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Data for the paper "Chemical potentials of hydrogen-bonded aqueous mixtures...
In this folder, you can find the raw data reported in: https://doi.org/10.1063/5.0326808 -
A mixture theory formulation for active suspensions
We model an active suspension using the mixture theory. The suspension consists of a linear viscous liquid infused with multiple identical self‐propelled active particles. The... -
Continuum Modeling and Numerical Simulation of Active Suspensions in Curved Channels
This paper presents a two-fluid model to simulate the behavior of uniformly oriented active suspensions in curved annular channels. Active suspensions consist of self-propelled... -
Tensor Channel Equivariant Graph Neural Networks for Molecular...
This paper improves uponn the previous paper published at the NeurIPS '25 ML4PhysicalScience-Workshop by using overcomplete generating sets rather than a basis to represent... -
Discretizing Group-Convolutional Neural Networks for 3D Geometry in Feature...
A paper that describes how to speed-up deep learning on 3D point clouds with (G-)CNNs by compressing its linear representation layers by a local partial symmetry analysis. -
General Nonlinearities in SO(2)-Equivariant Networks (Paper)
Handling general nonlinearities in group-convolutional networks with SO(2)-invariance. -
Graph Neural Networks with Local Frames (Paper)
The paper describes a graph neural network architecture that uses local frames to predict local geometric properties.. -
ICML25 ARC-AGI Challange Paper
The paper describes the techniques used in the competition for the ARC (Version 1) challenge, which the authors won in 2024. -
Local-density-dependent potentials for conjugated organic molecules
Processed (=secondary) data for figures contained in both manuscripts. -
Slip-Spring Hybrid Particle-Field Model for Coarse-Graining Branched Polymer...
Detailed description of the extension of the Roberto method (HPF-MD + slip-springs) to branched polymers. -
Ethanolic Disinfectants Disintegrating Coronavirus Model Membranes
Dissipative particle dynamics simulation of how ethanol-containing disinfectants weaken and ultimately destroy the membranes of corona viruses -
Mobility of polymer melts in a regular array of carbon nanotubes
Simulation of the diffusion in polymer melts in an array of obstacles (here: carbon nanotubes) using the Roberto method (HPFZ-MD + slip-springs). -
Viscosity calculation with hybrid particle-field molecular dynamics simulations
Extension of the HPF-MD method (as used in Roberto) to calculate shear viscosities: (i) replace original force interpolation by a local-momentum conserving scheme (central... -
Molecular Structure and Dynamics in Wet Gecko β-Keratin
Coarse-grained molecular dynamics simulation of Gecko keratin interacting with a solid substrate under various wet and dry conditions, pull-off forces, dry adhesion. -
Water Uptake by Gecko β-Keratin
Grand-canonical atomistic simulation of the water uptake by gecko β-keratin at different relative humidities, influence of water content on its volume swelling and elasticity. -
Continuum–Particle Coupling for Polymer Simulations
Development of a new scheme for concurrent coupling of molecular dynamics and finite element simulations. Application to large-scale deformation of polymer glasses. -
Self-Assembly of Model Triblock Janus Colloidal Particles in Two Dimensions
Steered simulation of two-dimensional self-assembly of triblock Janus particles on a solid substrate into different ordered structures. Dependence of structure, pathway, and... -
Self-Assembly of Model Three- and Four-Patch Colloidal Particles in Two Dimensions
Assembly of patchy particles on a substrate into ordered structures, depending on their surface structure and chemistry. -
Metadynamics of Three-Dimensional Nanocrystals of Triblock Janus Nanoparticles
Steered simulation of colloidal-crystal formation from triblock Janus particles by metadynamics. Colloidal-crystal structures and relative free energies. Assembly pathways.