量子化学・物理学における非共有性結合作用：理論と実践 Non-covalent Interactions in Quantum Chemistry and Physics : Theory and Applications

著者名：Otero de la Roza, Alberto (EDT)/DiLabio, Gino A. (EDT)

Elsevier（2017/06/15発売）

• 言語：ENG
• ISBN：9780128098356
• eISBN：9780128098363

Description

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.- 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

Table of Contents

Part I: Theory1. Physical Basis of Intermolecular Interactions2. Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques3. Intermolecular Interaction Energies from Kohn-Sham Random Phase Approximation Correlation Methods4. Wavefunction Theory Approaches to Non-covalent Interactions5. The Exchange-Hole Dipole Moment Dispersion Model6. A Comprehensive Overview of the DFT-D3 London-Dispersion Correction7. Atom-centered Potentials for Non-covalent Interactions and Other Applications8. The vdW-DF Family of Non-Local Exchange-Correlation FunctionalsPart II: Applications9. Non-covalent Interactions in Organic Electronic Materials10. Non-covalent Interactions in Molecular Crystals11. Molecular Crystal Structure Prediction12. Non-covalent Interactions and Environment Effects13. Surface Adsorption14. Non-covalent Interactions in Nanotechnology