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Leszczynski, Jerzy

Practical Aspects of Computational Chemistry IV

Leszczynski, Jerzy - Practical Aspects of Computational Chemistry IV, ebook

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ISBN: 9781489976994
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Table of contents

1. Relativistic Effects and Quantum Electrodynamics in Chemistry
Maria Barysz

2. How Can One Locate the Global Energy Minimum for Hydrogen-Bonded Clusters?
Sergey Kazachenko, Ajit J. Thakkar

3. Optical Parameters of pi


?


-Conjugated Oligomer Chains from the Semiempirical Local Coupled-Cluster Theory
Anton B. Zakharov, Vladimir V. Ivanov, Ludwik Adamowicz

4. A Critical Look at Methods for Calculating Charge Transfer Couplings Fast and Accurately
Pablo Ramos, Marc Mankarious, Michele Pavanello

5. Methods for Computing Ro-vibrational Energy Levels
Tucker Carrington

6. Effectively Unpaired Electrons for Singlet States: From Diatomics to Graphene Nanoclusters
Anatoliy V. Luzanov

7. In Silico Assembly of Carbon-Based Nanodevices
Alfredo D. Bobadilla, Jorge M. Seminario

8. Computational Mechanochemistry
Przemyslaw Dopieralski, Zdzislaw Latajka

9. Hydrogen Bond and Other Lewis Acid–Lewis Base Interactions—Mechanisms of Formation
S?awomir J. Grabowski

10. 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

11. 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

12. 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. Veselinovi?, Jovana B. Veselinovi?, Danuta Leszczynska, Jerzy Leszczynski

Keywords: Chemistry, Theoretical and Computational Chemistry, Surfaces and Interfaces, Thin Films, Physical Chemistry

Editor
 
Publisher
Springer
Publication year
2016
Language
en
Edition
1
Category
Natural Sciences
Format
Ebook
eISBN (PDF)
9781489976994
Printed ISBN
978-1-4899-7697-0

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