Quantum Vibrational Spectroscopy
Department of Chemistry, University of Delhi
Department of Chemistry, University of Delhi
We are a theoretical and computational chemistry group dedicated to exploring the structure–function relationships of molecular systems, ranging from small molecules to large, complex clusters. Our research combines quantum mechanical approaches with machine learning to develop next-generation methods for modeling vibrational structure and dynamics. We also design novel algorithms to compute thermal properties based on quantum statistical mechanics. By advancing computational tools and theoretical frameworks, we aim to deepen our understanding of molecular behavior across a wide range of chemical and biological systems.
We are particularly involved in
Development of new formalism for quantum anharmonic vibrational spectroscopy and their applications
Development of Artificial intelligence based Machine Learning algorithms for ro-vibrational spectroscopy
Development of potential energy surfaces
Many-body theory
Quantum statistical mechanics for temperature depended properties
Development of computational chemistry software
Molecular understanding of H+/H/H- migrations
Research Highlights
D. Sharma and T. K. Roy*
J. Phys. Chem. A, (2023), 127, 7132
T. K. Roy*
J. Phys. Chem. A, 2022, 126, 608
T. K. Roy* and R. B. Gerber.
J. Chem. Theory Comput. (2020), 16, 11, 7005
S. Banik, A. K. Sansi, S. Nandan. and T. K. Roy*
ChemistrySelect, (2020) 5, 9288
,
A. Fayaz, S. Banik and T. K. Roy*
Comput. Theor. Chem., (2023), 122, 114059
A. Fayaz, T. K. Roy,* and S.Banik,*
J. Chem. Sc., (2022), 134, 67