2 papers
cond-mat.stat-mech2026
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…
physics.chem-ph2024
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…