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Computational methods for the analysis of non-covalent interactions

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Computational methods for the analysis of non-covalent interactions/ edited by Carlos Martín-Fernández, Stuart A. Macgregor ; with contributions by S. Alvarez ... [et al.].
其他作者:	Martín-Fernández, Carlos.
出版者:	Cham :Springer Nature Switzerland : : 2025.,
面頁冊數:	vii, 314 p. :ill., digital ;24 cm.
內容註:	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.
Contained By:	Springer Nature eBook
標題:	Computational chemistry. -
電子資源:	https://doi.org/10.1007/978-3-032-01543-3
ISBN:	9783032015433

Computational methods for the analysis of non-covalent interactions
Computational methods for the analysis of non-covalent interactions[electronic resource] /edited by Carlos Martín-Fernández, Stuart A. Macgregor ; with contributions by S. Alvarez ... [et al.]. - Cham :Springer Nature Switzerland :2025. - vii, 314 p. :ill., digital ;24 cm. - Structure and bonding,v. 1901616-8550 ;. - Structure and bonding ;v. 190..

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.

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.

ISBN: 9783032015433

Standard No.: 10.1007/978-3-032-01543-3doiSubjects--Topical Terms:

3350019
Computational chemistry.

LC Class. No.: QD39.3.E46

Dewey Class. No.: 542.85

Computational methods for the analysis of non-covalent interactions
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520 $a 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.
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