Computational chemistry is a rapidly developing discipline. This is due to the development of faster algorithms and the increasing power of computers. This book explores the novel applications of these computational tools by focusing on studies which feature chemical and biochemical reactions at various scales and environments. Kinetics and Dynamics: from Nano- to Bio-Scale presents numerous examples which range from simple reactions in the gas phase to polymerization to complex biochemical systems. The reader is shown how the complexity of these systems necessitates the use of different theoretical approaches and methodologies hence broadening our understanding of these fundamental phenomena.
This book provides contemporary and comprehensive reference material. It is useful for graduate students as well as independent scientists either entering the field of computational chemistry for the first time or those who are aiming to augment their expertise.
Kinetics and Dynamics CHALLENGES AND ADVANCES IN COMPUTATIONAL CHEMISTRY AND PHYSICS Volume 12 Series Editor: JERZY LESZCZYNSKI Department of Chemistry, Jackson State University, U.S.A. For further volumes: http://www.springer.com/series/6918 Kinetics and Dynamics From Nano- to Bio-Scale Edited by Piotr Paneth Technical University of Lodz, Poland Agnieszka Dybala-Defratyka Technical University of Lodz, Poland Editors Prof. Piotr Paneth Technical University of Lodz Inst. Applied Radiation Chemistry Faculty of Chemistry Zeromskiego 116 90-924 Lodz Poland
[email protected] Dr. Agnieszka Dybala-Defratyka Technical University of Lodz Inst. Applied Radiation Chemistry Faculty of Chemistry Zeromskiego 116 90-924 Lodz Poland
[email protected] ISBN 978-90-481-3033-7 e-ISBN 978-90-481-3034-4 DOI 10.1007/978-90-481-3034-4 Springer Dordrecht Heidelberg London New York Library of Congress Control Number: 2010932677 # Springer Science+Business Media B.V. 2010 No part of this work may be reproduced, stored in a retrieval system, or transmitted in any form or by any means, electronic, mechanical, photocopying, microfilming, recording or otherwise, without written permission from the Publisher, with the exception of any material supplied specifically for the purpose of being entered and executed on a computer system, for exclusive use by the purchaser of the work. Cover design: WMXDesign GmbH Printed on acid-free paper Springer is part of Springer Science+Business Media (www.springer.com) PREFACE Advances in computer hardware together with recent enormous progress in linear scaling algorithms and developments in theory make molecular modeling attractive research tool for various fields starting from gas-phase reactivity of simple chemical molecules, through nanochemistry, to enzymology and pharmacology. Studies of kinetics and dynamics frequently involve modeling of the short-lived intermediates and transition states. These studies are conceptually demanding and are still stirring the scientific community. A compilation of reviews from different but related fields collected together in this