Practical Aspects of Computational Chemistry IV
(Sprache: Englisch)
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...
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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.
Inhaltsverzeichnis zu „Practical Aspects of Computational Chemistry IV “
Relativistic Effects and Quantum Electrodynamics in Chemistry, Maria Barysz.- How Can One Locate the GlobalEnergy Minimum for Hydrogen-bonded Clusters?, Sergey Kazachenko and Ajit J. Thakkar.- Optical Parametersof p-Conjugated Oligomer Chains from the Semiempirical Local Coupled-ClusterTheory, Anton B. Zakharov, Vladimir V.Ivanov and Ludwik Adamowicz.- A Critical Look at Methods for Calculating ChargeTransfer Couplings Fast and Accurately, PabloRamos, Marc Mankarious and Michele Pavanello.- Methods for Computing ro-VibrationalEnergy Levels, Tucker Carrington Jr.- Effectively Unpaired Electrons for Singlet States:from Diatomics to Graphene Nanoclusters, A.V. Luzanov.- In Silico Assembly of Carbon-based Nanodevices, AlfredoD. Bobadilla and Jorge M. Seminario.- Computational Mechanochemistry,Przemyslaw Dopieralski and ZdzislawLatajka.- Hydrogen Bond and Other Lewis Acid - Lewis Base Interactions - Mechanismsof Formation, Slawomir J. Grabowski.- IodineContained Drugs: Complexes of Molecular Iodine and Tri-iodide with Bioorganic Ligandsand Lithium Halogenides in Aqueous Solutions, Gulnara A. Yuldasheva, Georgii M. Zhidomirov, Jerzy Leszczynski andAleksandr I. Ilin.- Detailed Atomistic Modeling of Si(110) Passivation by AtomicLayer Deposition of Al2O3, Andrey A. Rybakov, Alexander V. Larin, Daniel P. Vercauteren and GeorgyM. Zhidomirov.- Development of the Latest Tools for Building up "Nano-QSAR":Quantitative Features - Property / Activity Relationships (QFPRs/QFARs) , Andrey A. Toropov, Alla P. Toropova, Karel Nesmerak, Aleksandar M. Veselinovic, Jovana B. Veselinovic, DanutaLeszczynska and Jerzy Leszczynski.Autoren-Porträt von Jerzy Leszczynski, Manoj K. Shukla
Prof. J Leszczynski - Series Editor of COCH, Prof. of Chem at Jackson State University Dr. Manoj Shukla, US Army Engineer, R&D Centre
Bibliographische Angaben
- Autoren: Jerzy Leszczynski , Manoj K. Shukla
- 2016, 1st ed. 2016, VIII, 398 Seiten, 87 farbige Abbildungen, Maße: 17,4 x 24,6 cm, Gebunden, Englisch
- Verlag: Springer, Berlin
- ISBN-10: 1489976973
- ISBN-13: 9781489976970
- Erscheinungsdatum: 05.06.2016
Sprache:
Englisch
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