ArticleACS physical chemistry Au2021
Performing Molecular Dynamics Simulations and Computing Hydration Free Energies on the B3LYP-D3(BJ) Potential Energy Surface with Adaptive Force Matching: A Benchmark Study with Seven Alcohols and One Amine.
Article in ACS physical chemistry Au, 2021. 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 Properties of Key Ingredients of Battery Solvents with Density Functional Theory and Adaptive Force Matching.Journal of chemical theory and computation · 2026Article
- Predicting Properties of Cyclohexene with Electronic Structure Methods through Adaptive Force Matching.The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- Exploring the promise and limitations of point-charge-free potentials for hydrocarbon modeling.Scientific reports · 2025Article
- Simulation of Linear and Cyclic Alkanes with Second-Order Møller-Plesset Perturbation Theory through Adaptive Force Matching.Journal of chemical theory and computation · 2024Article
- Water Potential from Adaptive Force Matching for Ice and Liquid with Revised Dispersion Predicts Supercooled Liquid Anomalies in Good Agreement with Two Independent Experimental Fits.The journal of physical chemistry. B · 2024Article
- Fragmentation Method for Computing Quantum Mechanics and Molecular Mechanics Gradients for Force Matching: Validation with Hydration Free Energy Predictions Using Adaptive Force Matching.The journal of physical chemistry. A · 2022Article
- Cut-off Scale and Complex Formation in Density Functional Theory Computations of Epoxy-Amine Reactivity.ACS omega · 2021Article
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Authors and funding
2 authors.
Funding
Abstract
The potential energy surfaces at the B3LYP-D3(BJ) level for eight solutes in dilute aqueous solutions were mapped into simple pairwise additive force field expressions using the adaptive force matching (AFM) method. The quality of the fits was validated by computing the hydration free energy (HFE), enthalpy of hydration, and diffusion constant for each solute. By force matching B3LYP-D3(BJ), the predictions from the models agree with the closest experimental HFE and enthalpy of hydration within chemical accuracy. The diffusion constants from the models are also in good agreement with experimental references. The good agreement provides confidence on the quality of B3LYP-D3(BJ) in producing potential energy surfaces for thermodynamic property calculations through AFM for the molecules studied. Accurate computational predictions could potentially provide validations to experimental measurements in cases where experimental measurements from different sources do not agree.
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