ArticleJournal of chemical theory and computation2022
Application of Quantum Chemical Topology Force Field FFLUX to Condensed Matter Simulations: Liquid Water.
Article in Journal of chemical theory and computation, 2022. 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.
- DL_FFLUX Refactored: Accelerating Quantum Chemical Topology Simulations With Optimized Parallelization.Journal of computational chemistry · 2026Article
- Local Interactions and Dynamics in Aqueous Imidazole Probed by Vibrational and NMR Spectroscopy.The journal of physical chemistry. B · 2026Article
- Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer.Journal of chemical theory and computation · 2025Article
- A computationally efficient quasi-harmonic study of ice polymorphs using the FFLUX force field.Acta crystallographica. Section A, Foundations and advances · 2025Article
- Modeling Many-Body Interactions in Water with Gaussian Process Regression.The journal of physical chemistry. A · 2024Article
- Toward Gaussian Process Regression Modeling of a Urea Force Field.The journal of physical chemistry. A · 2024Article
- Going beyond the Ordered Bulk: A Perspective on the Use of the Cambridge Structural Database for Predictive Materials Design.Crystal growth & design · 2024Review
- Incorporating Noncovalent Interactions in Transfer Learning Gaussian Process Regression Models for Molecular Simulations.Journal of chemical theory and computation · 2024Article
- Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond.The journal of physical chemistry letters · 2024Article
- Transferability of Buckingham Parameters for Short-Range Repulsion between Topological Atoms.The journal of physical chemistry. A · 2024Article
- Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors.Nature communications · 2024Article
- Application of the FFLUX Force Field to Molecular Crystals: A Study of Formamide.Journal of chemical theory and computation · 2023Article
- Interacting Quantum Atoms and Multipolar Electrostatic Study of XH···π Interactions.ACS omega · 2023Article
- Gaussian Process Regression Models for Predicting Atomic Energies and Multipole Moments.Journal of chemical theory and computation · 2023Article
- Construction of a Gaussian Process Regression Model of Formamide for Use in Molecular Simulations.The journal of physical chemistry. A · 2023Article
- Linking the Interatomic Exchange-Correlation Energy to ExperimentalThe journal of physical chemistry. A · 2023Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present here the first application of the quantum chemical topology force field FFLUX to condensed matter simulations. FFLUX offers many-body potential energy surfaces learnt exclusively from
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Registered trials
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