367 citations · 1.4k across the 12 of their papers we have counts for
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Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat
Christoph Junghans, Matej Praprotnik, Kurt Kremer
We introduce a variation of the dissipative particle dynamics (DPD) thermostat that allows for controlling transport properties of molecular fluids. The standard DPD thermostat act…
Charge mobility of discotic mesophases: A multiscale quantum/classical study
J. Kirkpatrick, V. Marcon, J. Nelson +2
A correlation is established between the molecular structure and charge mobility of discotic mesophases of hexabenzocoronene derivatives by combining electronic structure calculati…
A Macromolecule in a Solvent: Adaptive Resolution Molecular Dynamics Simulation
Matej Praprotnik, Luigi Delle Site, Kurt Kremer
We report adaptive resolution molecular dynamics simulations of a flexible linear polymer in solution. The solvent, i.e., a liquid of tetrahedral molecules, is represented within a…