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One of the key aspects of the recent quest for sustainable and renewable energy resources, is understanding photo-chemical processes. Plants by the virtue of evolutionary process over millions of years have optimized the harvesting of solar energy by the process we all know as photo-synthesis. The harvested solar energy is utilized in splitting H2O and reducing CO2. Motivated by nature’s ingenuity, photochemical processes can be studied to learn how to better harvest solar energy and to effectuate reactions like C-H activation, water-splitting and CO2 reduction, under ambient condition, which have implications in renewable and sustainable energy. Dr. Banerjee is interested in quantum chemical simulation of these photo-physical, photo-chemical and photo-induced molecular transformations. We also aim to use that understanding to motivate design of more efficient photo-catalyst and solar-energy harvesting reagents.
Currently we have also ventured towards understanding the fundamental molecular interactions at play inside modern rechargable batteries from a quantum mechanical persepctive.
Some the specfic current research projects are:
Quantum simulations of Excited-state dynamics of the photo-physical/chemical processes.
Mechanistic investigation of photo-induced molecular transformations
Predicting spectroscopic signature for the photo-physical and photo-chemical processes.
Quantum simulations of Excited-state dynamics :
Light-driven molecular transformations play a central role in photocatalysis, solar energy conversion, and photochemical bond activation. In our group, we focus on developing a molecular-level understanding of photo-initiated chemical reactivity, with particular emphasis on non-adiabatic excited-state dynamics. We employ a combination of high-level quantum chemical methods and non-adiabatic molecular dynamics simulations to model ultra-fast excited-state processes with predictive accuracy. These include multi-reference wavefunction based theories, time-dependent density functional theory, surface-hopping and related mixed quantum–classical dynamics schemes. Particular emphasis is placed on accurately describing light-induced bond activation, charge- and energy-transfer processes, and photochemical reaction branching.
Predicting spectroscopic signatures :
Modern X-ray spectroscopic techniques offer a qualitatively different and powerful perspective to molecular transformations by directly probing electronic structure and being element specific. In our group, we develop, simulate, apply and interpret X-ray spectroscopic signatures, including X-ray absorption (XAS), X-ray emission (XES), photoemission (PES/XPS), and resonant inelastic X-ray scattering (RIXS). These techniques provide local, chemically selective information and enable direct insight into bonding, oxidation states, and orbital character. A central goal of our work is to establish quantitative connections between electronic structure and experimentally observed spectra. By combining accurate electronic structure theory with spectroscopic modeling, we capture key effects such as orbital relaxation, many-body interactions, and dynamical changes in electronic structure. In particular, XAS and RIXS offer unique access to the evolution of orbitals along reaction coordinates, enabling orbital-level mapping of chemical transformations.
Mechanistic investigation of molecular transformation:
In our research group we study ground-state reaction mechanisms to develop a detailed, atomistic understanding of catalytic reactions by combining quantum chemical methods with molecular dynamics. Beyond static pictures, we place strong emphasis on the dynamical aspects of chemical reactions, capturing how nuclear motion, electronic structure, and environmental effects collectively shape reactivity. A central focus of our work is the treatment of chemically challenging systems where standard density functional theory is insufficient, and application multi-reference quantum chemical methods are essential. We also explore direct ab initio molecular dynamics and related dynamical techniques to uncover reaction pathways that may not be apparent from traditional static approaches. By integrating advanced electronic structure methods with dynamical sampling, our work reveals alternative mechanisms and provides deeper insight into molecular reactivity and catalysis.
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