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001467637 001__ 1467637
001467637 003__ OCoLC
001467637 005__ 20230707003332.0
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001467637 008__ 040412s2003\\\\maua\\\\ob\\\\011\0\eng\d
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001467637 020__ $$a0306483912$$q(electronic bk.)
001467637 020__ $$a9780306483912$$q(electronic bk.)
001467637 020__ $$a9783319309163$$q(electronic bk.)
001467637 020__ $$a3319309161$$q(electronic bk.)
001467637 020__ $$a1402074220
001467637 020__ $$a9781402074226
001467637 020__ $$z1402072856$$q(acid-free paper)
001467637 020__ $$z9781402072857$$q(acid-free paper)
001467637 035__ $$aSP(OCoLC)54933062
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001467637 049__ $$aISEA
001467637 050_4 $$aQD455.3.C64$$bL49 2003eb
001467637 08204 $$a541/.01/13$$222
001467637 1001_ $$aLewars, Errol.
001467637 24510 $$aComputational chemistry :$$bintroduction to the theory and applications of molecular and quantum mechanics /$$cErrol Lewars.
001467637 260__ $$aBoston :$$bKluwer Academic,$$c©2003.
001467637 300__ $$a1 online resource (x, 471 pages) :$$billustrations (some color)
001467637 336__ $$atext$$btxt$$2rdacontent
001467637 337__ $$acomputer$$bc$$2rdamedia
001467637 338__ $$aonline resource$$bcr$$2rdacarrier
001467637 347__ $$atext file$$2rdaft
001467637 504__ $$aIncludes bibliographical references and index.
001467637 5050_ $$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: Literature, software, books and websites -- References -- Index.
001467637 506__ $$aAccess limited to authorized users.
001467637 520__ $$aComputational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hckel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
001467637 588__ $$aDescription based on print version record.
001467637 650_0 $$aComputational chemistry.
001467637 650_0 $$aChemistry, Physical and theoretical$$xComputer simulation.
001467637 650_0 $$aChemistry$$xData processing.
001467637 650_0 $$aQuantum chemistry$$xComputer simulation.
001467637 650_0 $$aMolecular structure$$xComputer simulation.
001467637 650_6 $$aChimie physique et théorique$$xSimulation par ordinateur.
001467637 650_6 $$aChimio-informatique.
001467637 650_6 $$aChimie quantique$$xSimulation par ordinateur.
001467637 650_6 $$aStructure moléculaire$$xSimulation par ordinateur.
001467637 655_0 $$aElectronic books.
001467637 77608 $$iPrint version:$$aLewars, Errol.$$tComputational chemistry.$$dBoston : Kluwer Academic, ©2003$$z1402072856$$w(DLC)  2003544959$$w(OCoLC)52232764
001467637 852__ $$bebk
001467637 85640 $$3Springer Nature$$uhttps://univsouthin.idm.oclc.org/login?url=https://link.springer.com/10.1007/978-3-319-30916-3$$zOnline Access$$91397441.1
001467637 909CO $$ooai:library.usi.edu:1467637$$pGLOBAL_SET
001467637 980__ $$aBIB
001467637 980__ $$aEBOOK
001467637 982__ $$aEbook
001467637 983__ $$aOnline
001467637 994__ $$a92$$bISE