Towards Multi-Level Modeling of Self-Assembling Intelligent Micro-Systems

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We model, via classical molecular dynamics simulations, the plastic phase of ice VII across a wide range of the phase diagram of interest for planetary investigations. Although structural and dynamical properties of plastic ice VII are mostly independent o ...

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Exact exchange is a primordial ingredient in Kohn–Sham Density Functional Theory based Molecular Dynamics (MD) simulations whenever thermodynamic properties, kinetics, barrier heights or excitation energies have to be predicted with high accuracy. However, ...

Depletion interactions between colloids of discoidal shape can induce their self-assembly into columnar aggregates. This is an effect of entropic origin with important implications in a range of colloidal systems, particularly in the clustering of erythroc ...

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Towards Multi-Level Modeling of Self-Assembling Intelligent Micro-Systems

Chat with Graph Search

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Transferable machine-learning models of complex materials: the case of GaAs

Temperature- and pressure-dependence of the hydrogen bond network in plastic ice VII

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Characterising Structure and Stability of Materials using Machine Learning

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Aggregation of discoidal particles due to depletion interaction

Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats

Uncertainty estimation for molecular dynamics and sampling

Self-Assembly of Microscopic Rods Due to Depletion Interaction

On the Application of Small-Scale Turbines in Industrial Steam Networks