ArticleThe journal of physical chemistry. A2023
Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations.
Article in The journal of physical chemistry. A, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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Who cites it
5 citing papers in PubMed.
- DL_FFLUX Refactored: Accelerating Quantum Chemical Topology Simulations With Optimized Parallelization.Journal of computational chemistry · 2026Article
- A computationally efficient quasi-harmonic study of ice polymorphs using the FFLUX force field.Acta crystallographica. Section A, Foundations and advances · 2025Article
- Toward Gaussian Process Regression Modeling of a Urea Force Field.The journal of physical chemistry. A · 2024Article
- Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations.Journal of chemical theory and computation · 2024Article
- Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide.Journal of chemical theory and computation · 2023Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
FFLUX, a novel force field based on quantum chemical topology, can perform molecular dynamics simulations with flexible multipole moments that change with geometry. This is enabled by Gaussian process regression machine learning models, which accurately predict atomic energies and multipole moments up to the hexadecapole. We have constructed a model of the formamide monomer at the B3LYP/aug-cc-pVTZ level of theory capable of sub-kJ mol
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Registered trials
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