7 citations · 11 across the 3 of their papers we have counts for
3 papers
Computing Shear Viscosities from Molecular Dynamics Simulation: Comparing the OrthoBoXY Approach with the Green-Kubo Method
Marcel Brandt, Ralf Ludwig, Dietmar Paschek
We calculated shear viscosities of 15 neat molecular liquids from equilibrium molecular dynamics (MD) simulations using the OrthoBoXY approach and compare them to viscosities calcu…
When Theory Meets Experiment: What Does it Take to Accurately Predict H NMR Dipolar Relaxation Rates in Neat Liquid Water from Theory?
Dietmar Paschek, Johanna Busch, Angel Mary Chiramel Tony +5
In this contribution, we compute the H nuclear magnetic resonance (NMR) relaxation rate of liquid water at ambient conditions. We are using structural and dynamical information…
Computing the Frequency-Dependent NMR Relaxation of H Nuclei in Liquid Water
Dietmar Paschek, Johanna Busch, Eduard Mock +2
It is the purpose of this paper to present a computational framework for reliably determining the frequency-dependent intermolecular and intramolecular NMR dipole-dipole relaxation…