279 citations · 641 across the 13 of their papers we have counts for
14 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…
An OrthoBoXY-Method for Various Alternative Box Geometries
Johanna Busch, Dietmar Paschek
We have shown in a recent contribution [J. Phys. Chem.B 127, 7983-7987 (2023)] that for molecular dynamics (MD) simulations of isotropic fluids based on orthorhombic periodic bound…
OrthoBoXY: A Simple Way to Compute True Self-Diffusion Coefficients from MD Simulations with Periodic Boundary Conditions Without Prior Knowledge of the Viscosity
Johanna Busch, Dietmar Paschek
Recently, an analytical expression for the system size dependence and direction-dependence of self-diffusion coefficients for neat liquids due to hydrodynamic interactions has been…
Revisiting Imidazolium Based Ionic Liquids: Effect of the Conformation Bias of the [NTf] Anion Studied By Molecular Dynamics Simulations
Benjamin Golub, Jan Neumann, Lisa-Marie Odebrecht +2
We study ionic liquids composed 1-alkyl-3-methylimidazolium cations and bis(trifluoromethyl-sulfonyl)imide anions ([CMIm][NTf]) with varying chain-length …