Topics in Current Chemistry

Multiscale Molecular Methods in Applied Chemistry

Editors: Kirchner, Barbara, Vrabec, Jadran (Eds.)

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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.-

Table of contents (9 chapters)

Table of contents (9 chapters)
  • First-Principles-Based Multiscale, Multiparadigm Molecular Mechanics and Dynamics Methods for Describing Complex Chemical Processes

    Pages 1-42

    Jaramillo-Botero, Andres (et al.)

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

    Pages 43-67

    Yockel, Scott (et al.)

  • Multiscale Modelling in Computational Heterogeneous Catalysis

    Pages 69-107

    Keil, F. J.

  • Real-World Predictions from Ab Initio Molecular Dynamics Simulations

    Pages 109-153

    Kirchner, Barbara (et al.)

  • Nanoscale Wetting Under Electric Field from Molecular Simulations

    Pages 155-179

    Daub, Christopher D. (et al.)

Buy this book

eBook $299.00
price for USA in USD (gross)
  • ISBN 978-3-642-24968-6
  • Digitally watermarked, DRM-free
  • Included format: EPUB, PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $449.99
price for USA in USD
  • ISBN 978-3-642-24967-9
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $379.99
price for USA in USD
  • ISBN 978-3-642-27058-1
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Multiscale Molecular Methods in Applied Chemistry
Editors
  • Barbara Kirchner
  • Jadran Vrabec
Series Title
Topics in Current Chemistry
Series Volume
307
Copyright
2012
Publisher
Springer-Verlag Berlin Heidelberg
Copyright Holder
Springer-Verlag GmbH Berlin Heidelberg
eBook ISBN
978-3-642-24968-6
DOI
10.1007/978-3-642-24968-6
Hardcover ISBN
978-3-642-24967-9
Softcover ISBN
978-3-642-27058-1
Series ISSN
0340-1022
Edition Number
1
Number of Pages
XII, 328
Topics