Multiscale Molecular Methods in Applied Chemistry
A. Jaramillo-Botero R. Nielsen R. Abrol J. Su T. Pascal J. Mueller W. A. Goddard First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes S. Yockel G. C. Schatz Dynamic QM/MM: A Hy
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Topics in Current Chemistry
Editorial Board: K.N. Houk C.A. Hunter M.J. Krische J.-M. Lehn S.V. Ley M. Olivucci J. Thiem M. Venturi P. Vogel C.-H. Wong H. Wong H. Yamamoto l
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Topics in Current Chemistry Recently Published and Forthcoming Volumes
Multiscale Molecular Methods in Applied Chemistry Volume Editors: Barbara Kirchner, Jadran Vrabec Vol. 307, 2012 Solid State NMR Volume Editor: Jerry C. C. Chan Vol. 306, 2012 Prion Proteins Volume Editor: Jo¨rg Tatzelt Vol. 305, 2011 Microfluidics: Technologies and Applications Volume Editor: Bingcheng Lin Vol. 304, 2011 Photocatalysis Volume Editor: Carlo Alberto Bignozzi Vol. 303, 2011 Computational Mechanisms of Au and Pt Catalyzed Reactions Volume Editors: Elena Soriano, Jose´ Marco-Contelles Vol. 302, 2011 Reactivity Tuning in Oligosaccharide Assembly Volume Editors: Bert Fraser-Reid, J. Cristo´bal Lo´pez Vol. 301, 2011 Luminescence Applied in Sensor Science Volume Editors: Luca Prodi, Marco Montalti, Nelsi Zaccheroni Vol. 300, 2011 Chemistry of Opioids Volume Editor: Hiroshi Nagase Vol. 299, 2011
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Multiscale Molecular Methods in Applied Chemistry
Volume Editors: Barbara Kirchner Jadran Vrabec
With Contributions by R. Abrol D. Bratko C.D. Daub L. Della Site P.J. di Dio W.A. Goddard III G. Guevara-Carrion H. Hasse C. Holm J. Hutter A. Jaramillo-Botero H.A. Karimi-Varzaneh F.J. Keil B. Kirchner A. Luzar J. Mueller F. Mu¨ller-Plathe R. Nielsen T. Pascal J.L. Rafferty G.C. Schatz M.R. Schure J.I. Siepmann J. Su J. Vrabec N.F.A. van der Vegt S. Yockel
Editors Prof. Barbara Kirchner Wilhelm-Ostwald Institute of Physical and Theoretical Chemistry University of Leipzig Linne´str. 2 04103 Leipzig Germany [email protected]
Prof. Jadran Vrabec Thermodynamics and Energy Technology University of Paderborn Warburger Str. 100 33098 Paderborn Germany [email protected]
ISSN 0340-1022 e-ISSN 1436-5049 ISBN 978-3-642-24967-9 e-ISBN 978-3-642-24968-6 DOI 10.1007/978-3-642-24968-6 Springer Heidelberg Dordrecht London New Yor
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