Project: BOF-ZAP-professorship in molecular physics
2015-10-01 – 2025-09-30
- Abstract
A professorship granted by the Special Research Fund is a primarily research-oriented position and is made available for excellent researchers with a high-quality research programme.
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Reliable viscosity calculation from high-pressure equilibrium molecular dynamics : case study of 2,2,4-trimethylhexane
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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?