ArticleThe journal of physical chemistry. B2017
Accurate Prediction of the Hydration Free Energies of 20 Salts through Adaptive Force Matching and the Proper Comparison with Experimental References.
Article in The journal of physical chemistry. B, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 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
- Physics-Based Solubility Prediction for Organic Molecules.Chemical reviews · 2025Review
- Exploring the promise and limitations of point-charge-free potentials for hydrocarbon modeling.Scientific reports · 2025Article
- Charge Scaling in Classical Force Fields for Lithium Ions in Polymers.ACS macro letters · 2024Article
- Simulation of Linear and Cyclic Alkanes with Second-Order Møller-Plesset Perturbation Theory through Adaptive Force Matching.Journal of chemical theory and computation · 2024Article
- Desolvation Inability of Solid Hydrates, an Alternative Expression for the Gibbs Free Energy of Solvation, and the Myth of Freeze-Drying.Materials (Basel, Switzerland) · 2024Article
- In Bacterial Membranes Lipid II Changes the Stability of Pores Formed by the Antimicrobial Peptide Nisin.The journal of physical chemistry. B · 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
- 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.ACS physical chemistry Au · 2021Article
- Development and Validation of a DFT-Based Force Field for a Hydrated Homoalanine Polypeptide.The journal of physical chemistry. B · 2021Article
- Accurate MP2-based force fields predict hydration free energies for simple alkanes and alcohols in good agreement with experiments.The Journal of chemical physics · 2020Article
- Article
- Comparing Alchemical Free Energy Estimates to Experimental Values Based on the Ben-Naim Formula: How Much Agreement Can We Expect?The journal of physical chemistry. B · 2020Article
- Leveraging local MP2 to reduce basis set superposition errors: An efficient first-principles based force-field for carbon dioxide.The Journal of chemical physics · 2019Article
- Surface Penetration without Enrichment: Simulations Show Ion Surface Propensities Consistent with Both Elevated Surface Tension and Surface Sensitive Spectroscopy.The journal of physical chemistry. B · 2019Article
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2 authors.
Funding
Abstract
Simple pairwise potentials for five alkali ions and four halide ions were developed by only fitting to ab initio MP2 forces with the adaptive force matching (AFM) method. Without fitting to any experimental information, the AFM models predict the hydration free energies of all 10 fluoride and chloride salts formed by these ions within 1.5% of experimental references. The predicted hydration free energies for the 10 bromide and iodide salts are within 5-6% of experimental references with the larger error likely due to the neglect of explicit treatment of polarization and charge transfer. An inconsistency in the treatment of the gas phase entropy term between experimental and theoretical approaches is discussed. A new simplified hydration free energy for the ions is reported for use as a more appropriate experimental reference for further theoretical studies. The simulations show different dipole alignments for the hydration waters of cations and anions. While hydration waters of small cations tend to align their molecular dipole toward the ion, the dipole of one of the water OH bonds is aligned with the field of an anion.
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