414 citations · 1.5k across the 13 of their papers we have counts for
Showing 2002 · physics.chem-phShow all
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physics.chem-ph2002★ 64 cited
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…
physics.chem-ph2002★ 88 cited
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…