Methods Computational Chemistry Volume (47 results)
Language: English
Published by New York: Plenum Press, 1992. 0306441683, 1992
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1st edn. 8vo. Original pictorial boards (Fine). Pp. xiii + 239 (no inscriptions).
Language: English
Published by New York: Plenum Press, 1987. 0306426455, 1987
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1st edn. 8vo. Original pictorial boards (VG). Pp. xviii + 363 (rear endpapers stained; no inscriptions).
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Hardcover. Condition: Very Good. No Dust Jacket. Exlibrary with usual library markings. Lacks disk. ; 291 pages.
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Condition: New. In English.
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Paperback. Condition: Brand New. reprint edition. 260 pages. 9.02x5.98x0.60 inches. In Stock.
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Hardcover. Condition: Very Good. Book has some light rubbing, small tear at top of spine. otherwise quite nice, very and bright, with a tight binding and clean pages.
Language: English
Published by Royal Society of Chemistry, 2016
Series: Chemical Biology, Book 10 of 25. Book 10 of 25 - Chemical Biology
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Taschenbuch. Condition: Neu. Methods in Computational Chemistry | Volume 2 Relativistic Effects in Atoms and Molecules | Stephen Wilson | Taschenbuch | xiv | Englisch | 2011 | Springer | EAN 9781461280446 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]sprin…ger[dot]com | Anbieter: preigu.
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Taschenbuch. Condition: Neu. Methods in Computational Chemistry | Volume 3: Concurrent Computation in Chemical Calculations | Stephen Wilson | Taschenbuch | xiii | Englisch | 2013 | Springer | EAN 9781461574187 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at…]springer[dot]com | Anbieter: preigu.
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Taschenbuch. Condition: Neu. Druck auf Anfrage Neuware - Printed after ordering - Thisvolume isdevotedtomethodsfor thestudyoftheeffectsofrelativity on theelectronicstructure ofatomsand molecules. The accurate descrip tionofrelativisticeffectsinheavyatomshaslongbeenrecognizedasoneof the central problems ofatomic physics. Contempo…rary relativistic atomic structure calculations can be performed almost routinely. Recent years have seen agrowinginterestin thestudyoftheeffects ofrelativityon the structureofmolecules. Even for molecularsystemscontainingatoms from thesecondrowoftheperiodictable theenergyassociatedwith relativistic effects is often larger than that arising from electron correlation. For moleculescontainingheavieratoms relativistic effects become increasingly important,andforsystemscontainingveryheavyatomsrelativityisknown todominatemanychemicalproperties. In this volum~, one of the pioneers of relativistic atomic structure calculations,Ian P. Grant,providesadetailedsurveyofthecomputational techniquesemployedincontemporarystudiesoftheeffectsofrelativityon atomicstructure. Thisisanareaofresearchinwhichcalculationscanoften lead to a particularly impressive degreeofagreement between theoryand experiment. Furthermore, theseatomicstudies haveprovided manyofthe foundations of a fully relativistic quantum chemistry. However, the spherical symmetry ofatoms allows significantsimplificationsto bemade in their quantum mechanical treatment, simplifications which are not possibleinstudiesofmolecules. Inparticular, as is wellknown from non relativistictheoriesofmolecularelectronicstructure,itisalmostobligatory to invoke the algebraic approximation in molecular work and use finite basis set expansions. The problem of describing relativistic effects in molecules is addressed in Chapter2 by Stephen Wilson. This chapter is devotedtoab initiorelativisticmolecularstructurecalculationsinwhichall electrons are explicitly considered. The problem of induding relativistic effects in molecular studies is also addressed in Chapters3 and 4. In Chapter 3, Odd Gropen describes the use of relativistic effective core ix x Preface potentials in calculations on molecular systems involving heavy atoms. This approach can lead to more tractable algorithms than the methods described in Chapter2 and thus significantly extends the range of applications. The use of semiempirical methods has yielded a wealth of informationabouttheinfluenceofrelativityonthechemistryoftheheavier elements. Thisimportantarea is reviewed inChapter4 by Pekka Pyykk6. Finally, inChapter5, Harry M.
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Taschenbuch. Condition: Neu. Druck auf Anfrage Neuware - Printed after ordering - Recent years have seen the proliferation of new computer designs that employ parallel processing in one form or another in order to achieve maximum performance. Although the idea of improving the performance of computing machines by carrying out pa…rts of the computation concurrently is not new (indeed, the concept was known to Babbage ), such machines have, until fairly recently, been confined to a few specialist research laboratories. Nowadays, parallel computers are commercially available and they are finding a wide range of applications in chemical calculations. The purpose of this volume is to review the impact that the advent of concurrent computation is already having, and is likely to have in the future, on chemical calculations. Although the potential of concurrent computation is still far from its full realization, it is already clear that it may turn out to be second in importance only to the introduction of the electronic digital computer itself.
Language: English
Published by Royal Society of Chemistry, 2016
Series: Chemical Biology, Book 10 of 25. Book 10 of 25 - Chemical Biology
- Hardcover
Seller: Biblios, frankfurt am main, HESSE, GermanyBiblios
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Taschenbuch. Condition: Neu. Neuware.
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Condition: Sehr gut. Zustand: Sehr gut | Seiten: 256 | Sprache: Englisch | Produktart: Bücher | This book provides a comprehensive account, from first principles, of the methods of numerical quantum mechanics, beginning with formulations and fundamental postulates. The development continues with that of the Hamiltonian and angul…ar momentum operators, and with methods of approximating the solutions of the Schroedinger equation with variational and perturbation methods.Chapter 3 is a description of the Hartree-Fock self-consistent field method, which is developed systematically for atoms. The Born-Oppenheimer approximation is introduced, and the numerical methods presented one by one thereafter in a logically consistent way that should be accessible to undergraduates. These include LCAO, Hartree-Fock-SCF method for molecules, Roothaan LCAO-MO-SCF method, and electron correlation energy.Chapter 4 is devoted to the more sophisticated computational methods in quantum chemistry, with an introduction to topics that include: the zero differential overlap approximation; Huckel MO theory of conjugated molecules; Pariser-Parr-Pople MO method; extended Huckel theory; neglect of differential overlap methods; invariance in space requirements; CNDO; INDO; NDDO; MINDO; MNDO; AM1; MNDO-PM3; SAM1; SINDO1; CNDO/S; PCILO, Xα; and ab initio methods.This is followed by an introduction to Moller-Plesset perturbation theory of many electrons, and coupled perturbed Hartree Fock theory, with a description of the coupled cluster method. Finally Chapter 5 applies these methods to problems of contemporary interest.The book is designed to be a junior/senior level text in computational quantum mechanics, suitable for undergraduates and graduates in chemistry, physics, computer science, and associated disciplines.
Language: English
Published by Academic Press 2011-10-01, 2011
Series: Advances in Protein Chemistry and Structural Biology, Book 11 of 54. Book 11 of 54 - Advances in Protein Chemistry and Structural Biology
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Language: English
Published by Academic Press 2016-08-31, 2016
Series: Advances in Protein Chemistry and Structural Biology, Book 34 of 54. Book 34 of 54 - Advances in Protein Chemistry and Structural Biology
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