Challenges and Advances in Computational Chemistry and Physics

Quantum Modeling of Complex Molecular Systems

Editors: Rivail, Jean-Louis, Ruiz-Lopez, Manuel, Assfeld, Xavier (Eds.)

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  • Edited by a well known academic of international distinction
  • Introduces new insights into structure/activity relationships
  • Includes state-of-the-art molecular modelling studies of very large systems
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  • ISBN 978-3-319-21626-3
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Hardcover $249.99
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Softcover $249.99
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  • ISBN 978-3-319-36142-0
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About this book

This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems.

Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.


About the authors

Present status: Emeritus Professor of Theoretical Chemistry, University of Lorraine (Nancy Campus).
Research field: Theoretical modeling of complex molecular systems. Publications (more than 200).

Table of contents (17 chapters)

Table of contents (17 chapters)
  • Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics

    Pages 1-49

    Gresh, Nohad (et al.)

  • Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptive QM/MM

    Pages 51-91

    Jiang, T. (et al.)

  • Recent Progress in Adaptive-Partitioning QM/MM Methods for Born-Oppenheimer Molecular Dynamics

    Pages 93-113

    Pezeshki, Soroosh (et al.)

  • Probing Proton Transfer Reactions in Molecular Dynamics—A Crucial Prerequisite for QM/MM Simulations Using Dissociative Models

    Pages 115-134

    Hofer, Thomas S.

  • Accelerating QM/MM Calculations by Using the Mean Field Approximation

    Pages 135-152

    Martín, M. Elena (et al.)

Buy this book

eBook $189.00
price for USA in USD (gross)
  • ISBN 978-3-319-21626-3
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $249.99
price for USA in USD
  • ISBN 978-3-319-21625-6
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $249.99
price for USA in USD
  • ISBN 978-3-319-36142-0
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Quantum Modeling of Complex Molecular Systems
Editors
  • Jean-Louis Rivail
  • Manuel Ruiz-Lopez
  • Xavier Assfeld
Series Title
Challenges and Advances in Computational Chemistry and Physics
Series Volume
21
Copyright
2015
Publisher
Springer International Publishing
Copyright Holder
Springer International Publishing Switzerland
eBook ISBN
978-3-319-21626-3
DOI
10.1007/978-3-319-21626-3
Hardcover ISBN
978-3-319-21625-6
Softcover ISBN
978-3-319-36142-0
Series ISSN
2542-4491
Edition Number
1
Number of Pages
IX, 523
Topics