國立虎尾科技大學 |

Practical Aspects of Computational Chemistry IV

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Practical Aspects of Computational Chemistry IV/ edited by Jerzy Leszczynski, Manoj K. Shukla.
other author:	Leszczynski, Jerzy.
Description:	VIII, 398 p. 142 illus., 87 illus. in color.online resource. :
Contained By:	Springer Nature eBook
Subject:	Chemistry, Physical and theoretical. -
Online resource:	https://doi.org/10.1007/978-1-4899-7699-4
ISBN:	9781489976994

Practical Aspects of Computational Chemistry IV
Practical Aspects of Computational Chemistry IV[electronic resource] /edited by Jerzy Leszczynski, Manoj K. Shukla. - 1st ed. 2016. - VIII, 398 p. 142 illus., 87 illus. in color.online resource.

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:

557299
Chemistry, Physical and theoretical.

LC Class. No.: QD450-801

Dewey Class. No.: 541.2

Practical Aspects of Computational Chemistry IV
LDR:03555nam a22003975i 4500 001 981772
003 DE-He213
005 20200706113534.0
007 cr nn 008mamaa
008 201211s2016 xxu| s |||| 0|eng d
020 $a 9781489976994 $9 978-1-4899-7699-4
024 7 $a 10.1007/978-1-4899-7699-4 $2 doi
035 $a 978-1-4899-7699-4
050 4 $a QD450-801
072 7 $a PNRP $2 bicssc
072 7 $a SCI013050 $2 bisacsh
072 7 $a PNRP $2 thema
082 0 4 $a 541.2 $2 23
245 1 0 $a Practical Aspects of Computational Chemistry IV $h [electronic resource] / $c edited by Jerzy Leszczynski, Manoj K. Shukla.
250 $a 1st ed. 2016.
264 1 $a New York, NY : $b Springer US : $b Imprint: Springer, $c 2016.
300 $a VIII, 398 p. 142 illus., 87 illus. in color. $b online resource.
336 $a text $b txt $2 rdacontent
337 $a computer $b c $2 rdamedia
338 $a online resource $b cr $2 rdacarrier
347 $a text file $b PDF $2 rda
505 0 $a 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).
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.
650 0 $a Chemistry, Physical and theoretical. $3 557299
650 0 $a Materials—Surfaces. $3 1253588
650 0 $a Thin films. $3 560219
650 0 $a Physical chemistry. $3 1148725
650 1 4 $a Theoretical and Computational Chemistry. $3 670313
650 2 4 $a Surfaces and Interfaces, Thin Films. $3 671207
650 2 4 $a Physical Chemistry. $3 668972
700 1 $a Leszczynski, Jerzy. $4 edt $4 http://id.loc.gov/vocabulary/relators/edt $3 883953
700 1 $a Shukla, Manoj K. $4 edt $4 http://id.loc.gov/vocabulary/relators/edt $3 883954
710 2 $a SpringerLink (Online service) $3 593884
773 0 $t Springer Nature eBook
776 0 8 $i Printed edition: $z 9781489976970
776 0 8 $i Printed edition: $z 9781489976987
776 0 8 $i Printed edition: $z 9781493979530
856 4 0 $u https://doi.org/10.1007/978-1-4899-7699-4
912 $a ZDB-2-CMS
912 $a ZDB-2-SXC
950 $a Chemistry and Materials Science (SpringerNature-11644)
950 $a Chemistry and Material Science (R0) (SpringerNature-43709)