Non-Covalent Interactions in Quantum Chemistry and Physics: Theory and Applications

ISBN-13: 9780128098356 / Angielski / Miękka / 2017 / 476 str.

Alberto Otero De La Roza; Gino A. Dilabio

Opis

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

Spis treści

Part I: Theory 1. Physical Basis of Intermolecular Interactions 2. Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques 3. Intermolecular Interaction Energies from Kohn-Sham Random Phase Approximation Correlation Methods 4. Wavefunction Theory Approaches to Non-covalent Interactions 5. The Exchange-Hole Dipole Moment Dispersion Model 6. A Comprehensive Overview of the DFT-D3 London-Dispersion Correction 7. Atom-centered Potentials for Non-covalent Interactions and Other Applications 8. The vdW-DF Family of Non-Local Exchange-Correlation Functionals

Part II: Applications 9. Non-covalent Interactions in Organic Electronic Materials 10. Non-covalent Interactions in Molecular Crystals 11. Molecular Crystal Structure Prediction 12. Non-covalent Interactions and Environment Effects 13. Surface Adsorption 14. Non-covalent Interactions in Nanotechnology