Sourav Pal

Last updated

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]

Related Research Articles

<span class="mw-page-title-main">Kenichi Fukui</span> Japanese chemist (1918–1998)

Kenichi Fukui was a Japanese chemist. He became the first person of East Asian ancestry to be awarded the Nobel Prize in Chemistry when he won the 1981 prize with Roald Hoffmann, for their independent investigations into the mechanisms of chemical reactions. Fukui's prize-winning work focused on the role of frontier orbitals in chemical reactions: specifically that molecules share loosely bonded electrons which occupy the frontier orbitals, that is, the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO).

<span class="mw-page-title-main">Spartan (chemistry software)</span>

Spartan is a molecular modelling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Quantum chemistry calculations in Spartan are powered by Q-Chem.

Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. Ab initio means "from first principles" or "from the beginning", implying that the only inputs into an ab initio calculation are physical constants. Ab initio quantum chemistry methods attempt to solve the electronic Schrödinger equation given the positions of the nuclei and the number of electrons in order to yield useful information such as electron densities, energies and other properties of the system. The ability to run these calculations has enabled theoretical chemists to solve a range of problems and their importance is highlighted by the awarding of the Nobel prize to John Pople and Walter Kohn.

<span class="mw-page-title-main">Debashis Mukherjee</span> Indian theoretical chemist

Debashis Mukherjee is a theoretical chemist, well known for his research in the fields of molecular many body theory, theoretical spectroscopy, finite temperature non-perturbative many body theories. Mukherjee has been the first to develop and implement a class of many-body methods for electronic structure which are now standard works in the field. These methods, collectively called multireference coupled cluster formalisms, are versatile and powerful methods for predicting with quantitative accuracy the energetics and cross-sections of a vast range of molecular excitations and ionization. A long-standing problem of guaranteeing proper scaling of energy for many electron wave-functions of arbitrary complexity has also been first resolved by him. He has also been the first to develop a rigorously size-extensive state-specific multi-reference coupled cluster formalism, and its perturbative counterpart which is getting increasingly recognized as a very promising methodological advance.

<span class="mw-page-title-main">Narayanasami Sathyamurthy</span>

Narayansami Sathyamurthy is a chemist in India. He is the founding director of the Indian Institute of Science Education and Research (IISER), Mohali, Punjab, India and the President of Chemical Research Society of India.

Kizhakeyil Lukose Sebastian is a professor of chemistry at the department of Inorganic and Physical Chemistry of Indian Institute of Technology, Palakkad, India. Prior to becoming a professor at IIT Palakkad, he was a professor of chemistry at the department of Inorganic and Physical Chemistry at Indian Institute of Science, Bangalore, for about 20 years.

Giacinto Scoles is a European and North American chemist and physicist who is best known for his pioneering development of molecular beam methods for the study of weak van der Waals forces between atoms, molecules, and surfaces. He developed the cryogenic bolometer as a universal detector of atomic and molecule beams that not only can detect a small flux of molecules, but also responds to the internal energy of the molecules. This is the basis for the optothermal spectroscopy technique which Scoles and others have used to obtain very high signal-to noise and high resolution ro-vibrational spectra.

<span class="mw-page-title-main">Shridhar Ramachandra Gadre</span> Indian scientist

Shridhar Ramachandra Gadre is an Indian scientist working in computational quantum and theoretical chemistry.

<span class="mw-page-title-main">Piotr Piecuch</span> Polish-born American physical chemist

Piotr Piecuch is a Polish-born American physical chemist. He holds the title of university distinguished professor in the department of chemistry at Michigan State University, East Lansing, Michigan, United States. He supervises a group, whose research focuses on theoretical and computational chemistry as well as theoretical and computational physics, particularly on the development and applications of many-body methods for accurate quantum calculations for molecular systems and atomic nuclei, including methods based on coupled cluster theory, mathematical methods of chemistry and physics, and theory of intermolecular forces. His group is also responsible for the development of the coupled-cluster computer codes incorporated in the widely used GAMESS (US) package.

Poul Jørgensen is professor of chemistry at the Department of Chemistry, Aarhus University (AU), Denmark and director of the qLEAP Center for Theoretical Chemistry at AU, which was established in April 2012. Jørgensen has made seminal contributions to the field of electronic structure theory. He is also one of the main authors of the DALTON program and a member of the International Academy of Quantum Molecular Science.

Tapas Kumar Kundu is an Indian molecular biologist, academician and at present the Director of Central Drug Research Institute, a prestigious research institute of Council of Scientific and Industrial Research at Lucknow. He is the head of the Transcription and Disease Laboratory of Jawaharlal Nehru Centre for Advanced Scientific Research. He is known for his studies on the regulation of Gene expression and his contributions in cancer diagnostics and the development of new drug candidates for cancer and AIDS therapeutics. He is an elected fellow of the Indian Academy of Sciences, Indian National Science Academy and the National Academy of Sciences, India and a J. C. Bose National Fellow of the Department of Science and Technology. The Council of Scientific and Industrial Research, the apex agency of the Government of India for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, in 2005, for his contributions to biological sciences. He is also a recipient of the National Bioscience Award for Career Development of the Department of Biotechnology.

Palliakaranai Thirumalai Narasimhan (1928–2013), popularly known as PTN or Jim, was an Indian theoretical chemist, one of the pioneers of computational chemistry in India and a professor at the Indian Institute of Technology, Kanpur. He was known for his studies on quantum-mechanical interpretation of magnetic resonance data and his contributions in developing IIT Kanpur into a Centre of Excellence in academic research in the basic sciences. He was an elected fellow of the Indian National Science Academy, Indian Academy of Sciences and the National Academy of Sciences, India. The Council of Scientific and Industrial Research, the apex agency of the Government of India for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, in 1970, for his contributions to chemical sciences.

Manapurathu Verghese George was an Indian photochemist and an emeritus professor of the National Institute for Interdisciplinary Science and Technology (NIIST). He was known for establishing the Photochemistry Research Unit at NIIST and his studies on the mechanism of organic reactions. He is a recipient of the 1992 TWAS Award and an elected fellow of The World Academy of Sciences, the Indian National Science Academy and the Indian Academy of Sciences. The Council of Scientific and Industrial Research, the apex agency of the Government of India for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, in 1973, for his contributions to chemical sciences.

Mihir Chowdhury FNA, FASc was an Indian physical chemist and Professor and Head of Department of Chemistry at Presidency College, Kolkata and at the Department of Physical Chemistry of the Indian Association for the Cultivation of Science (IACS). He is known for his studies on the electronic structure of molecules using optical, magneto-optical and quantum-mechanical methods. He was an elected fellow of the Indian National Science Academy and the Indian Academy of Sciences. The Council of Scientific and Industrial Research, the apex agency of the Government of India for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, in 1977, for his contributions to chemical sciences. Three of his research students were also Shanti Swarup Bhatnager awardees.

<span class="mw-page-title-main">Bidyendu Mohan Deb</span> Indian chemist (born 1942)

Bidyendu Mohan Deb is an Indian theoretical chemist, chemical physicist and a professor at the Indian Institute of Science Education and Research, Kolkata (IISER). he is known for his studies in theoretical chemistry and chemical physics. He is an elected fellow of the International Union of Pure and Applied Chemistry, The World Academy of Sciences, Indian National Science Academy and the Indian Academy of Sciences. The Council of Scientific and Industrial Research, the apex agency of the Government of India for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, in 1981, for his contributions to chemical sciences.

Samaresh Mitra is an Indian bioinorganic chemist and an INSA Senior Scientist at the Indian Institute of Chemical Biology (IICB). He is known for his research on inorganic paramagnetic complexes and low-symmetry transition metal complexes. He is an elected fellow of the Indian National Science Academy, the National Academy of Sciences, India and the Indian Academy of Sciences. The Council of Scientific and Industrial Research, the apex agency of the Government of India for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, in 1983, for his contributions to chemical sciences.

<span class="mw-page-title-main">Santanu Bhattacharya</span> Indian chemical biologist

Santanu Bhattacharya is an Indian chemical biologist and former professor at the Indian Institute of Science. At, present he is the Director of the Indian Institute of Science Education and Research, Tirupati (IISER-Tirupati). He is known for his studies of unnatural amino acids, oligopeptides, designed and natural lipids, gene delivery vehicles, hydro- and organogels, molecular bioanalytic sensors, G-quadruplex DNA binding molecular therapeutics, and biologically active natural product mimics and is an elected fellow of the Indian National Science Academy The World Academy of Sciences and the Indian Academy of Sciences The Council of Scientific and Industrial Research, the apex agency of the Government of India for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, in 2003, for his contributions to chemical sciences. He is also a recipient of the National Bioscience Award for Career Development of the Department of Biotechnology (2002) and the TWAS Prize (2010).

Jayaraman Chandrasekhar is an Indian computational chemist and a former professor at the department of organic chemistry of the Indian Institute of Science. He is known for his studies on the structure and bonding of organic molecules and is an elected fellow of Indian National Science Academy, and the Indian Academy of Sciences The Council of Scientific and Industrial Research, the apex agency of the Government of India for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, in 1995, for his contributions to chemical sciences.

Swapan Kumar Pati is an Indian quantum chemist, a professor of the department of chemistry at the Jawaharlal Nehru Centre for Advanced Scientific Research and the head of the Quantum Theory Molecules to Materials Group at the institute. He is known for his studies on electronic optical and magnetic phenomena in molecular systems and is an elected fellow of the Indian Academy of Sciences, National Academy of Sciences, India and The World Academy of Sciences. The Council of Scientific and Industrial Research, the apex agency of the Government of India for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, in 2010, for his contributions to chemical sciences.

Partha Sarathi Mukherjee is an Indian inorganic chemist and a professor at the Inorganic and Physical Chemistry department of the Indian Institute of Science. He is known for his studies on organic nano structures, molecular sensors and catalysis in nanocages. He is a recipient of the Swarnajayanthi Fellowship of the Department of Science and Technology and the Bronze Medal of the Chemical Research Society of India. The Council of Scientific and Industrial Research, the apex agency of the Government of India for scientific research, awarded him the Shanti Swarup Bhatnagar Prize for Science and Technology, one of the highest Indian science awards, in 2016, for his contributions to chemical sciences.

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. doi:10.1063/1.1576213. ISSN   0021-9606.
This page is based on this Wikipedia article
Text is available under the CC BY-SA 4.0 license; additional terms may apply.
Images, videos and audio are available under their respective licenses.