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Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. [1] It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules , groups of molecules, and solids. [ 2 ]
Much of the JCTC reports on new theories, methods and applications of quantum chemical knowledge, such as electronic structure, molecular mechanics and statistical mechanics. Research of computational applications such as ab initio quantum mechanics, Monte Carlo simulations and solvation model are discussed among others. It is stated that "the ...
The Journal of Chemical Information and Modeling is a peer-reviewed scientific journal published by the American Chemical Society.It was established in 1961 as the Journal of Chemical Documentation, renamed in 1975 to Journal of Chemical Information and Computer Sciences, and obtained its current name in 2005.
The Journal of Computational Chemistry is a peer-reviewed scientific journal published since 1980 by John Wiley & Sons.It covers research, contemporary developments in theory and methodology, and applications in all areas of computational chemistry, including ab initio quantum chemistry methods and semiempirical methods, density functional theory, molecular mechanics, molecular dynamics ...
Kersti Hermansson, researches on condensed-matter chemistry including the investigation of chemical bonding and development of quantum chemical methods; Kendall N. Houk (1943–), well known for using the tools of computational chemistry to study organic, organometallic, and biological reactions; Poul Jørgensen (1944–), developer of Dalton
He was instrumental in the development of one of the most widely used computational chemistry packages, the Gaussian suite of programs, including coauthorship of the first version, Gaussian 70. [17] One of his most important original contributions is the concept of a model chemistry whereby a method is rigorously evaluated across a range of ...
Semi-empirical quantum chemistry methods Møller–Plesset perturbation theory Configuration interaction Coupled cluster Multi-configurational self-consistent field Quantum chemistry composite methods Quantum Monte Carlo: Density functional theory; Time-dependent density functional theory Thomas–Fermi model Orbital-free density functional theory
Quantum computational chemistry is an emerging field that exploits quantum computing to simulate chemical systems. Despite quantum mechanics' foundational role in understanding chemical behaviors, traditional computational approaches face significant challenges, largely due to the complexity and computational intensity of quantum mechanical equations.