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Practical Aspects of Computational Chemistry IV

  • Book
  • © 2016

Overview

Editors:
  1. Jerzy Leszczynski

    1. Dept of Chemistry, Jackson State Univ, Jackson, USA

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  2. Manoj K. Shukla

    1. US Army Engr Research & Development, Jackson State University, Vicksburg, USA

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    You can also search for this editor in PubMed   Google Scholar

  • Contains contributions from researchers working in Computational Chemistry and Material Science research

  • Provides up to date information on topical areas of current interest

  • Spans several fields from molecular systems to bulk structures

  • Includes supplementary material: sn.pub/extras

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Table of contents (12 chapters)

  1. Front Matter

    Pages i-viii
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  2. Relativistic Effects and Quantum Electrodynamics in Chemistry

    • Maria Barysz
    Pages 1-24

  3. How Can One Locate the Global Energy Minimum for Hydrogen-Bonded Clusters?

    • Sergey Kazachenko, Ajit J. Thakkar
    Pages 25-55

  4. Optical Parameters of \(\pi \)-Conjugated Oligomer Chains from the Semiempirical Local Coupled-Cluster Theory

    • Anton B. Zakharov, Vladimir V. Ivanov, Ludwik Adamowicz
    Pages 57-102

  5. A Critical Look at Methods for Calculating Charge Transfer Couplings Fast and Accurately

    • Pablo Ramos, Marc Mankarious, Michele Pavanello
    Pages 103-134

  6. Methods for Computing Ro-vibrational Energy Levels

    • Tucker Carrington
    Pages 135-149

  7. Effectively Unpaired Electrons for Singlet States: From Diatomics to Graphene Nanoclusters

    • Anatoliy V. Luzanov
    Pages 151-206

  8. In Silico Assembly of Carbon-Based Nanodevices

    • Alfredo D. Bobadilla, Jorge M. Seminario
    Pages 207-232

  9. Computational Mechanochemistry

    • Przemyslaw Dopieralski, Zdzislaw Latajka
    Pages 233-243

  10. Hydrogen Bond and Other Lewis Acid–Lewis Base Interactions—Mechanisms of Formation

    • Sławomir J. Grabowski
    Pages 245-277

  11. Iodine Containing Drugs: Complexes of Molecular Iodine and Tri-iodide with Bioorganic Ligands and Lithium Halogenides in Aqueous Solutions

    • Gulnara A. Yuldasheva, Georgii M. Zhidomirov, Jerzy Leszczynski, Aleksandr I. Ilin
    Pages 279-301

  12. Detailed Atomistic Modeling of Si(110) Passivation by Atomic Layer Deposition of Al2O3

    • Andrey A. Rybakov, Alexander V. Larin, Daniel P. Vercauteren, Georgy M. Zhidomirov
    Pages 303-351

  13. 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. Veselinović, Jovana B. Veselinović, Danuta Leszczynska et al.
    Pages 353-396

  14. Back Matter

    Pages 397-398
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Keywords

About this book

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.

Editors and Affiliations

  • Dept of Chemistry, Jackson State Univ, Jackson, USA

    Jerzy Leszczynski

  • US Army Engr Research & Development, Jackson State University, Vicksburg, USA

    Manoj K. Shukla

About the editors

Prof. J Leszczynski - Series Editor of COCH, Prof. of Chem at Jackson State University
Dr. Manoj Shukla, US Army Engineer, R&D Centre

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