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

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 workIntroduces students and researchers from related fields to the topic of computational non-covalent interactions, providing a single unified source of informationPresents the theoretical foundations of current quantum mechanical methods alongside a collection of examples on how they can be applied to solve practical problems INDICE: Foreword by Axel D. BeckePart I: Theory1. Physical Basis of Intermolecular Interactions by Anthony J. Stone2. Energy Partition Analyses: Symmetry-Adapted Perturbation Theory and Other Techniques by E. Francisco and A. Mart n Pend s3. Intermolecular Interaction Energies from Kohn-Sham Random Phase Approximation Correlation Methods by Andreas He elmann4. Wavefunction Theory Approaches to Non-covalent Interactions by C. David Sherrill 5. The Exchange-Hole Dipole Moment Dispersion Model by Erin R. Johnson6. A Comprehensive Overview of the DFT-D3 London-Dispersion Correction by Lars Goerigk7. Atom-centered Potentials for Non-covalent Interactions and Other Applications by Gino A. DiLabio8. The vdW-DF Family of Non-Local Exchange-Correlation Functionals by Elsebeth Schr der, Valentino R. Cooper, Kristian Berland, Bengt I. Lundqvist, Per Hyldgaard, and Timo ThonhauserPart II: Applications9. Non-covalent Interactions in Organic Electronic Materials by Mahesh Kumar Ravva, Chad Risko, and Jean-Luc Br das10. Non-covalent Interactions in Molecular Crystals by Gregory J. O. Beran, Yonaton N. Heit, and Joshua D. Hartman11. Molecular Crystal Structure Prediction by Sarah L. Price and Jan Gerit Brandenburg12. Non-covalent Interactions and Environment Effects by Benedetta Mennucci13. Surface Adsorption by Jeffrey R. Reimers, Musen Li, Dongya Wan, Tim Gould, and Michael J. Ford14. Non-covalent Interactions in Nanotechnology by Valentino R. Cooper, Christopher N. Lam, Yangyang Wang, and Bobby G. Sumpter

• ISBN: 978-0-12-809835-6
• Editorial: Elsevier
• Encuadernacion: Rústica
• Páginas: 1100
• Fecha Publicación: 01/06/2017
• Nº Volúmenes: 1
• Idioma: Inglés