ArticleJournal of chemical theory and computation2023
Merging the Energy Decomposition Analysis with the Interacting Quantum Atoms Approach.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Stabilities of AcInorganic chemistry · 2026Article
- Identifying Reactivity Differences of Two-Carbon-Atom-Based Legacy Refrigerants at Group 9 Metal Pincer Complexes.ACS organic & inorganic Au · 2025Article
- Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon-Carbon Bonds.Molecules (Basel, Switzerland) · 2025Article
- Nanomolar inhibitor of the galectin-8 N-terminal domain binds via a non-canonical cation-π interaction.Communications chemistry · 2025Article
- Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling.Journal of molecular modeling · 2024Review
- Systematic Study of Different Types of Interactions in α-, β- and γ-Cyclodextrin: Quantum Chemical Investigation.Molecules (Basel, Switzerland) · 2024Article
- Energy Decomposition Scheme for Rectangular Graphene Flakes.Nanomaterials (Basel, Switzerland) · 2024Article
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Authors and funding
4 authors.
Funding
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Abstract
Energy decomposition analysis (EDA) is a well-established approach to dissect the interaction energy into chemically sound components. Despite the inherent requirement of reference states has been a long-standing object of debate, the direct relation with the molecular orbital analysis helps in building up predictive models. The alternative molecular energy decomposition schemes that decompose the total energy into atomic and diatomic contributions, such as the interacting quantum atoms (IQA), has no external reference requirements and also the intra- and intermolecular interactions are treated on equal footing. However, a connection with heuristic chemical models are limited, bringing about a somewhat narrower predictive power. While efforts to reconcile the bonding picture obtained by both methodologies have been discussed in the past, a
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