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History[ edit ] Building on the founding discoveries and theories in the history of quantum mechanicsthe first theoretical calculations in chemistry were those of Walter Heitler and Fritz London in The books that were influential in the early development of computational quantum chemistry include Linus Pauling and E.
Bright Wilson 's Introduction to Quantum Mechanics — with Applications to Chemistry, EyringWalter and Kimball's Quantum Chemistry, Heitler's Elementary Wave Mechanics — with Applications to Quantum Chemistry, and later Coulson 's textbook Valence, each of which served as primary references for chemists in the decades to follow.
With the development of efficient computer technology in the s, the solutions of elaborate wave equations for complex atomic systems began to be a realizable objective.
In the early s, the first semi-empirical atomic orbital calculations were performed. Theoretical chemists became extensive users of the early digital computers.
A very detailed account of such use in the United Kingdom is given by Smith and Sutcliffe. For diatomic molecules, a systematic study using a minimum basis set and the first calculation with a larger basis set were published by Ransil and Nesbet respectively in The first configuration interaction calculations were performed in Cambridge on the EDSAC computer in the s using Gaussian orbitals by Boys and coworkers.
Of these four programs, only Gaussian, now vastly expanded, is still in use, but many other programs are now in use. At the same time, the methods of molecular mechanicssuch as MM2 force fieldwere developed, primarily by Norman Allinger.
Computational chemistry has featured in several Nobel Prize awards, most notably in and Walter Kohn"for his development of the density-functional theory", and John Pople"for his development of computational methods in quantum chemistry", received the Nobel Prize in Chemistry.
In theoretical chemistry, chemists, physicists, and mathematicians develop algorithms and computer programs to predict atomic and molecular properties and reaction paths for chemical reactions. Computational chemists, in contrast, may simply apply existing computer programs and methodologies to specific chemical questions.
Computational chemistry has two different aspects: Computational studies, used to find a starting point for a laboratory synthesis, or to assist in understanding experimental data, such as the position and source of spectroscopic peaks.
Computational studies, used to predict the possibility of so far entirely unknown molecules or to explore reaction mechanisms not readily studied via experiments. Thus, computational chemistry can assist the experimental chemist or it can challenge the experimental chemist to find entirely new chemical objects.
Several major areas may be distinguished within computational chemistry: The prediction of the molecular structure of molecules by the use of the simulation of forces, or more accurate quantum chemical methods, to find stationary points on the energy surface as the position of the nuclei is varied.
Storing and searching for data on chemical entities see chemical databases. Identifying correlations between chemical structures and properties see quantitative structure—property relationship QSPR and quantitative structure—activity relationship QSAR.
Computational approaches to help in the efficient synthesis of compounds. Computational approaches to design molecules that interact in specific ways with other molecules e. Accuracy[ edit ] The words exact and perfect do not apply here, as very few aspects of chemistry can be computed exactly.
However, almost every aspect of chemistry can be described in a qualitative or approximate quantitative computational scheme.A report by BAE Systems and SWIFT shows that financial market areas such as equities trading, bonds, and derivatives face more threats than banking, forex, and trade finance.
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