent DFT for spectral study, the study of the chemical bonding natures, chemical reactivity using atoms in molecule, ultracold reactions channel,
Thermodynamics and kinetics stability check, quantum mechanics and DFT, Electrochemical cell or redox reactions, macromolecular interactions, QSAR based toxicity analysis and drug design.
Contributed significantly on Time-dependent excited state spin coupling and natural transition orbital analysis using PySOC code during first Research Associate position at the S.N. Bose National Centre for Basic Sciences.
Investigated the light-induced excited-spin-state trapping (LIESST) and spin cross-over (SCO) during the first postdoc at the Indian Institute of Technology Bombay.
Played a significant role in developing reactive force fields, quantum calculations, and other theoretical developments, including method/code development, polymerization mechanisms.
Worked on catalysis and cheap catalyst design, redox reaction study, oxygen and hydrogen evolution reaction (OER and HER) and fuel cell, water splitting employing quantum mechanics, as well as other theoretical developments, including polymerization, novel reaction mechanisms, rotaxane property study, cubane chemistry and materials design.
Ab initio adiabatic potential energy surfaces and conical intersections; quasi-classical trajectory calculations on two-state PES with nonadiabatic coupling as friction; single- and multi-state chemical reaction dynamics in Jacobi and hyperspherical coordinates; and application of Beyond Born–Oppenheimer theory in spectroscopy and scattering processes.
Non-covalent interaction studies for energetic crystals and at interfaces of polymeric composites. Relate as to how electron localization and delocalization indices change under initiation of chemical reactions.
Doctoral Research
Explored the electronic structure calculation of interesting molecular systems employing DFT, including noble gas employed insertion, non-insertion, and inclusion compounds, noble-metal catalyst design, insights of ES-click polymerization reactions, chemisorption and physisorption of hydrogen on unprecedented molecular systems and clusters, and micro hydration behavior of novel inorganic clusters. Search of novel mechanismsfor thermodynamically feasible but kinetically protected reaction channels. Utilized conceptual density functional theory and its allied reactivity descriptors for the semi-quantitative study of molecular reactivity, Delved into weak non-covalent interaction indices.
Monitored the stability and metastability of molecular systems, clusters, and bonding and non-bonding interactions (weak and strong).
Investigated the theoretical findings and clarified experiment observations using the density functional theory-based simulations.
Concentrated on examining the structure, stability, reactivity, and pertinent bonding situation in chemical systems involving weak interactions, including different non-reactive species consisting of noble gases (Ng), coinage metals (socalled noble metals: Cu, Ag, and Au), and molecular hydrogen.
Examined the global minimum structure and energy search using particle swarm optimization and firefly algorithms.
Employed Quantitative Structure-Toxicity Relationship Models based on Hydrophobicity and Electrophilicity (Ecotoxicological QSARs).