03610nam 22007215 450 991103505140332120251027120443.0978303201543310.1007/978-3-032-01543-3(CKB)41827136000041(MiAaPQ)EBC32378994(Au-PeEL)EBL32378994(DE-He213)978-3-032-01543-3(EXLCZ)994182713600004120251027d2025 u| 0engur|||||||||||txtrdacontentcrdamediacrrdacarrierComputational Methods for the Analysis of Non-Covalent Interactions /edited by Carlos Martín-Fernández, Stuart A. Macgregor1st ed. 2025.Cham :Springer Nature Switzerland :Imprint: Springer,2025.1 online resource (446 pages)Structure and Bonding,1616-8550 ;1909783032015426 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.Structure and Bonding,1616-8550 ;190ChemistryData processingQuantum chemistryCoordination compoundsOrganometallic chemistryChemistry, InorganicBioinorganic chemistryComputational ChemistryQuantum ChemistryCoordination ChemistryOrganometallic ChemistryMain-Group ChemistryBioinorganic ChemistryChemistryData processing.Quantum chemistry.Coordination compounds.Organometallic chemistry.Chemistry, Inorganic.Bioinorganic chemistry.Computational Chemistry.Quantum Chemistry.Coordination Chemistry.Organometallic Chemistry.Main-Group Chemistry.Bioinorganic Chemistry.542.85Martín-Fernández Carlos1854551Macgregor Stuart A1854552MiAaPQMiAaPQMiAaPQBOOK9911035051403321Computational Methods for the Analysis of Non-Covalent Interactions4451900UNINA