Non-covalent Interactions in Quantum Chemistry and Physics

Theory and Applications

Häftad, Engelska, 2017

AvAlberto Otero de la Roza,Gino A. DiLabio,Gino A. Dilabio,Alberto Otero De La Roza,Gino A Dilabio

3 009 kr

Beställningsvara. Skickas inom 7-10 vardagar. Fri frakt för medlemmar vid köp för minst 249 kr.

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

Produktinformation

Utgivningsdatum2017-06-13
Mått191 x 235 x 27 mm
Vikt1 000 g
FormatHäftad
SpråkEngelska
Antal sidor476
FörlagElsevier Science
ISBN9780128098356

Tillhör följande kategorier

Fysik inom Naturvetenskap och teknik
Kemi inom Naturvetenskap och teknik
Fysikalisk kemi inom Naturvetenskap och teknik

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: 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