Computational Methods for the Analysis of Non-Covalent Interactions
Series: Structure and Bonding; 190;
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Product details:
- Publisher Springer Nature Switzerland
- Date of Publication 29 November 2025
- Number of Volumes 1 pieces, Book
- ISBN 9783032015426
- Binding Hardback
- No. of pages314 pages
- Size 235x155 mm
- Language English
- Illustrations VII, 314 p. 20 illus. Illustrations, black & white 700
Categories
Long description:
This volume showcases state-of-the-art computational methodologies for the description and analysis of non-covalent interactions. Each chapter focusses on a specific approach, outlining a theoretical framework for the method in hand that is then illustrated by cutting-edge applications. A range of energy decomposition analyses and real-space topological and geometrical schemes are covered, providing a menu of approaches from which to draw insight into non-covalent interactions. The book serves as a comprehensive resource for computational chemists, as well as experimental chemists seeking to understand how computational techniques can be applied in their research.
MoreTable of Contents:
Interpreting Non Covalent Bonds with the Block Localized Wave Function (BLW) Method.- Local Energy Decomposition of Coupled Cluster Energies Principles and Applications.- Electron Density based Energy Decomposition Analysis from QM to QM/MM calculations.- GKS EDA method for intermolecular interactions in complex systems.- SAPT and many body dispersion: Intermolecular interactions at cubic scaling cost.- Survey of contemporary applications of Quantum Chemical Topology.- The Interpenetration Index and its applications in chemistry.- Exhibiting noncovalent interactions in dynamic environments using aIGM method.
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