ArticleThe journal of physical chemistry. A2022
Dispersion Interactions between Molecules in and out of Equilibrium Geometry: Visualization and Analysis.
Article in The journal of physical chemistry. A, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Quantum Mechanics MP2 and CASSCF Study of Coordinate Quasi-Double Bonds in Cobalt(II) Complexes as Single Molecule Magnets.Nanomaterials (Basel, Switzerland) · 2025Article
- Anisole-Water and Anisole-Ammonia Complexes in Ground and Excited (SThe journal of physical chemistry. A · 2024Article
- Geminal-Based Strategies for Modeling Large Building Blocks of Organic Electronic Materials.The journal of physical chemistry letters · 2023Review
- Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions.The journal of physical chemistry letters · 2023Article
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Authors and funding
4 authors.
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Abstract
The London dispersion interactions between systems undergoing bond breaking, twisting, or compression are not well studied due to the scarcity and the high computational cost of methods being able to describe both the dynamic correlation and the multireference character of the system. Recently developed methods based on the Generalized Valence Bond wave function, such as EERPA-GVB and SAPT(GVB) (SAPT = symmetry-adapted perturbation theory), allow one to accurately compute and analyze noncovalent interactions between multireference systems. Here, we augment this analysis by introducing a local indicator for dispersion interactions inspired by Mata and Wuttke's Dispersion Interaction Density [
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