ArticleJournal of chemical theory and computation2021
A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy.
Article in Journal of chemical theory and computation, 2021. 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.
- Assessment of Energy Effects DeterminingACS physical chemistry Au · 2026Article
- Interacting Quantum Atoms and Multipolar Electrostatic Study of XH···π Interactions.ACS omega · 2023Article
- Merging the Energy Decomposition Analysis with the Interacting Quantum Atoms Approach.Journal of chemical theory and computation · 2023Article
- QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach.Journal of chemical information and modeling · 2022Article
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Authors and funding
2 authors.
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Abstract
Based on the Interacting Quantum Atoms approach, we present herein a conceptual and theoretical framework of short-range electrostatic interactions, whose accurate description is still a challenging problem in molecular modeling. For all the noncovalent complexes in the S66 database, the fragment-based and atomic decomposition of the electrostatic binding energies is performed using both the charge density of the dimers and the unrelaxed densities of the monomers. This energy decomposition together with dispersion corrections gives rise to a pairwise approximation to the total binding energy. It also provides energetic descriptors at varying distance that directly address the atomic and molecular electrostatic interactions as described by point-charge or multipole-based potentials. Additionally, we propose a consistent definition of the charge penetration energy within quantum chemical topology, which is mainly characterized in terms of the intramolecular electrostatic energy. Finally, we discuss some practical implications of our results for the design and validation of electrostatic potentials.
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