Non-covalent Interactions in Quantum Chemistry and Physics
Elsevier Science Publishing Co Inc (Verlag)
978-0-12-809835-6 (ISBN)
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.
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. 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.
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
| Erscheinungsdatum | 01.07.2017 |
|---|---|
| Sprache | englisch |
| Maße | 191 x 235 mm |
| Gewicht | 1000 g |
| Themenwelt | Naturwissenschaften ► Chemie ► Physikalische Chemie |
| ISBN-10 | 0-12-809835-X / 012809835X |
| ISBN-13 | 978-0-12-809835-6 / 9780128098356 |
| Zustand | Neuware |
| Haben Sie eine Frage zum Produkt? |
aus dem Bereich
