414 citations · 1.5k across the 13 of their papers we have counts for
13 papers
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…
Local structure of liquid carbon controls diamond nucleation
L. M. Ghiringhelli, C. Valeriani, E. J. Meijer +1
Diamonds melt at temperatures above 4000 K. There are no measurements of the steady-state rate of the reverse process: diamond nucleation from the melt, because experiments are dif…
State-of-the-art models for the phase diagram of carbon and diamond nucleation
Luca M. Ghiringhelli, C. Valeriani, J. H. Los +3
We review recent developments in the modelling of the phase diagram and the kinetics of crystallization of carbon. In particular, we show that a particular class of bond-order pote…
High pressure diamond-like liquid carbon
Luca M. Ghiringhelli, Jan H. Los, Evert Jan Meijer +2
We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with loc…
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…