1.3k citations · 2.6k across the 33 of their papers we have counts for
32 papers
Fluid flow inside slit-shaped nanopores: the role of surface morphology at the molecular scale
Giorgia Marcelli, Tecla Bottinelli Montandon, Roya Ebrahimi Viand +1
Non-equilibrium molecular dynamics (NEMD) simulations of fluid flow have highlighted the peculiarities of nanoscale flows compared to classical fluid mechanics; in particular, boun…
Gaining Cross-Platform Parallelism for HAL's Molecular Dynamics Package using SYCL
Viktor Skoblin, Felix Höfling, Steffen Christgau
Molecular dynamics simulations are one of the methods in scientific computing that benefit from GPU acceleration. For those devices, SYCL is a promising API for writing portable co…
Stochastic pH oscillations in a model of the urea-urease reaction confined to lipid vesicles
Arthur V. Straube, Stefanie Winkelmann, Christof Schütte +1
The urea-urease clock reaction is a pH switch from acid to basic that can turn into a pH oscillator if it occurs inside a suitable open reactor. We study the confinement of the rea…
Thermodynamic relations at the coupling boundary in adaptive resolution simulations for open systems
Abbas Gholami, Felix Höfling, Rupert Klein +1
The adaptive resolution simulation (AdResS) technique couples regions with different molecular resolutions and allows the exchange of molecules between different regions in an adap…
Generalized master equation for first-passage problems in partitioned spaces
Daniela Frömberg, Felix Höfling
Motivated by a range of biological applications related to the transport of molecules in cells, we present a modular framework to treat first-passage problems for diffusion in part…
Finite-size corrections for the static structure factor of a liquid slab with open boundaries
Felix Höfling, Siegfried Dietrich
The presence of a confining boundary can modify the local structure of a liquid markedly. In addition, small samples of finite size are known to exhibit systematic deviations of th…