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.
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.
Theoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, and molecule activation.
Isaiah Shavitt was a Polish-born Israeli and American theoretical chemist.
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
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.
Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods.
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.
The Journal of Physics A: Mathematical and Theoretical is a peer-reviewed scientific journal published by IOP Publishing, the publishing branch of the Institute of Physics. It is part of the Journal of Physics series and covers theoretical physics focusing on sophisticated mathematical and computational techniques.
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.
Anna I. 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.
Molecular modeling on GPU is the technique of using a graphics processing unit (GPU) for molecular simulations.
TeraChem is a computational chemistry software program designed for CUDA-enabled Nvidia GPUs. The initial development started at the University of Illinois at Urbana-Champaign and was subsequently commercialized. It is currently distributed by PetaChem, LLC, located in Silicon Valley. As of 2020, the software package is still under active development.
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.
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.
Paul Anthony Benioff was an American physicist who helped pioneer the field of quantum computing. Benioff was best known for his research in quantum information theory during the 1970s and 80s that demonstrated the theoretical possibility of quantum computers by describing the first quantum mechanical model of a computer. In this work, Benioff showed that a computer could operate under the laws of quantum mechanics by describing a Schrödinger equation description of Turing machines. Benioff's body of work in quantum information theory encompassed quantum computers, quantum robots, and the relationship between foundations in logic, math, and physics.
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.
Benedetta Mennucci is an Italian theoretical chemist who is professor at the University of Pisa. She is a developer of the Polarizable continuum model.
