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Record Nr. |
UNINA9911035051403321 |
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Autore |
Martín-Fernández Carlos |
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Titolo |
Computational Methods for the Analysis of Non-Covalent Interactions / / edited by Carlos Martín-Fernández, Stuart A. Macgregor |
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Pubbl/distr/stampa |
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Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 |
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ISBN |
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Edizione |
[1st ed. 2025.] |
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Descrizione fisica |
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1 online resource (446 pages) |
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Collana |
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Structure and Bonding, , 1616-8550 ; ; 190 |
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Altri autori (Persone) |
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Disciplina |
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Soggetti |
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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 |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Nota di contenuto |
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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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Sommario/riassunto |
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This volume showcases state-of-the-art computational methodologies |
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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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