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Multiscale Molecular Methods in Applied Chemistry

  • Book
  • © 2012

Overview

Editors:
  1. Barbara Kirchner

    1. Wilhelm-Oswald Institut für, Physikalische und Theoretische Chemie, Universität Leipzig, Leipzig, Germany

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  2. Jadran Vrabec

    1. , Lehrstuhl für Thermodynamik und Energiet, Universität Paderborn, Paderborn, Germany

    View editor publications

    You can also search for this editor in PubMed   Google Scholar

  • This series presents critical reviews of the present position and future trends in modern chemical research
  • Short and concise reports on chemistry
  • Each written by the world renowned experts
  • Still valid and useful after 5 or 10 years
  • More information as well as the electronic version of the whole content available at: springerlink.com
  • Includes supplementary material: sn.pub/extras

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

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Table of contents (9 chapters)

  1. Front Matter

    Pages i-xii
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  2. First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes

    • Andres Jaramillo-Botero, Robert Nielsen, Ravi Abrol, Julius Su, Tod Pascal, Jonathan Mueller et al.
    Pages 1-42

  3. Dynamic QM/MM: A Hybrid Approach to Simulating Gas-Liquid Interactions

    • Scott Yockel, George C. Schatz
    Pages 43-67

  4. Multiscale Modelling in Computational Heterogeneous Catalysis

    • F. J. Keil
    Pages 69-107

  5. Real-World Predictions from Ab Initio Molecular Dynamics Simulations

    • Barbara Kirchner, Philipp J. di Dio, Jürg Hutter
    Pages 109-153

  6. Nanoscale Wetting Under Electric Field from Molecular Simulations

    • Christopher D. Daub, Dusan Bratko, Alenka Luzar
    Pages 155-179

  7. Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales

    • Jake L. Rafferty, J. Ilja Siepmann, Mark R. Schure
    Pages 181-200

  8. Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields

    • Gabriela Guevara-Carrion, Hans Hasse, Jadran Vrabec
    Pages 201-249

  9. Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes

    • Luigi Delle Site, Christian Holm, Nico F. A. van der Vegt
    Pages 251-294

  10. Coarse-Grained Modeling for Macromolecular Chemistry

    • Hossein Ali Karimi-Varzaneh, Florian Müller-Plathe
    Pages 295-321

  11. Back Matter

    Pages 323-326
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Keywords

About this book

First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes, by A. Jaramillo-Botero, R. Nielsen, R. Abrol, J. Su, T. Pascal, J. Mueller and W. A. Goddard.- Dynamic QM/MM: A Hybrid Approach to Simulating Gas–Liquid Interactions, by S. Yockel and G. C. Schatz.- Multiscale Modelling in Computational Heterogeneous Catalysis, by F. J. Keil.- Real-World Predictions from Ab Initio Molecular Dynamics Simulations, by B. Kirchner, P. J. di Dio and J. Hutter.- Nanoscale Wetting Under Electric Field from Molecular Simulations, by C. D. Daub, D. Bratko and A. Luzar.- Molecular Simulations of Retention in Chromatographic Systems: Use of Biased Monte Carlo Techniques to Access Multiple Time and Length Scales, by J. L. Rafferty, J. I. Siepmann, M. R. Schure.- Thermodynamic Properties for Applications in Chemical Industry via Classical Force Fields, by G. Guevara-Carrion, H. Hasse and J. Vrabec.- Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes, by L. Delle Site, C. Holm and N. F. A. van der Vegt.- Coarse-Grained Modeling for Macromolecular Chemistry, by H. A. Karimi-Varzaneh and F. Müller-Plathe.-

Editors and Affiliations

  • Wilhelm-Oswald Institut für, Physikalische und Theoretische Chemie, Universität Leipzig, Leipzig, Germany

    Barbara Kirchner

  • , Lehrstuhl für Thermodynamik und Energiet, Universität Paderborn, Paderborn, Germany

    Jadran Vrabec

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