Computational Methods for the Analysis of Non-Covalent Interactions / / edited by Carlos Martín-Fernández, Stuart A. Macgregor
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| Autore: |
Martín-Fernández Carlos
|
| Titolo: |
Computational Methods for the Analysis of Non-Covalent Interactions / / edited by Carlos Martín-Fernández, Stuart A. Macgregor
|
| Pubblicazione: | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 |
| Edizione: | 1st ed. 2025. |
| Descrizione fisica: | 1 online resource (446 pages) |
| Disciplina: | 542.85 |
| Soggetto topico: | Chemistry - Data processing |
| Quantum chemistry | |
| Coordination compounds | |
| Organometallic chemistry | |
| Chemistry, Inorganic | |
| Bioinorganic chemistry | |
| Computational Chemistry | |
| Quantum Chemistry | |
| Coordination Chemistry | |
| Organometallic Chemistry | |
| Main-Group Chemistry | |
| Bioinorganic Chemistry | |
| Altri autori: |
MacgregorStuart A
|
| Nota di contenuto: | 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. |
| Sommario/riassunto: | 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. |
| Titolo autorizzato: | Computational Methods for the Analysis of Non-Covalent Interactions |
| ISBN: | 9783032015433 |
| Formato: | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione: | Inglese |
| Record Nr.: | 9911035051403321 |
| Lo trovi qui: | Univ. Federico II |
| Opac: | Controlla la disponibilità qui |
Serie:
Structure and Bonding, . 1616-8550 ; ; 190