5 citations · 9 across the 5 of their papers we have counts for
5 papers
Importance of nuclear quantum effects on the structure of supercooled water around its liquid--liquid critical point
Michael Beerbaum, Julian Heske, Jure Gujt +1
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in t…
On the transport of CO through humidified facilitated transport membranes
M. Logemann, J. Gujt, T. Harhues +2
Membrane-based CO removal from exhaust streams has recently gained much attention as a means of reducing emissions and limiting climate change. Novel membranes for CO remov…
Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction
Jure Gujt, Peter Zimmer, Frederik Zysk +4
In this work, second-generation Car-Parrinello-based QM/MM molecular dynamics simulations of small nanoparticles of NbP, NbAs, TaAs and 1T-TaS in water are presented. The first…
Effects of ion concentration and solvent composition on the properties of water-methanol solutions of NaCl. NPT molecular dynamics computer simulation results
M. Cruz Sanchez, J. Gujt, S. Sokolowski +1
Isothermal-isobaric molecular dynamics simulations are used to examine the microscopic structure and other properties of a model solution consisting of NaCl salt dissolved in water…
Isobaric-isothermal molecular dynamics computer simulations of the properties of water-1,2-dimethoxyethane model mixtures
J. Gujt, H. Dominguez, S. Sokolowski +1
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of co…