Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics.
Robert Ghormley Parr was an American theoretical chemist who was a professor of chemistry at the University of North Carolina at Chapel Hill.
Henry Frederick "Fritz" Schaefer III is an American computational, physical, 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.
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.
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.
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 Igorevna Krylov is the USC Associates Chair in Natural Sciences and 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, the Academia Europaea, and the American Academy of Sciences and Letters.
Eric Johnson "Rick" Heller is the Abbott and James Lawrence Professor of Chemistry and Professor of Physics at Harvard University. Heller is known for his work on time-dependent quantum mechanics, and also for producing digital art based on the results of his numerical calculations.
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.
Minnesota Functionals (Myz) are a group of highly parameterized approximate exchange-correlation energy functionals in density functional theory (DFT). They are developed by the group of Donald Truhlar at the University of Minnesota. The Minnesota functionals are available in a large number of popular quantum chemistry computer programs, and can be used for traditional quantum chemistry and solid-state physics calculations.
Joseph Oakland Hirschfelder was an American physicist who participated in the Manhattan Project and in the creation of the nuclear bomb.
Emily A. Carter is the Gerhard R. Andlinger Professor in Energy and the Environment and a professor of Mechanical and Aerospace Engineering (MAE), the Andlinger Center for Energy and the Environment (ACEE), and Applied and Computational Mathematics at Princeton University. She is also a member of the executive management team at the Princeton Plasma Physics Laboratory (PPPL), serving as Senior Strategic Advisor and Associate Laboratory Director for Applied Materials and Sustainability Sciences.
Giulia Galli is a condensed-matter physicist. She is the Liew Family Professor of Electronic Structure and Simulations in the Pritzker School of Molecular Engineering and the department of chemistry at the University of Chicago and senior scientist at Argonne National Laboratory. She is also the director of the Midwest Integrated Center for Computational Materials. She is recognized for her contributions to the fields of computational condensed-matter, materials science, and nanoscience, most notably first principles simulations of materials and liquids, in particular materials for energy, properties of water, and excited state phenomena.
Dr. Dan Thomas Major is a Professor of Chemistry at Bar Ilan University specializing in Computational Chemistry.
Laura Gagliardi is an Italian theoretical and computational chemist and the 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.
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.
James L. Skinner is an American theoretical chemist. He is the Joseph O. and Elizabeth S. Hirschfelder Professor Emeritus at the University Wisconsin-Madison. Until 2024 he was a member of the Scientific Advisory Board of the Welch Foundation. Until 2020, Skinner was the Crown Family Professor of Molecular Engineering, professor of chemistry, director of the Water Research Initiative and deputy dean for faculty affairs of the Pritzker School of Molecular Engineering at the University of Chicago. Skinner is recognized for his contributions to the fields of theoretical chemistry, nonequilibrium statistical mechanics, linear and nonlinear spectroscopy of liquids, amorphous and crystalline solids, surfaces, proteins, and supercritical fluids. Skinner is the co-author of over 230 peer-reviewed research articles.
Christopher J. Cramer is a research chemist and served as vice president for research at the University of Minnesota from 2018–2021. He presently serves as senior vice president and chief research officer for Underwriters Laboratories Inc.
Keiji Morokuma was a Japanese theoretical chemist and chemical engineer known for developing energy decomposition analysis for molecular interactions and the ONIOM method in quantum chemistry.
