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0000-0001-9288-5608
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- Conference Paper
- C3
- open access
Transport properties, correlation times, and uncertainties in molecular dynamics simulations with the STable AutoCorrelation Integral Estimator applied to squalane
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- Conference Paper
- C3
- open access
Robust derivation of uncertainties, correlation times, and transport properties from molecular dynamics simulations : a force field validation study on squalane
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- Conference Paper
- C3
- open access
MLP-driven Monte Carlo exploration of Al/Si zeolite configurations
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Explicit electrons in machine learning potentials
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Sodium Chloride Electrolyte Equilibrium Molecular Dynamics Simulations
(2025) -
Example Trajectory Data and Jupyter Notebooks Showing How to Compute Various Properties with STACIE
(2025) -
The AutoCorrelation Integral Drill (ACID) Test Set
(2025) -
- Journal Article
- A1
- open access
STable AutoCorrelation Integral Estimator : robust and accurate transport properties from molecular dynamics simulations
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How to account for delocalized bonding in polarizable force fields?
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- Conference Paper
- C3
- open access
Improving the physics and parametrization of ReaxFF : lessons from the past and insights for the future