ArticleJournal of molecular modeling2022
Physical mechanisms of intermolecular interactions from symmetry-adapted perturbation theory.
Article in Journal of molecular modeling, 2022. 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.
- Predicting Density and Elucidating the Thermodynamic Drivers of Viscosity in Carboxy-Functionalized Imidazolium Ionic Liquids.Molecules (Basel, Switzerland) · 2026Article
- The Nodal Structure of π-Orbitals Is Mapped in the Interaction Energy of π-Stacked Acene Dimers.Journal of the American Chemical Society · 2026Article
- Interaction energy decomposition methods: comparison and application to covalent interaction assessment.Journal of molecular modeling · 2026Article
- The π-π architectures reveal a hidden quantum code linking aromaticity to light interaction.Scientific reports · 2025Article
- What is the Exchange Repulsion Energy? Insight by Partitioning into Physically Meaningful Contributions.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators.Journal of chemical theory and computation · 2023Article
- A Cost Effective Scheme for the Highly Accurate Description of Intermolecular Binding in Large Complexes.International journal of molecular sciences · 2022Article
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Authors and funding
2 authors.
Funding
Abstract
Symmetry-adapted perturbation theory (SAPT) is a method for computational studies of noncovalent interactions between molecules. This method will be discussed here from the perspective of establishing the paradigm for understanding mechanisms of intermolecular interactions. SAPT interaction energies are obtained as sums of several contributions. Each contribution possesses a clear physical interpretation as it results from some specific physical process. It also exhibits a specific dependence on the intermolecular separation R. The four major contributions are the electrostatic, induction, dispersion, and exchange energies, each due to a different mechanism, valid at any R. In addition, at large R, SAPT interaction energies are seamlessly connected with the corresponding terms in the asymptotic multipole expansion of interaction energy in inverse powers of R. Since such expansion explicitly depends on monomers' multipole moments and polarizabilities, this connection provides additional insights by rigorously relating interaction energies to monomers' properties.
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Registered trials
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