Practical Aspects of Computational Chemistry IV
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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Practical Aspects of Computational Chemistry IV
Practical Aspects of Computational Chemistry IV
Jerzy Leszczynski ⋅ Manoj K. Shukla Editors
Practical Aspects of Computational Chemistry IV
123
Editors Jerzy Leszczynski Department of Chemistry Jackson State University Jackson, MS USA
ISBN 978-1-4899-7697-0 DOI 10.1007/978-1-4899-7699-4
Manoj K. Shukla US Army Engineer Research and Development Vicksburg, MS USA
ISBN 978-1-4899-7699-4
(eBook)
Library of Congress Control Number: 2016935391 © Springer Science+Business Media New York 2016 This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilms or in any other physical way, and transmission or information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar methodology now known or hereafter developed. The use of general descriptive names, registered names, trademarks, service marks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. The publisher, the authors and the editors are safe to assume that the advice and information in this book are believed to be true and accurate at the date of publication. Neither the publisher nor the authors or the editors give a warranty, express or implied, with respect to the material contained herein or for any errors or omissions that may have been made. Printed on acid-free paper This Springer imprint is published by Springer Nature The registered company is Springer Science+Business Media LLC New York
Preface
You are reading the next, most current volume of “Practical Aspects of Computational Chemistry” book series. Four volumes published since 2012 augmented by an initial book: the “Practical Aspects of Computational Chemistry” published in 2009 have established five volume series devoted to the various aspects of computational chemistry that we (Jerzy Leszczynski and Manoj Shukla) are pleased to bring to you over the last few years. This volume covers recent developments and current applications covering nanomaterials, hydrogen-bonded clusters, semiempirical local coupled-cluster theory, charge-transfer coupling, ro-vibrational energy levels, relativistic effects and quantum electrodynamics in chemistry, mechanochemistry, passivation on metal oxide surfaces, and nano-QSAR. The state-of-the-science research reviews covering the current volume are distributed in 12 chapters. Chapter 1 contributed by Barysz provides an overview of applications of relativistic effects and quantum electrodynamics in solving chemical problems such as predicting reliable X-ray spectra. Chapter 2 discusses an efficient algorithm to locate global energy minima of hydrogen-bonded clusters containing up to 55 water molecules and is written by Kazachenko and Thakk
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