| dbo:abstract |
Sourav Pal is an Indian theoretical chemist and a professor of chemistry at IIT Bombay, and the director of the Indian Institute of Science Education and Research, Kolkata. He was a director of CSIR-National Chemical Laboratory in Pune, and adjunct professor at the Indian Institute of Science Education and Research, Pune. He is known for his contributions to Quantum Chemistry, especially in the field of coupled cluster based methods. By utilizing coupled cluster approaches such as linear response, equation of motion, state-universal multi-reference, or valence-universal multi-reference, it is possible to find solutions for excited states. His major scientific accomplishments include rigorous development of expectation value as well as extended coupled-cluster functional and development of the response properties to multi-reference coupled cluster (MRCC) theory, the effect of electron correlation and role of exchange effects on the low energy electron molecule scattering, introduction of complex scaling and complex absorbing potential in MRCC theory to calculate electron-atom and electron-molecule resonances accurately. He has developed a non-iterative approximation to coupled-perturbed Kohn - Sham density functional theoretic equations to calculate non-linear properties, which is implemented in the developers' version of deMon code. He has also made significant contributions in the area of reactivity descriptors, highlighting the conditions of validity of the principle of maximum hardness, deriving the qualitative relation of hardness with polarizability, establishing Hirshfeld population in the calculation of condensed Fukui functions, and developing local hard-soft-acid-base principle for molecular recognition. Further, among his major scientific contributions is the study of anti-aromaticity in metal clusters using ab initio molecular dynamics (AIMD), study of structure, electron localization function and magnetic ring currents. He has addressed the incorporation of Sn-into Beta Zeolites theoretically using AIMD and is actively engaged in the computational study of the hydrogen storage properties of materials. (en) |
