© 2012

Multiscale Molecular Methods in Applied Chemistry

  • Barbara Kirchner
  • Jadran Vrabec

Part of the Topics in Current Chemistry book series (TOPCURRCHEM, volume 307)

Table of contents

  1. Front Matter
    Pages i-xii
  2. Andres Jaramillo-Botero, Robert Nielsen, Ravi Abrol, Julius Su, Tod Pascal, Jonathan Mueller et al.
    Pages 1-42
  3. Barbara Kirchner, Philipp J. di Dio, Jürg Hutter
    Pages 109-153
  4. Christopher D. Daub, Dusan Bratko, Alenka Luzar
    Pages 155-179
  5. Gabriela Guevara-Carrion, Hans Hasse, Jadran Vrabec
    Pages 201-249
  6. Luigi Delle Site, Christian Holm, Nico F. A. van der Vegt
    Pages 251-294
  7. Hossein Ali Karimi-Varzaneh, Florian Müller-Plathe
    Pages 295-321
  8. Back Matter
    Pages 323-326

About this book


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 Hybrid Approach to Simulating Gas–Liquid Interactions F. J. Keil Multiscale Modelling in Computational Heterogeneous Catalysis B. Kirchner P. J. di Dio J. Hutter Real-World Predictions from Ab Initio Molecular Dynamics Simulations C. D. Daub D. Bratko A. Luzar Nanoscale Wetting Under Electric Field from Molecular Simulations J. L. Rafferty J. I. Siepmann M. R. Schure Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales G. Guevara-Carrion H. Hasse J. Vrabec.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields


Course-grained modelling Gas –liquid interaction simulation Hierarchically structured materials Mesoporous materials Modeling aqueous electrolytes Modeling aqueous polyelectrolytes Multiscale molecular methods Nanoscale wetting Post-Hartree-Fock methods QM/MM

Editors and affiliations

  • Barbara Kirchner
    • 1
  • Jadran Vrabec
    • 2
  1. 1.Wilhelm-Oswald Institut für, Physikalische und Theoretische ChemieUniversität LeipzigLeipzigGermany
  2. 2., Lehrstuhl für Thermodynamik und EnergietUniversität PaderbornPaderbornGermany

Bibliographic information

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