LEADER 03548nam 22005655 450 001 9910254044603321 005 20200701104958.0 010 $a3-319-30916-1 024 7 $a10.1007/978-3-319-30916-3 035 $a(CKB)3710000000873195 035 $a(DE-He213)978-3-319-30916-3 035 $a(MiAaPQ)EBC5588342 035 $a(Au-PeEL)EBL5588342 035 $a(OCoLC)959969419 035 $a(PPN)195512898 035 $a(EXLCZ)993710000000873195 100 $a20160920d2016 u| 0 101 0 $aeng 135 $aurnn#008mamaa 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aComputational Chemistry $eIntroduction to the Theory and Applications of Molecular and Quantum Mechanics /$fby Errol G. Lewars 205 $a3rd ed. 2016. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2016. 215 $a1 online resource (XVI, 728 p. 211 illus., 7 illus. in color.) 311 $a3-319-30914-5 327 $a1. 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. 330 $aThis 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. 606 $aChemistry, Physical and theoretical 606 $aChemometrics 606 $aChemical engineering 606 $aTheoretical and Computational Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C25007 606 $aMath. Applications in Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C17004 606 $aIndustrial Chemistry/Chemical Engineering$3https://scigraph.springernature.com/ontologies/product-market-codes/C27000 615 0$aChemistry, Physical and theoretical. 615 0$aChemometrics. 615 0$aChemical engineering. 615 14$aTheoretical and Computational Chemistry. 615 24$aMath. Applications in Chemistry. 615 24$aIndustrial Chemistry/Chemical Engineering. 676 $a541.2 700 $aLewars$b Errol G$4aut$4http://id.loc.gov/vocabulary/relators/aut$01061140 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910254044603321 996 $aComputational Chemistry$92517645 997 $aUNINA