Non-covalent Interactions in Quantum Chemistry and Physics - 1st Edition - ISBN: 9780128098356, 9780128098363

Non-covalent Interactions in Quantum Chemistry and Physics

1st Edition

Theory and Applications

eBook ISBN: 9780128098363
Paperback ISBN: 9780128098356
Imprint: Elsevier
Published Date: 13th June 2017
Page Count: 476
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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 by Axel D. Becke
Part I: Theory
1. Physical Basis of Intermolecular Interactions by Anthony J. Stone
2. Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques by E. Francisco and A. Martin Pendas
3. Intermolecular Interaction Energies from Kohn-Sham Random Phase Approximation Correlation Methods by Andreas Heßelmann
4. Wavefunction Theory Approaches to Non-covalent Interactions by C. David Sherrill
5. The Exchange-Hole Dipole Moment Dispersion Model by Erin R. Johnson
6. A Comprehensive Overview of the DFT-D3 London-Dispersion Correction by Lars Goerigk
7. Atom-centered Potentials for Non-covalent Interactions and Other Applications by Gino A. DiLabio
8. The vdW-DF Family of Non-Local Exchange-Correlation Functionals by 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 by Mahesh Kumar Ravva, Chad Risko, and Jean-Luc Bredas
10. Non-covalent Interactions in Molecular Crystals by Gregory J. O. Beran, Yonaton N. Heit, and Joshua D. Hartman
11. Molecular Crystal Structure Prediction by Sarah L. Price and Jan Gerit Brandenburg
12. Non-covalent Interactions and Environment Effects by Benedetta Mennucci
13. Surface Adsorption by Jeffrey R. Reimers, Musen Li, Dongya Wan, Tim Gould, and Michael J. Ford
14. Non-covalent Interactions in Nanotechnology by Valentino R. Cooper, Christopher N. Lam, Yangyang Wang, and Bobby G. Sumpter


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