Non-covalent Interactions in Quantum Chemistry and Physics

Non-covalent Interactions in Quantum Chemistry and Physics

Theory and Applications

1st Edition - June 13, 2017

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  • Editors: Alberto Otero de la Roza, Gino DiLabio
  • Paperback ISBN: 9780128098356
  • eBook ISBN: 9780128098363

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Non-covalent Interactions in Quantum Chemistry and Physics: Theory and Applications provides an entry point for newcomers and a standard reference for researchers publishing in the area of non-covalent interactions. Written by the leading experts in this field, the book enables experienced researchers to keep up with the most recent developments, emerging methods, and relevant applications. The book gives a comprehensive, in-depth overview of the available quantum-chemistry methods for intermolecular interactions and details the most relevant fields of application for those techniques. Theory and applications are put side-by-side, which allows the reader to gauge the strengths and weaknesses of different computational techniques.

Key Features

  • Summarizes the state-of-the-art in the computational intermolecular interactions field in a comprehensive work
  • Introduces students and researchers from related fields to the topic of computational non-covalent interactions, providing a single unified source of information
  • Presents the theoretical foundations of current quantum mechanical methods alongside a collection of examples on how they can be applied to solve practical problems


Chemistry and physics researchers at advanced undergraduate, graduate, and researcher level in both industry and academia that are interested in the computational modelling of processes involving intermolecular interactions. Also, researchers in related fields that use density-functional theory to study processes of chemical, biological, and technological relevance.

Table of Contents

  • Foreword
    Axel D. Becke

    Part I: Theory
    1. Physical Basis of Intermolecular Interactions
    Anthony J. Stone
    2. Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques
    E. Francisco and A. Martin Pendas
    3. Intermolecular Interaction Energies from Kohn-Sham Random Phase Approximation Correlation Methods
    Andreas Heßelmann
    4. Wavefunction Theory Approaches to Non-covalent Interactions
    C. David Sherrill
    5. The Exchange-Hole Dipole Moment Dispersion Model
    Erin R. Johnson
    6. A Comprehensive Overview of the DFT-D3 London-Dispersion Correction
    Lars Goerigk
    7. Atom-centered Potentials for Non-covalent Interactions and Other Applications
    Gino A. DiLabio
    8. The vdW-DF Family of Non-Local Exchange-Correlation Functionals
    Elsebeth Schroder, Valentino R. Cooper, Kristian Berland, Bengt I. Lundqvist, Per Hyldgaard, and Timo Thonhauser

    Part II: Applications
    9. Non-covalent Interactions in Organic Electronic Materials
    Mahesh Kumar Ravva, Chad Risko, and Jean-Luc Bredas
    10. Non-covalent Interactions in Molecular Crystals
    Gregory J. O. Beran, Yonaton N. Heit, and Joshua D. Hartman
    11. Molecular Crystal Structure Prediction
    Sarah L. Price and Jan Gerit Brandenburg
    12. Non-covalent Interactions and Environment Effects
    Benedetta Mennucci
    13. Surface Adsorption
    Jeffrey R. Reimers, Musen Li, Dongya Wan, Tim Gould, and Michael J. Ford
    14. Non-covalent Interactions in Nanotechnology
    Valentino R. Cooper, Christopher N. Lam, Yangyang Wang, and Bobby G. Sumpter

Product details

  • No. of pages: 476
  • Language: English
  • Copyright: © Elsevier 2017
  • Published: June 13, 2017
  • Imprint: Elsevier
  • Paperback ISBN: 9780128098356
  • eBook ISBN: 9780128098363

About the Editors

Alberto Otero de la Roza

Dr. Alberto Otero de la Roza received his Ph.D. from the University of Oviedo (Spain) in 2011 and has since been working on developing and applying quantum chemical methods to the calculation of non-covalent interactions in chemical systems. With a record of recent activity in the field (30 articles on the topic, including one comprehensive review), Dr. Otero de la Roza is an expert in the development and application of computational methods for non-covalent interactions.

Affiliations and Expertise

University of British Columbia, Okanagan, Canada

Gino DiLabio

Professor Gino A. DiLabio has been the Head of the Department of Chemistry at the Okanagan Campus of the University of British Columbia since 2014. Prior to joining UBC, he spent a decade at the National Institute for Nanotechnology (Canada) as a senior research scientist and most recently as an associate director. He has guided the development of the dispersion-correcting potential approach to improving the ability of density-functional theory (DFT) to predict non-covalent interactions. Of his more than 120 papers, ca. 40 of them have been on the development and application of dispersion-corrected DFT and one book chapter on the topic. He also has a patent based on the non-covalent interactions in asphaltenic species.

Affiliations and Expertise

University of British Columbia, Okanagan National Institute for Nanotechnology, National Research Council of Canada, Edmonton, Alberta, Canada

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