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Computational Methods for the Analysis of Non-Covalent Interactions

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 e...

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Bibliographic Details
Corporate Author: SpringerLink (Online service)
Other Authors: Martín-Fernández, Carlos (Editor), Macgregor, Stuart A. (Editor)
Format: Electronic eBook
Language:English
Published: Cham : Springer Nature Switzerland : Imprint: Springer, 2025.
Edition:1st ed. 2025.
Series:Structure and Bonding, 190
Subjects:
Chemistry > Data processing.
Quantum chemistry.
Coordination compounds.
Organometallic chemistry .
Inorganic chemistry.
Bioinorganic chemistry.
Computational Chemistry.
Quantum Chemistry.
Coordination Chemistry.
Organometallic Chemistry.
Main-Group Chemistry.
Bioinorganic Chemistry.
Online Access:https://doi.org/10.1007/978-3-032-01543-3
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Table 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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