ArticlePhysical chemistry chemical physics : PCCP2022
Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer.
Article in Physical chemistry chemical physics : PCCP, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed.
- Vibrational spectra of formic acid and its dimer: I. Spectroscopic accuracy through matrix-isolation IR spectroscopy and anharmonic computations.Physical chemistry chemical physics : PCCP · 2026Article
- VPT2 Calculations of Vibrational Energies of CHThe journal of physical chemistry letters · 2026Article
- Compact Kernel/Neural Network Representation for Accurate, Fast, and Global Reactive Molecular Potential Energy Surfaces.Precision chemistry · 2026Article
- NEAT-DNA: A Chemically Accurate, Sequence-Dependent Coarse-Grained Model for Large-Scale DNA Simulations.Journal of chemical theory and computation · 2026Article
- Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence.Journal of the American Chemical Society · 2026Review
- NEAT-DNA: A Chemically Accurate, Sequence-Dependent Coarse-Grained Model for Large-Scale DNA Simulations.bioRxiv : the preprint server for biology · 2025Article
- Dynamics of protonated oxalate from machine-learned simulations and experiment: infrared signatures, proton transfer dynamics and tunneling splittings.Physical chemistry chemical physics : PCCP · 2025Article
- Enhancing Empirical Energy Functions Using Physics- and Machine Learning-Based Extensions: Structure, Dynamics and Spectroscopy of Modified Benzenes.Journal of computational chemistry · 2025Article
- Outlier-detection for reactive machine learned potential energy surfaces.npj computational materials · 2025Article
- Δ-Machine Learning to Elevate DFT-Based Potentials and a Force Field to the CCSD(Journal of chemical theory and computation · 2024Article
- CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.The journal of physical chemistry. B · 2024Review
- OH-Formation following vibrationally induced reaction dynamics of HPhysical chemistry chemical physics : PCCP · 2024Article
- From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared Spectra.The journal of physical chemistry letters · 2024Review
- Perspective: Reference-Potential Methods for the Study of Thermodynamic Properties in Chemical Processes: Theory, Applications, and Pitfalls.The journal of physical chemistry letters · 2023Review
- AnACS omega · 2023Article
- Neural network potentials for chemistry: concepts, applications and prospects.Digital discovery · 2023Review
- High-dimensional neural network potentials for accurate vibrational frequencies: the formic acid dimer benchmark.Physical chemistry chemical physics : PCCP · 2022Article
- Hydration dynamics and IR spectroscopy of 4-fluorophenol.Physical chemistry chemical physics : PCCP · 2022Article
- Double proton transfer in hydrated formic acid dimer: Interplay of spatial symmetry and solvent-generated force on reactivity.Physical chemistry chemical physics : PCCP · 2022Article
- Quantitative molecular simulations.Physical chemistry chemical physics : PCCP · 2022Review
Corrections and comments
- Erratum issued
Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The vibrational dynamics of the formic acid monomer (FAM) and dimer (FAD) is investigated from machine-learned potential energy surfaces at the MP2 (PES
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Registered trials
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