Assistant Professor
Department of Chemical Sciences
📍 5F11/AB1
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Research Area
Quantum Chemistry
Research Interests
Our research focuses on theoretical development, computational implementation and applications of electronic structure methods for description of electron-correlation effects in atoms and molecules. We are specifically interested in open-shell electronic structures involving multiple unpaired electrons which occur in many chemical phenomena involving bond-dissociation, excited states and transition metal complexes etc. These cases generally require more sophisticated methods known as multi-reference (MR) methods.
Currently, our focus is methods making use of the concept of internally contracted excitations which are known to be a compact form of excitation manifold necessary to correlate an approximate wave-function. We have continued to contribute to the development of a multi-reference methods which can be efficient for medium size molecules.
We are also interested in applying quantum chemical methods to some interesting chemical problems, such as multi-center radicals, multiply-ionized molecules, potential energy surfaces and non-adiabatic dynamics.
2005 - 2007 : Post-doctoral fellow, University of Waterloo
2007 - 2011 : Post-doctoral fellow, University of Stuttgart
1998 - 2005 : PhD, National Chemical Laboratory
1992 - 1997 : MSc, IIT Kanpur
Joshua A Black, Alexander Waigum, Robert G Adam, KR Shamasundar and Andreas Köhn. Toward an efficient implementation of internally contracted coupled-cluster methods. The Journal of Chemical Physics 158(13), 2023. Rishu Khurana, Ashima Bajaj, KR Shamasundar and Md Ehesan Ali. High-Spin Blatter’s Triradicals. The Journal of Physical Chemistry A 127(37):7802–7810, 2023. Mayank Saraswat, Satyam Ravi, KR Shamasundar and Sugumar Venkataramani. Photochemistry of 3, 6-Didehydropyridazine Biradical─ An Untraceable Para Benzyne Analogue. The Journal of Physical Chemistry A 126(4):557–567, 2022. Debarati Bhattacharya, KR Shamasundar and Agapi Emmanouilidou. Potential energy curves of molecular nitrogen for singly and doubly ionized states with core and valence holes. The Journal of Physical Chemistry A 125(36):7778–7787, 2021. Bijit Mukherjee, Koushik Naskar, Soumya Mukherjee, Satyam Ravi, KR Shamasundar, Debasis Mukhopadhyay and Satrajit Adhikari. Beyond Born–Oppenheimer constructed diabatic potential energy surfaces for F+ H2 reaction. The Journal of Chemical Physics 153(17), 2020. KR Shamasundar. Diagonal Born–Oppenheimer correction for coupled-cluster wave-functions. Molecular Physics 116(11):1483–1495, 2018.