Roald Hoffmann is a Polish-American theoretical chemist who won the 1981 Nobel Prize in Chemistry. He has also published plays and poetry. He is the Frank H. T. Rhodes Professor of Humane Letters, Emeritus, at Cornell University, in Ithaca, New York.
Nicholas Charles Handy was a British theoretical chemist. He retired as Professor of quantum chemistry at the University of Cambridge in September 2004.
Marshall Fixman was an American physical chemist, University Distinguished Professor Emeritus at Colorado State University, and a member of the U.S. National Academy of Sciences.
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
Sir David Charles Clary, FRS is a British theoretical chemist. He was president of Magdalen College, Oxford, from 2005 to 2020. He was the first chief scientific adviser to the Foreign and Commonwealth Office from 2009 to 2013. He is a Professor of Chemistry at the University of Oxford.
Anna I. Krylov is a Professor of Chemistry at the University of Southern California (USC), working in the field of theoretical and computational quantum chemistry. She is the inventor of the spin-flip method. Krylov is the president of Q-Chem, Inc. and an elected member of the International Academy of Quantum Molecular Science and the Academia Europaea.
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".
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.
Peter Schwerdtfeger is a German scientist. He holds a chair in theoretical chemistry at Massey University in Auckland, New Zealand, serves as Director of the Centre for Theoretical Chemistry and Physics, is the Head of the New Zealand Institute for Advanced Study, and is a former president of the Alexander von Humboldt Foundation.
Leiv Kristen Sydnes is a Norwegian chemist, specializing in organic chemistry.
Helmut Schwarz is a German organic chemist. He has been a professor of chemistry at the Technische Universität Berlin since 1978. In 2018, he was elected a foreign associate of the U.S. National Academy of Sciences.
Garikapati Narahari Sastry is an Indian chemist. He has taken charge as Director of CSIR-North East Institute of Science and Technology, Jorhat, Assam on 19 February 2019. After taking charge as the Director, he has worked towards converting knowledge in the areas of computational modelling and Artificial intelligence from basic to translational research, by working closely with society and industry. Ultimately, revitalizing the strength of science and technology is essential in achieving the self-reliant and strong India. In the era of Industry 4.0 and 5.0, combining our traditional wisdom with modern science appear to be indispensable in the sectors such as Education, Health, Agriculture, Industrial and Societal development at large. Prior to joining as the Director, he headed the Molecular Modelling Division at the CSIR Indian Institute of Chemical Technology in Hyderabad, India. Sastry has made pioneering contributions in the areas of computational chemistry and computational biology.
Donald Gene Truhlar is an American scientist working in theoretical and computational chemistry and chemical physics with special emphases on quantum mechanics and chemical dynamics.
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.
Amalendu Chandra is an Indian theoretical physical chemist, a professor and the head of the Department of Chemistry at the Indian Institute of Technology, Kanpur. He is known for his microscopic theories and simulations on liquids, interface and clusters. He is an elected fellow of the Indian Academy of Sciences and the Indian National Science Academy. 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 2007, for his contributions to chemical sciences.
Russell Jaye Boyd is a Canadian computational and theoretical chemist. He is Professor Emeritus at Dalhousie University in Halifax, Nova Scotia.
Vincenzo Barone is an Italian chemist, active in the field of theoretical and computational chemistry.
Peter Richard Schreiner is a German chemist who is a professor at Justus Liebig University Giessen. As of 2022, his h-index is 73.
Stefan Grimme, is a German physical chemist; he completed a Ph.D. thesis on photochemistry at Technical University of Braunschweig in 1991; he is a professor at the Universität Bonn since 2011 who is active in the field of computational chemistry; he was elected a member of the Academy of Sciences Leopoldina in 2018.
Laura Gagliardi is an Italian theoretical and computational chemist and Richard and Kathy Leventhal Professor of Chemistry and Molecular Engineering at the University of Chicago. She is known for her work on the development of electronic structure methods and their use for understanding complex chemical systems.
