414 citations · 1.5k across the 13 of their papers we have counts for
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Discovering Reaction Mechanisms with Transition Path Sampling-Based Active Learning of Machine-Learned Potentials
Ashique Lal, Rik S. Breebaart, Peter G. Bolhuis +1
Machine-learned interatomic potentials (MLPs) provide near density functional theory (DFT) accuracy at reduced computational cost, but their reliability depends on representative t…
Ab Initio Molecular Dynamics Study of Aqueous Solvation of Ethanol and Ethylene
Titus S. van Erp, Evert Jan Meijer
The structure and dynamics of aqueous solvation of ethanol and ethylene are studied by DFT-based Car-Parrinello molecular dynamics. We did not find an enhancement of the structure…
Ab initio molecular dynamics study of liquid methanol
Jan-Willem Handgraaf, Titus S. van Erp, Evert Jan Meijer
We present a density-functional theory based molecular-dynamics study of the structural, dynamical, and electronic properties of liquid methanol under ambient conditions. The calcu…
Hydration of methanol in water. A DFT-based molecular dynamics study
Titus S. van Erp, Evert Jan Meijer
We studied the hydration of a single methanol molecule in aqueous solution by first-principle DFT-based molecular dynamics simulation. The calculations show that the local structur…