Sourav Pal

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Sourav Pal
Born (1955-05-12) 12 May 1955 (age 69) [1]
Alma mater University of Calcutta (Ph.D.)
IIT Kanpur (MSc Integrated)
Scientific career
Institutions Indian Institute of Science Education and Research, Kolkata (2017–2022), Indian Institute of Technology Bombay (2015–2017), CSIR-National Chemical Laboratory, Director (2010–2015)

Sourav Pal (born 12 May 1955) is an Indian theoretical chemist, former professor of chemistry at IIT Bombay, [2] and former director of the Indian Institute of Science Education and Research, Kolkata. [3] He was a director of the CSIR-National Chemical Laboratory in Pune and an adjunct professor at the Indian Institute of Science Education and Research, Pune.

Contents

He has made contributions in the field of coupled cluster-based methods of quantum chemistry. [4] He also developed expectation value and the response properties to multi-reference coupled cluster theory, as well as extended coupled-cluster functions. [5] He has developed a non-iterative approximation to coupled-perturbed Kohn-Sham density functional theoretic equations to calculate non-linear properties.

He has also made contributions in the area of reactivity descriptors; he established Hirshfeld population in the calculation of Fukui functions and developed the local hard-soft-acid-base principle for molecular recognition. [6] He also studied anti-aromaticity in metal clusters. [7]

Education

Sourav obtained his master's degree from the Indian Institute of Technology (Kanpur) in 1977 and his doctorate from the University of Calcutta. He worked at the Indian Association for the Cultivation of Science (IACS). [8] He was subsequently a postdoctoral researcher at the University of Florida with Rodney J. Bartlett in 1986. [9]

Awards and honours

Sourav Pal is the recipient of the following awards and honors. [9]

Membership

Notable research

On hard-soft acid-base relations

He has studied various properties of hardness and softness in relation to molecular properties, like polarizability. In 2002, he identified "Bond Deformation Kernel" to be correlated with interaction-induced shifts in O–H frequencies in halide–water clusters. His model used local polarization, which can be described by normalized-atom-condensed Fukui functions, which is the normal condensed Fukui function multiplied by the number of atoms. [11]

On molecular properties and dynamics

In 1989, he developed theories for describing closed-shell molecules with non-linear electric properties. For open-shell systems, which are marked by a high degree of quasi-degeneracy, he used a multi-determinant description of reference space to formulate a coupled-cluster analytic derivative to compute the non-linear properties. [12] Sourav has also identified the exchange effects as contributions to the static exchange potential of the molecule in electron–molecule scattering. An approximation method to calculate the resonance of molecular anions has been developed by his group. The procedure is based on the analytical continuation method.

In 2003, as an alternative to the Kohn–Sham density functional theoretic approach, which solves the coupled-perturbed Kohn–Sham (CPKS) procedure non-iteratively, Sourav formulated a way to obtain the derivative of the KS matrix using the finite field; the density matrix derivative is obtained by a single-step CPKS solution followed by the analytic evaluation of properties. [13] He has implemented this in deMon2k software and used it for the calculation of electric properties. He also has used Gaussian basis sets and Born–Oppenheimer approximation to study the reactions of molecules. His study led to novel evidence of anti-aromaticity in metal clusters. [7]

References

  1. ↑ "Awardee Details: Shanti Swarup Bhatnagar Prize". ssbprize.gov.in. Retrieved 5 June 2024.
  2. ↑ "FacultyUserView". Indian Institute of Technology Bombay. Archived from the original on 10 May 2018. Retrieved 20 October 2019.
  3. ↑ "IISER Kolkata Director". Indian Institute of Technology Bombay. Archived from the original on 31 October 2020.
  4. ↑ Ghosh, Aryya; Vaval, Nayana; Pal, Sourav (2012). "Equation-of-motion coupled-cluster method for the study of shape resonance". The Journal of Chemical Physics. 136 (23). Bibcode:2012JChPh.136w4110G. doi:10.1063/1.4729464. PMID   22779584 . Retrieved 5 June 2024.
  5. ↑ Evangelista, Francesco A. (2018). "Perspective: Multireference coupled cluster theories of dynamical electron correlation". The Journal of Chemical Physics. 149 (3): 030901. Bibcode:2018JChPh.149c0901E. doi:10.1063/1.5039496. PMID   30037266 . Retrieved 5 June 2024.
  6. ↑ Chandrakumar, K. R. S.; Pal, Sourav (April 2002). "The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study". International Journal of Molecular Sciences. 3 (4): 324–337. doi: 10.3390/i3040324 . ISSN   1422-0067.
  7. 1 2 Shetty, Sharan; Pal, Sourav; Kanhere, D. G. (11 April 2003). "A study of electronic and bonding properties of Sn doped Lin clusters and aluminum based binary clusters through electron localization function". The Journal of Chemical Physics. 118 (16): 7288–7296. doi:10.1063/1.1562944. ISSN   0021-9606.
  8. ↑ "Ashoka University: Leading Liberal Arts and Sciences University". www.ashoka.edu.in. Archived from the original on 5 July 2022. Retrieved 26 July 2024.
  9. 1 2 "Curriculum Vitae of Dr - spvc2-26 Jan 2019.Pdf" (PDF).
  10. ↑ "10 scientists nominated for Bhatnagar Awards". Indian Express . 27 September 2000. Archived from the original on 2 November 2010. Retrieved 1 July 2010.
  11. ↑ Chandrakumar, K. R. S.; Pal, Sourav (2002). "Study of Local Hard−Soft Acid−Base Principle to Multiple-Site Interactions". The Journal of Physical Chemistry A. 106 (23): 5737–5744. Bibcode:2002JPCA..106.5737C. doi:10.1021/jp014499a.
  12. ↑ Mukherjee, Debashis; Pal, Sourav (January 1989). "Use of Cluster Expansion Methods in the Open-Shell Correlation Problem". Advances in Quantum Chemistry. Vol. 20. Academic Press. pp. 291–373. doi:10.1016/S0065-3276(08)60629-2. ISBN   978-0-12-034820-6.
  13. ↑ Sophy, K. B.; Pal, Sourav (22 June 2003). "Density functional response approach for the linear and nonlinear electric properties of molecules". The Journal of Chemical Physics. 118 (24): 10861–10866. Bibcode:2003JChPh.11810861S. doi:10.1063/1.1576213. ISSN   0021-9606.
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