72 citations · 128 across the 3 of their papers we have counts for
3 papers · 1 filter
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…
A Novel Path Sampling Method for the Calculation of Rate Constants
Titus S. van Erp, Daniele Moroni, Peter G. Bolhuis
We derive a novel efficient scheme to measure the rate constant of transitions between stable states separated by high free energy barriers in a complex environment within the fram…