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000755409 020__ $$z1489976973
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000755409 24500 $$aPractical aspects of computational chemistry IV$$h[electronic resource] /$$cJerzy Leszczynski, Manoj K. Shukla, editors.
000755409 2463_ $$aPractical aspects of computational chemistry 4
000755409 264_1 $$aNew York :$$bSpringer,$$c[2016]
000755409 264_4 $$c©2016
000755409 300__ $$a1 online resource (viii, 398 pages).
000755409 336__ $$atext$$btxt$$2rdacontent
000755409 337__ $$acomputer$$bc$$2rdamedia
000755409 338__ $$aonline resource$$bcr$$2rdacarrier
000755409 504__ $$aIncludes bibliographical references and index.
000755409 5050_ $$aRelativistic Effects and Quantum Electrodynamics in Chemistry -- How Can One Locate the Global Energy Minimum for Hydrogen-bonded Clusters? -- Optical Parameters of p-Conjugated Oligomer Chains from the Semiempirical Local Coupled-Cluster Theory -- A Critical Look at Methods for Calculating Charge Transfer Couplings Fast and Accurately -- Methods for Computing ro-Vibrational Energy Levels -- Effectively Unpaired Electrons for Singlet States: from Diatomics to Graphene Nanoclusters.-Assembly of Carbon-based Nanodevices -- Computational Mechanochemistry -- Hydrogen Bond and Other Lewis Acid -- Lewis Base Interactions -- Mechanisms of Formation -- Iodine Contained Drugs: Complexes of Molecular Iodine and Tri-iodide with Bioorganic Ligands and Lithium Halogenides in Aqueous Solutions -- Detailed Atomistic Modeling of Si(110) Passivation by Atomic Layer Deposition of Al2O3 -- Development of the Latest Tools for Building up "Nano-QSAR": Quantitative Features -- Property / Activity Relationships (QFPRs/QFARs).
000755409 506__ $$aAccess limited to authorized users.
000755409 520__ $$aThe editors of this volume have compiled an important book that is a useful vehicle for important computational research - in the development of theoretical methodologies and their practical applications. Themes include new methodologies, state-of-the-art computational algorithms and hardware as well as new applications. This volume, Practical Aspects of Computational Chemistry IV, is part of a continuous effort by the editors to document recent progress made by eminent researchers. Most of these chapters have been collected from invited speakers from the annual international meeting: "Current Trends in Computational Chemistry" organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent Theoretical/Computational Chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Certainly, it is not possible to cover all topics related to the Computational Chemistry in a single volume but we hope that the recent contributions in the latest volume of this collection adequately highlight this important scientific area.
000755409 588__ $$aDescription based on print version record.
000755409 650_0 $$aChemistry, Physical and theoretical$$xData processing.
000755409 7001_ $$aLeszczynski, Jerzy,$$d1949-$$eeditor.
000755409 7001_ $$aShukla, Manoj,$$eeditor.
000755409 77608 $$iPrint version:$$tPractical aspects of computational chemistry IV.$$dNew York, [New York] : Springer, c2016$$z9781489976970$$w(DLC)  2016935391
000755409 852__ $$bebk
000755409 85640 $$3SpringerLink$$uhttps://univsouthin.idm.oclc.org/login?url=http://link.springer.com/10.1007/978-1-4899-7699-4$$zOnline Access$$91397441.1
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