Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion, the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.
Robert Sanderson Mulliken was an American physicist and chemist, primarily responsible for the early development of molecular orbital theory, i.e. the elaboration of the molecular orbital method of computing the structure of molecules. Mulliken received the Nobel Prize in Chemistry in 1966 and the Priestley Medal in 1983.
Henry Frederick "Fritz" Schaefer III is a computational and theoretical chemist. He is one of the most highly cited chemists in the world, with a Thomson Reuters H-Index of 121 as of 2020. He is the Graham Perdue Professor of Chemistry and Director of the Center for Computational Chemistry at the University of Georgia. Before becoming professor at Georgia he was professor at University of California, Berkeley and in 2004, he became Professor of Chemistry Emeritus, at UC Berkeley
Josef Paldus, is a Distinguished Professor Emeritus of Applied Mathematics at the University of Waterloo, Ontario, Canada.
Arieh Warshel is an Israeli-American biochemist and biophysicist. He is a pioneer in computational studies on functional properties of biological molecules, Distinguished Professor of Chemistry and Biochemistry, and holds the Dana and David Dornsife Chair in Chemistry at the University of Southern California. He received the 2013 Nobel Prize in Chemistry, together with Michael Levitt and Martin Karplus for "the development of multiscale models for complex chemical systems".
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.
Axel Dieter Becke is a physical chemist and Professor of Chemistry at Dalhousie University, Canada. He is a leading researcher in the application of density functional theory (DFT) to molecules.
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.
Angela K. Wilson is an American scientist and former (2022) President of the American Chemical Society. She currently serves as the John A. Hannah Distinguished Professor of Chemistry, Associate Dean for Strategic Initiatives in the College of Natural Sciences, and Director of the MSU Center for Quantum Computing, Science, and Engineering (MSU-Q) at Michigan State University.
Sourav Pal is an Indian theoretical chemist, 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 an adjunct professor at the Indian Institute of Science Education and Research, Pune.
Robert J. Harrison is a distinguished expert in high-performance computing. He is a professor in the Applied Mathematics and Statistics department and founding Director of the Institute for Advanced Computational Science at Stony Brook University with a $20M endowment. Through a joint appointment with Brookhaven National Laboratory, Professor Harrison has also been named Director of the Computational Science Center and New York Center for Computational Sciences at Brookhaven. Dr. Harrison comes to Stony Brook from the University of Tennessee and Oak Ridge National Laboratory, where he was Director of the Joint Institute of Computational Science, Professor of Chemistry and Corporate Fellow. He has a prolific career in high-performance computing with over one hundred publications on the subject, as well as extensive service on national advisory committees.
Sadhan Basu FNA, FASc, FRSC was an Indian physical chemist, academic and the Palit Professor of Chemistry at the University of Calcutta from 1964 to 1985. He was known for his elucidation of the Quantum Mechanical Model of Robert S. Mulliken and his article, Degree of Polymerization and Chain Transfer in Methyl Methacrylate, co-authored by Jyotirindra Nath Sen and Santi R. Palit was the first published Indian article on polymer chemistry. He was an elected fellow of the Royal Society of Chemistry, Chemical Society of France, Indian Chemical Society, 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 1962, for his contributions to chemical sciences.
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 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.
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.
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.
Geerd Heinrich Friedrich Diercksen is a German theoretical chemist and a pioneer in computational chemistry. In 1963 he was awarded his PhD, supervised by Heinz-Werner Preuß at the Johann Wolfgang Goethe-Universität in Frankfurt am Main, in 1973 he was awarded his habilitation in Chemistry by the Technische Universität München and in 1983 he was appointed professor. From 1965 to 2001 he worked as scientific staff at the Max-Planck-Institut für Astrophysik and since 2001 he works there as scientist emeritus.
Imre Gyula Csizmadia was a Canadian Hungarian chemist, university professor, external member of the Hungarian Academy of Sciences.
