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Computational chemistry

LC control no.sh2020006312
Topical headingComputational chemistry
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See alsoChemistry
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Found inWork cat.: Liu, Y. Structural elucidation of biomolecular ions in the gas phase using novel mass spectrometric and computational methods, 2019: abstr. (novel mass spectrometry methods in combination with theoretical computational modeling) p. 73 (computational chemistry)
2010938715: Lewars, E. Computational chemistry, ©2011.
80643914: Journal of computational chemistry, spring 1980.
2005263093: Annual reports in computational chemistry, 2005.
95649607: Methods in computational chemistry, ©1987-
Computational chemistry, via American Chemical Society website, July 8, 2020 (computational chemistry was not generally thought of as its own distinct field of study until 1998, when Walter Kohn and John Pople won the Chemistry Nobel for their work on density functional theory and computational methods in quantum chemistry; Computational chemists use mathematical algorithms, statistics, and large databases to integrate chemical theory and modeling with experimental observations. Some computational chemists create models and simulations of physical processes, and others use statistics and data analysis techniques to extract useful information from large bodies of data. Advances in computer visualization capabilities make it possible for the computational chemist to present complex analyses in a readily understandable form, which they can use to design experiments and new materials and validate the results)
Overview of computational chemistry, via ChemViz website, July 8, 2020 (Computational chemistry is simply the application of chemical, mathematical and computing skills to the solution of interesting chemical problems. It uses computers to generate information such as properties of molecules or simulated experimental results; Computational chemistry has become a useful way to investigate materials that are too difficult to find or too expensive to purchase. It also helps chemists make predictions before running the actual experiments so that they can be better prepared for making observations; computational chemistry is a branch of chemistry that generates data which complements experimental data on the structures, properties and reactions of substances)
Sherrill, C.D. Chemistry 4681 module: Electronic structure of small molecules background handout, via The Sherrill Group, School of Chemistry and Biochemistry, Georgia Institute of Technology website, July 8, 2020 (Computational chemistry; the use of computers to make chemical predictions; there are two main branches of computational chemistry: one is based on classical mechanics, and the other is based on quantum mechanics)