23 citations · 40 across the 4 of their papers we have counts for
4 papers
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…