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Practical aspects of computational chemistry IV[electronic resource] /

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
杜威分類號:	541.0285
書名/作者:	Practical aspects of computational chemistry IV/ edited by Jerzy Leszczynski, Manoj K. Shukla.
其他作者:	Leszczynski, Jerzy.
出版者:	Boston, MA : : Springer US :, 2016.
面頁冊數:	viii, 398 p. : : ill., digital ;; 24 cm.
Contained By:	Springer eBooks
標題:	Chemistry, Physical and theoretical - Data processing.
標題:	Chemistry.
標題:	Theoretical and Computational Chemistry.
標題:	Surfaces and Interfaces, Thin Films.
標題:	Physical Chemistry.
ISBN:	9781489976994
ISBN:	9781489976970
內容註:	Relativistic 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)
摘要、提要註:	The 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.
電子資源:	http://dx.doi.org/10.1007/978-1-4899-7699-4

Practical aspects of computational chemistry IV[electronic resource] /
Practical aspects of computational chemistry IV[electronic resource] /edited by Jerzy Leszczynski, Manoj K. Shukla. - Boston, MA :Springer US :2016. - viii, 398 p. :ill., digital ;24 cm.

Relativistic 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)

The 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.

ISBN: 9781489976994

Standard No.: 10.1007/978-1-4899-7699-4doiSubjects--Topical Terms:

625079
Chemistry, Physical and theoretical
--Data processing.

LC Class. No.: QD455.3.E4

Dewey Class. No.: 541.0285

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520 $a The 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.
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