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. The importance of this subject stems from the fact that, with the exception of some relatively recent findings related to the hydrogen molecular ion, achieving an accurate quantum mechanical depiction of chemical systems analytically, or in a closed form, is not feasible. The complexity inherent in many-body problem exacerbates the challenge of providing detailed descriptions in quantum mechanical systems. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict unobserved chemical phenomena.
Gaussian is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. It has been continuously updated since then. The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to using Slater-type orbitals, a choice made to improve performance on the limited computing capacities of then-current computer hardware for Hartree–Fock calculations. The current version of the program is Gaussian 16. Originally available through the Quantum Chemistry Program Exchange, it was later licensed out of Carnegie Mellon University, and since 1987 has been developed and licensed by Gaussian, Inc.
Paul von Ragué Schleyer was an American physical organic chemist whose research is cited with great frequency. A 1997 survey indicated that Dr. Schleyer was, at the time, the world's third most cited chemist, with over 1100 technical papers produced. He was Eugene Higgins Professor of Chemistry at Princeton University, professor and co-director of the Institute for Organic Chemistry at the University of Erlangen–Nuremberg in Germany, and later Graham Perdue Professor of Chemistry at the University of Georgia in Athens, Georgia. He published twelve books in the fields of lithium chemistry, ab initio molecular orbital theory and carbonium ions. He was past president of the World Association of Theoretically Oriented Chemists, a fellow of the International Academy of Quantum Molecular Science and editor-in-chief of the Encyclopedia of Computational Chemistry.
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
Kendall Newcomb Houk is a Distinguished Research Professor in Organic Chemistry at the University of California, Los Angeles. His research group studies organic, organometallic, and biological reactions using the tools of computational chemistry. This work involves quantum mechanical calculations, often with density functional theory, and molecular dynamics, either quantum dynamics for small systems or force fields such as AMBER, for solution and protein simulations.
William L. Jorgensen is a Sterling Professor of Chemistry at Yale University. He is considered a pioneer in the field of computational chemistry. Some of his contributions include the TIP3P, TIP4P, and TIP5P water models, the OPLS force field, and his work on free-energy perturbation theory for modeling reactions in solution, protein-ligand binding, and drug design; he has over 400 publications in the field. Jorgensen has been the Editor of the ACS Journal of Chemical Theory and Computation since its founding in 2005.
(William) Graham RichardsFLSW is a chemist and Emeritus Fellow of Brasenose College, Oxford. He served as head of the department of chemistry at the University of Oxford from 1997 to 2006.
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.
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.
Sharon Hammes-Schiffer is a physical chemist who has contributed to theoretical and computational chemistry. She is currently a Sterling Professor of Chemistry at Yale University. She has served as senior editor and deputy editor of the Journal of Physical Chemistry and advisory editor for Theoretical Chemistry Accounts. As of 1 January 2015 she is editor-in-chief of Chemical Reviews.
Emily Ann Carter is the Gerhard R. Andlinger Professor in Energy and the Environment and a professor of mechanical and aerospace engineering, the Andlinger Center for Energy and the Environment, and the Program in Applied and Computational Mathematics at Princeton University. She has been on the faculty at Princeton since 2004, including as serving as Princeton's Dean of the School of Engineering and Applied Science from 2016 to 2019. She moved to UCLA to serve as executive vice chancellor and provost and a distinguished professor of chemical and biomolecular engineering, before returning to Princeton in December 2021. Carter is a theorist and computational scientist whose work combines quantum mechanics, solid-state physics, and applied mathematics.
Daniel Wayne Armstrong is an American chemist who specializes in separation science, chiral molecular recognition, bioanalytic analysis, mass spectrometry and colloid chemistry. He is the Robert A. Welch Distinguished Professor at the University of Texas at Arlington. He has authored ~ 750 publications including 35 book chapters, a book, and holds over 35 patents on separation technologies. He was an associate editor for the prestigious American Chemical Society journal Analytical Chemistry. He is a fellow of the American Chemical Society, Royal Chemical Society (UK), and the National Academy of Inventors. Armstrong has given over 560 invited seminars worldwide at international conferences, universities and corporations. His research and patents formed the basis for two companies: Advanced Separation Technologies, Inc; which was acquires by Sigma-Aldrich Corporation in 2006 and AZYP, LLC in Arlington, TX. His published work has been cited over 50,000 times and his h-index is 115. He is believed to have mentored more graduate level analytical chemists than any living scientist.
Rigoberto Hernandez is an American chemist and academic. He is The Gompf Family Professor at the Johns Hopkins University and was formerly a board member of the American Chemical Society (ACS). Before his appointment at Johns Hopkins, Hernandez spent 20 years as a faculty member at the Georgia Institute of Technology, where he became a full professor. In addition to his work as a professor, Hernandez is also the director of the Open Chemistry Collaborative in Diversity Equity, a program dedicated to creating more diversity in academia.
Kenneth M. Merz Jr. is an American biochemist and molecular biologist currently the Joseph Zichis Chair and a distinguished university professor at Michigan State University and editor-in-chief of American Chemical Society's Journal of Chemical Information and Modeling. A highly cited expert in his field, his research interests are in computational chemistry and biology and computer-aided drug design (CADD). His group has been involved in developing the widely using AMBER suite of programs for simulating chemical and biological systems and the QUICK program for quantum chemical calculations.
Gregory A. Voth is a theoretical chemist and Haig P. Papazian Distinguished Service Professor of Chemistry at the University of Chicago. He is also a professor of the James Franck Institute and the Institute for Biophysical Dynamics.
Alán Aspuru-Guzik is a professor of chemistry, computer science, chemical engineering and materials science at the University of Toronto. His research group, the matter lab, studies quantum chemistry, AI for chemical and materials discovery, quantum computing and self-driving chemical. He is the chief scientific officer and a co-founder of quantum computing startup Zapata Computing and the co-founder of Kebotix a company focused on automated chemical and material discovery.
Kim K. Baldridge is an American theoretical and computational chemist who works to develop quantum mechanical methodologies and apply quantum chemical methods to problems in life sciences, materials science, and general studies. She is professor and vice dean in the School of Pharmaceutical Science and Technology of Tianjin University in China, where she also directs the High Performance Computing Center.
Fengqi You is a professor and holds the Roxanne E. and Michael J. Zak Chair at Cornell University in the United States. His research focuses on systems engineering and data science. According to Google Scholar, his h-index is 80.
Charles David Sherrill is a professor of chemistry and computational science and engineering at Georgia Tech working in the areas of theoretical chemistry, computational quantum chemistry, and scientific computing. His research focuses on the development and application of theoretical methods for non-covalent interactions between molecules. He is the lead principal investigator of the Psi open-source quantum chemistry program.
Jeffry D. Madura (1957-2017) was an American chemist known for his work in physical chemistry and computational chemistry.
