03548nam 22005655 450 991025404460332120200701104958.03-319-30916-110.1007/978-3-319-30916-3(CKB)3710000000873195(DE-He213)978-3-319-30916-3(MiAaPQ)EBC5588342(Au-PeEL)EBL5588342(OCoLC)959969419(PPN)195512898(EXLCZ)99371000000087319520160920d2016 u| 0engurnn#008mamaatxtrdacontentcrdamediacrrdacarrierComputational Chemistry Introduction to the Theory and Applications of Molecular and Quantum Mechanics /by Errol G. Lewars3rd ed. 2016.Cham :Springer International Publishing :Imprint: Springer,2016.1 online resource (XVI, 728 p. 211 illus., 7 illus. in color.)3-319-30914-5 1. An Outline of What Computational Chemistry is All About -- 2. The Concept of the Potential Energy Surface -- 3. Molecular Mechanics -- 4. Introduction to Quantum Mechanics in Computational Chemistry -- 5. Ab Initio Calculations -- 6. Semiempirical Calculations -- 7. Density Functional Calculations -- 8. Some “Special” Topics -- 9. Selected Literature Highlights, Books, Websites, Software and Hardware -- Suggested Answers to Harder Questions -- Index.This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book.Chemistry, Physical and theoreticalChemometricsChemical engineeringTheoretical and Computational Chemistryhttps://scigraph.springernature.com/ontologies/product-market-codes/C25007Math. Applications in Chemistryhttps://scigraph.springernature.com/ontologies/product-market-codes/C17004Industrial Chemistry/Chemical Engineeringhttps://scigraph.springernature.com/ontologies/product-market-codes/C27000Chemistry, Physical and theoretical.Chemometrics.Chemical engineering.Theoretical and Computational Chemistry.Math. Applications in Chemistry.Industrial Chemistry/Chemical Engineering.541.2Lewars Errol Gauthttp://id.loc.gov/vocabulary/relators/aut1061140MiAaPQMiAaPQMiAaPQBOOK9910254044603321Computational Chemistry2517645UNINA