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  • © 2015

Quantum Modeling of Complex Molecular Systems

  • 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
  • Includes supplementary material: sn.pub/extras

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

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Table of contents (17 chapters)

  1. Front Matter

    Pages i-ix
  2. Addressing the Issues of Non-isotropy and Non-additivity in the Development of Quantum Chemistry-Grounded Polarizable Molecular Mechanics

    • Nohad Gresh, Krystel El Hage, Elodie Goldwaser, Benoit de Courcy, Robin Chaudret, David Perahia et al.
    Pages 1-49
  3. Proton Transfer in Aqueous Solution: Exploring the Boundaries of Adaptive QM/MM

    • T. Jiang, J. M. Boereboom, C. Michel, P. Fleurat-Lessard, R. E. Bulo
    Pages 51-91
  4. Accelerating QM/MM Calculations by Using the Mean Field Approximation

    • M. Elena Martín, M. Luz Sánchez, Aurora Muñoz-Losa, Ignacio Fdez. Galván, Manuel A. Aguilar
    Pages 135-152
  5. Towards an Accurate Model for Halogens in Aqueous Solutions

    • M. I. Bernal-Uruchurtu, A. Alcaraz Torres, F. A. Batista Romero, R. Hernández-Lamoneda
    Pages 253-274
  6. Advances in QM/MM Molecular Dynamics Simulations of Chemical Processes at Aqueous Interfaces

    • Marilia T. C. Martins-Costa, Manuel F. Ruiz-López
    Pages 303-324
  7. Multiscale Modelling of In Situ Oil Sands Upgrading with Molybdenum Carbide Nanoparticles

    • Xingchen Liu, Baojing Zhou, Farouq Ahmed, Alexander Tkalych, Akira Miyamoto, Dennis R. Salahub
    Pages 415-445
  8. Computational Spectroscopy in Solution: Methods and Models for Investigating Complex Systems

    • 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.


Editors and Affiliations

  • UMR 7565—SRSMC, Université de Lorraine, Nancy-Vandoeuvre, France

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

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

Buy it now

Buying options

eBook USD 129.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book USD 169.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book USD 169.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Other ways to access