Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 10 of 10
A Machine-Learning Interatomic Potential for the Si-O System
Nowadays, atomistic simulations are becoming more and more important. Due to the increasing availability of ...
Engineering SciencesMaterials Science
Conquering Noise with Hardware Counters on HPC Systems
With increasing system performance and complexity, it is becoming increasingly crucial to examine the scaling behavior ...
Engineering SciencesComputer Science-
Influence of Osmolytes on the Solvation of Peptides and Model-Peptides
Protein stability in the complex solution environment of the living cell depends on several environmental factors ...
Natural SciencesPhysical and Theoretical Chemistry 
Interatomic Potentials for Amorphous Solids From Second Principles
Metallic glasses (MGs) can be produced by quickly quenching alloy melts. They typically show a higher elastic limit and ...
Engineering SciencesMaterials Science
Investigation of Domain Switching Mechanics of Perovskite Ferroelectrics using Molecular Dynamics Simulations
Ferroelectric ceramics with perovskite structure can be used in novel cooling applications based on the electrocaloric ...
Engineering SciencesProcess Engineering, Technical ChemistryMaterials Science
Molecular Dynamics Simulation of Fe-based Magnetocaloric Materials
Magnetocaloric materials are of interest for magnetic refrigeration of microfluidic reactors, electronic chips or other ...
Engineering SciencesMaterials Engineering
Multiscale Modelling of Cement-Based Materials
Overall objective of this project is to develop an elementary physical/chemical bridging model for the chemical reaction ...
Engineering SciencesConstruction Engineering and Architecture
Quantifying the Dynamic Acceleration upon Coarse-Graining Using Machine Learning
Coarse-Grained molecular dynamics simulation is a promising alternative to all-atom molecular dynamics simulation for ...
Natural SciencesPhysical and Theoretical Chemistry
Reinforcement of High-Entropy Metallic Glasses: A Molecular Dynamics Study
Since their invention in the 1960s, metallic glasses (MGs) gained great attention due to their high strength and elastic ...
Engineering SciencesMaterials Science
Unraveling SARS-Cov-2 Spike Protein Conformational Dynamics Under the Influence of Electric Fields
The spike glycoprotein's interaction with the ACE2 receptor on the host cell is the crucial initial step for virus entry ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
