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Methods Computational Chemistry by Stephen Wilson (75 results)
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Hardcover. Condition: Very Good. No Jacket. Former library book; May have limited writing in cover pages. Pages are unmarked. ~ ThriftBooks: Read More, Spend Less 1.01.
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METHODS IN COMPUTATIONAL CHEMISTRY Volume 4 Molecular Vibrations
Published by New York: Plenum Press, 1992. 0306441683, 1992
ISBN 10: 0306441683 ISBN 13: 9780306441684
Language: English
Seller: Rothwell & Dunworth (ABA, ILAB), Dulverton, United Kingdom
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First Edition
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Add to basket1st edn. 8vo. Original pictorial boards (Fine). Pp. xiii + 239 (no inscriptions).
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METHODS IN COMPUTATIONAL CHEMISTRY Volume 1 Electron Correlation in Atoms and Molecules
Published by New York: Plenum Press, 1987. 0306426455, 1987
ISBN 10: 0306426455 ISBN 13: 9780306426452
Language: English
Seller: Rothwell & Dunworth (ABA, ILAB), Dulverton, United Kingdom
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First Edition
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Add to basket1st edn. 8vo. Original pictorial boards (VG). Pp. xviii + 363 (rear endpapers stained; no inscriptions).
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Hardcover. Condition: Very Good. Dust Jacket Condition: No Dust Jacket. Exlibrary with usual library markings. ; 349 pages.
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Hardcover. Condition: Very Good. Dust Jacket Condition: No Dust Jacket. Exlibrary with usual library markings. ; 239 pages.
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Hardcover. Condition: Very Good. Dust Jacket Condition: No Dust Jacket. Exlibrary with usual library markings. Lacks disk. ; 291 pages.
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Methods in Computational Chemistry: Volume 1 Electron Correlation in Atoms and Molecules
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Methods in Computational Chemistry: Volume 3: Concurrent Computation in Chemical Calculations
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Methods in Computational Chemistry: Volume 2 Relativistic Effects in Atoms and Molecules
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Condition: New. pp. 264.
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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.
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Add to basketPaperback. Condition: Brand New. reprint edition. 260 pages. 9.02x5.98x0.60 inches. In Stock.
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Add to basketPaperback. Condition: Brand New. reprint edition. 320 pages. 9.02x5.98x0.71 inches. In Stock.
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Add to basketTaschenbuch. 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 parts 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.
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Add to basketTaschenbuch. 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. Contemporary 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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Methods in Computational Chemistry
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