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Computational and Theoretical Chemistry is a peer-reviewed scientific journal published by Elsevier. It was established in 1985 as Journal of Molecular Structure: THEOCHEM, a spin-off of the Journal of Molecular Structure. It obtained its current name in 2011 and covers molecular structure in theoretical chemistry.
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 ]
The World Association of Theoretical and Computational Chemists (WATOC) is a scholarly association founded in 1982 "in order to encourage the development and application of theoretical methods" in chemistry, particularly theoretical chemistry and computational chemistry. [1]
This is a list of notable scientific, technical and general interest periodicals published by Elsevier or one of its imprints or subsidiary companies. Contents A
Heinemann (later Elsevier), 1st Ed 1984, 2nd Ed 1997; Description: Unique comprehensive descriptive coverage of all the elements and their compounds, with a strong focus on 'real life' and industrial applications. Importance: The most comprehensive one-volume text on inorganic chemistry available; a worthy successor to Taylor and Irving (see ...
Kenichi Fukui (1918–1998), Japanese theoretical chemist, 1981 Nobel Prize in Chemistry winner for theories of chemical reactivity Richard A. Friesner (1952–), developer of Jaguar Laura Gagliardi (1968–), known for her work on the development of electronic structure methods and their use for understanding complex chemical systems
He has published about 290 peer-reviewed papers and review chapters in computational and theoretical chemistry, which have collected over 11,000 citations. [ 1 ] [ 5 ] In 2007, Boyd co-edited The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design. [ 6 ]
Michael Bühl is a professor of Computational and Theoretical Chemistry in the School of Chemistry, University of St. Andrews. He has published work on the performance of various density functionals , [ 1 ] modelling thermal and medium effects, [ 2 ] [ 3 ] transition-metal NMR of metalloenzymes, [ 4 ] modelling of homogeneous catalysis , [ 5 ...