4 papers
How Topology Shapes the Phase Behavior of Polyelectrolytes
David Beyer, Pierre J. Walker, Lena Tarrach +2
We develop a topology-specific theory of polyelectrolyte coacervation using the random phase approximation and apply it to both simple and complex coacervation. Our results for sta…
Intermittent molecular motion and first passage statistics for the NMR relaxation of confined water
Simon Gravelle, Benoit Coasne, Christian Holm +1
The structure and dynamics of fluids confined in nanoporous media differ from those in bulk, which can be probed using NMR relaxation measurements. We here show, using atomistic mo…
CO2-induced Drastic Decharging of Dielectric Surfaces in Aqueous Suspensions
Peter Vogel, David Beyer, Christian Holm +1
We study the influence of airborne CO2 on the charge state of carboxylate stabilized polymer latex particles suspended in aqueous electrolytes. We combine conductometric experiment…
Zero Shot Molecular Generation via Similarity Kernels
Rokas Elijošius, Fabian Zills, Ilyes Batatia +4
Generative modelling aims to accelerate the discovery of novel chemicals by directly proposing structures with desirable properties. Recently, score-based, or diffusion, generative…