© 2015

Quantum Modeling of Complex Molecular Systems

  • Jean-Louis Rivail
  • Manuel Ruiz-Lopez
  • Xavier Assfeld
  • 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


Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 21)

Table of contents

  1. Front Matter
    Pages i-ix
  2. Nohad Gresh, Krystel El Hage, Elodie Goldwaser, Benoit de Courcy, Robin Chaudret, David Perahia et al.
    Pages 1-49
  3. T. Jiang, J. M. Boereboom, C. Michel, P. Fleurat-Lessard, R. E. Bulo
    Pages 51-91
  4. M. Elena Martín, M. Luz Sánchez, Aurora Muñoz-Losa, Ignacio Fdez. Galván, Manuel A. Aguilar
    Pages 135-152
  5. M. I. Bernal-Uruchurtu, A. Alcaraz Torres, F. A. Batista Romero, R. Hernández-Lamoneda
    Pages 253-274
  6. Marilia T. C. Martins-Costa, Manuel F. Ruiz-López
    Pages 303-324
  7. Xingchen Liu, Baojing Zhou, Farouq Ahmed, Alexander Tkalych, Akira Miyamoto, Dennis R. Salahub
    Pages 415-445
  8. Vincenzo Barone, Enrico Benassi, Ivan Carnimeo
    Pages 447-517
  9. Back Matter
    Pages 519-523

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.


Enzymes Mechanisms Modeling Molecular Dynamics Enzymes Molecular Materials Molecular Modeling Enzymes QM/MM methods Recent Quantum Codes for Very Large Systems

Editors and affiliations

  • Jean-Louis Rivail
    • 1
  • Manuel Ruiz-Lopez
    • 2
  • Xavier Assfeld
    • 3
  1. 1.UMR 7565—SRSMCUniversité de LorraineNancy-VandoeuvreFrance
  2. 2.UMR 7565—SRSMCUniversité de LorraineNancy-VandoeuvreFrance
  3. 3.UMR 7565—SRSMCUniversité de LorraineNancy-VandoeuvreFrance

About the editors

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

Bibliographic information

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