Computational chemistry is a branch of chemistry that uses computer simulations 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 the many-body problem exacerbates the challenge of providing detailed descriptions of quantum mechanical systems. While computational results normally complement information obtained by chemical experiments, it can occasionally predict unobserved chemical phenomena.
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.
Chemical physics is a branch of physics that studies chemical processes from a physical point of view. It focuses on understanding the physical properties and behavior of chemical systems, using principles from both physics and chemistry. This field investigates physicochemical phenomena using techniques from atomic and molecular physics and condensed matter physics.
Isaiah Shavitt was a Polish-born Israeli and American theoretical chemist.
Henry Frederick "Fritz" Schaefer III is an American computational, physical, and theoretical chemist.
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 known for his work in the field of computational chemistry. Some of his contributions include the TIP3P, TIP4P, and TIP5P water models, the OPLS force field, free-energy perturbation theory for modelling reactions in solution, protein-ligand binding, and drug design. Jorgensen served as the Editor of the ACS Journal of Chemical Theory and Computation from its founding in 2005 until 2022.
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.
Molecular modeling on GPU is the technique of using a graphics processing unit (GPU) for molecular simulations.
The International Journal of Geometric Methods in Modern Physics(IJGMMP) is a peer-reviewed journal, published by World Scientific, covering mathematical physics. It was originally published bimonthly beginning in January 2004; as of 2006 it appears 8 times a year, and as of 2024 it appears 14 times a year. Editorial policy for the journal specifies that "The journal publishes short communications, research and review articles devoted to the application of geometric methods (including differential geometry, algebraic geometry, global analysis and topology) to quantum field theory, non-perturbative quantum gravity, string and brane theory, quantum mechanics, semi-classical approximations in quantum theory, quantum thermodynamics and statistical physics, quantum computation and control theory."
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 the A. Barton Hepburn Professor of Chemistry at Princeton University. She has served as senior editor and deputy editor of the Journal of Physical Chemistry and advisory editor for Theoretical Chemistry Accounts. She is the editor-in-chief of Chemical Reviews.
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 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.
Benedetta Mennucci is an Italian theoretical chemist who is professor at the University of Pisa. She is a developer of the Polarizable continuum model.
