ArticleJournal of chemical theory and computation2023
Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators.
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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7 citing papers in PubMed, 25 citations in OpenAlex.
- Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See.Journal of the American Chemical Society · 2025Article
- Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields.Journal of the American Chemical Society · 2025Article
- First-Order Symmetry-Adapted Perturbation Theory with Double Exchange for Multireference Systems.Journal of chemical theory and computation · 2025Article
- Studying Noncovalent Interactions in Molecular Systems with Machine Learning.Chemical reviews · 2025Review
- Molecule-Environment Embedding with Quantum Monte Carlo: Electrons Interacting with Drude Oscillators.Journal of chemical theory and computation · 2025Article
- Imaging the Rovibrational Ground State of the Helium-Neon DimersThe journal of physical chemistry letters · 2025Article
- Impact of Combination Rules, Level of Theory, and Potential Function on the Modeling of Gas- and Condensed-Phase Properties of Noble Gases.Journal of chemical theory and computation · 2024Article
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Repulsive short-range and attractive long-range van der Waals (vdW) forces play an appreciable role in the behavior of extended molecular systems. When using empirical force fields, the most popular computational methods applied to such systems, vdW forces are typically described by Lennard-Jones-like potentials, which unfortunately have a limited predictive power. Here, we present a universal parameterization of a quantum-mechanical vdW potential, which requires only two free-atom properties─the static dipole polarizability α
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