ArticleScientific reports2025
Exploring the promise and limitations of point-charge-free potentials for hydrocarbon modeling.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 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
3 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
- An Adaptive Force Matching Potential for Alanine Developed with Møller-Plesset Perturbation Theory and Smooth Fourier Transform Correction Map.The journal of physical chemistry. B · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
Abstract
Models for hydrated and neat hydrocarbons are developed with the adaptive force matching method using either B3LYP-D3(BJ) or MP2 as reference. Hydrocarbons, being non-polar, present an opportunity to explore the possibility of creating force fields without modeling electrostatics. For liquid methane, ethane, cyclopentane, and cyclohexene, models without partial charges achieved excellent agreement with experiments when fitted against MP2 reference with SAPT dispersion. In aqueous solutions, models without solute partial charges maintain high quality for saturated hydrocarbons but exhibit reduced accuracy for cyclohexene. Notably, liquid methane's weak intermolecular interactions make it particularly sensitive to the choice of reference method. Our findings indicate that MP2 with the aug-cc-pVQZ basis set achieves the best overall agreement with experimental results.
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.