Practical Aspects of Computational Chemistry IV

ISBN-13: 9781493979530 / Angielski / Miękka / 2018 / 398 str.

Jerzy Leszczynski; Manoj K. Shukla

Spis treści

Relativistic Effects and Quantum Electrodynamics in Chemistry, Maria Barysz.- How Can One Locate the Global Energy Minimum for Hydrogen-bonded Clusters?, Sergey Kazachenko and Ajit J. Thakkar.- Optical Parameters of p-Conjugated Oligomer Chains from the Semiempirical Local Coupled-Cluster Theory, Anton B. Zakharov, Vladimir V. Ivanov and Ludwik Adamowicz.- A Critical Look at Methods for Calculating Charge Transfer Couplings Fast and Accurately, Pablo Ramos, Marc Mankarious and Michele Pavanello.- Methods for Computing ro-Vibrational Energy 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, Alfredo D. Bobadilla and Jorge M. Seminario.- Computational Mechanochemistry, Przemyslaw Dopieralski and Zdzislaw Latajka.- Hydrogen Bond and Other Lewis Acid – Lewis Base Interactions – Mechanisms of Formation, Sławomir J. Grabowski.- Iodine Contained 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 and Aleksandr I. Ilin.- Detailed Atomistic Modeling of Si(110) Passivation by Atomic Layer Deposition of Al₂O_3, Andrey A. Rybakov, Alexander V. Larin, Daniel P. Vercauteren and Georgy M. 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. Veselinović, Jovana B. Veselinović, Danuta Leszczynska and Jerzy Leszczynski.

O autorze

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

Blurb

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.