東華大學圖書館 |

Language: English

Help

回圖書館首頁

手機版館藏查詢

Back

Switch To: Labeled | MARC Mode | ISBD

Linked to FindBook

Google Book

Amazon

博客來

Computational methods for the analysis of non-covalent interactions

Record Type:	Electronic resources : Monograph/item
Title/Author:	Computational methods for the analysis of non-covalent interactions/ edited by Carlos Martín-Fernández, Stuart A. Macgregor ; with contributions by S. Alvarez ... [et al.].
other author:	Martín-Fernández, Carlos.
Published:	Cham :Springer Nature Switzerland : : 2025.,
Description:	vii, 314 p. :ill., digital ;24 cm.
[NT 15003449]:	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
Subject:	Computational chemistry. -
Online resource:	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
LDR:02439nmm a2200337 a 4500 001 2421420
003 DE-He213
005 20251027120443.0
006 m d
007 cr nn 008maaau
008 260505s2025 sz s 0 eng d
020 $a 9783032015433 $q (electronic bk.)
020 $a 9783032015426 $q (paper)
024 7 $a 10.1007/978-3-032-01543-3 $2 doi
035 $a 978-3-032-01543-3
040 $a GP $c GP
041 0 $a eng
050 4 $a QD39.3.E46
072 7 $a PNR $2 bicssc
072 7 $a SCI013070 $2 bisacsh
072 7 $a PNRA $2 thema
082 0 4 $a 542.85 $2 23
090 $a QD39.3.E46 $b C738 2025
245 0 0 $a Computational methods for the analysis of non-covalent interactions $h [electronic resource] / $c edited by Carlos Martín-Fernández, Stuart A. Macgregor ; with contributions by S. Alvarez ... [et al.].
260 $a Cham : $b Springer Nature Switzerland : $b Imprint: Springer, $c 2025.
300 $a vii, 314 p. : $b ill., digital ; $c 24 cm.
490 1 $a Structure and bonding, $x 1616-8550 ; $v v. 190
505 0 $a 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.
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.
650 0 $a Computational chemistry. $3 3350019
650 1 4 $a Computational Chemistry. $3 3595554
650 2 4 $a Quantum Chemistry. $3 3594509
650 2 4 $a Coordination Chemistry. $3 3603932
650 2 4 $a Organometallic Chemistry. $3 892407
650 2 4 $a Main-Group Chemistry. $3 3802429
650 2 4 $a Bioinorganic Chemistry. $3 3661496
700 1 $a Martín-Fernández, Carlos. $3 3802426
700 1 $a Macgregor, Stuart A. $3 2194777
700 1 $a Alvarez, S. $3 3802427
710 2 $a SpringerLink (Online service) $3 836513
773 0 $t Springer Nature eBook
830 0 $a Structure and bonding ; $v v. 190. $3 3802428
856 4 0 $u https://doi.org/10.1007/978-3-032-01543-3
950 $a Chemistry and Materials Science (SpringerNature-11644)