ArticleChemical science2017
Real single ion solvation free energies with quantum mechanical simulation.
Article in Chemical science, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
14 citing papers in PubMed.
- Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics.Journal of chemical theory and computation · 2026Article
- Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations.Chemical science · 2025Article
- Electrostatic Aspect of the Proton Reactivity in Concentrated Electrolyte Solutions.The journal of physical chemistry letters · 2024Article
- The Determination of Free Energy of Hydration of Water Ions from First Principles.Journal of chemical theory and computation · 2024Article
- Hydration ofMolecules (Basel, Switzerland) · 2024Article
- Hydrated Anions: From Clusters to Bulk Solution with Quasi-Chemical Theory.Accounts of chemical research · 2022Article
- A quantum chemical molecular dynamics repository of solvated ions.Scientific data · 2022Article
- Advanced Electrostatic Model for Monovalent Ions Based on Ab Initio Energy Decomposition.Journal of chemical information and modeling · 2021Article
- Uncovering Differences in Hydration Free Energies and Structures for Model Compound Mimics of Charged Side Chains of Amino Acids.The journal of physical chemistry. B · 2021Article
- Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applications.Journal of computer-aided molecular design · 2021Article
- Absolute ion hydration free energy scale and the surface potential of water via quantum simulation.Proceedings of the National Academy of Sciences of the United States of America · 2020Article
- Assessing long-range contributions to the charge asymmetry of ion adsorption at the air-water interface.Chemical science · 2020Article
- Quantifying the Stability of the Hydronium Ion in Organic Solvents With Molecular Dynamics Simulations.Frontiers in chemistry · 2019Article
- Extending the Nonbonded Cationic Dummy Model to Account for Ion-Induced Dipole Interactions.The journal of physical chemistry letters · 2017Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Single ion solvation free energies are one of the most important properties of electrolyte solutions and yet there is ongoing debate about what these values are. Only the values for neutral ion pairs are known. Here, we use DFT interaction potentials with molecular dynamics simulation (DFT-MD) combined with a modified version of the quasi-chemical theory (QCT) to calculate these energies for the lithium and fluoride ions. A method to correct for the error in the DFT functional is developed and very good agreement with the experimental value for the lithium fluoride pair is obtained. Moreover, this method partitions the energies into physically intuitive terms such as surface potential, cavity and charging energies which are amenable to descriptions with reduced models. Our research suggests that lithium's solvation free energy is dominated by the free energetics of a charged hard sphere, whereas fluoride exhibits significant quantum mechanical behavior that cannot be simply described with a reduced model.
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.