Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 30 of 259
Biogenic Stabilizers: Structure – Property Relationships
Additives are crucial for the functioning and application of plastics. They enable applications in which special ...
Natural SciencesPolymer Research
A Megaminx Solver
Twisty puzzles, such as the Rubik’s Cube, are among the most popular types of puzzles and continue to fascinate people ...
Natural SciencesMathematics
Bayesian Inferences of the Nuclear Equation of State
The dense matter equation of state (EOS), which describes the properties of matter at very high densities, plays a key ...
Natural SciencesParticles, Nuclei and Fields
CASSCF Study for Magnetic Properties of Transition Metal Doped Tin Clusters
Molecular beam experiments on metal clusters enable to investigate their physical properties in a vacuum without any ...
Natural Sciences
Computational Investigation of 19F NMR Chemical Shifts in Fe(II) Complexes
Selective fluorination of organic ligands is a powerful strategy to tune the polarizability and solvation properties of ...
Natural SciencesPhysical and Theoretical Chemistry
Computational Stability Investigations on High Entropy Oxides for Oxygen Evolution Electro-Catalysis
High-entropy alloys (HEAs) materials are well-defined by their formation of at least five or more principal elements in ...
Natural SciencesPhysical and Theoretical Chemistry
Controlling the Aggregation of Phosphorescent alkynyl-Pt-NHC Complexes via Silyl-DED Substitution
Non-covalent interactions (NCIs) not only govern the structure biomacromolecules such as proteins and DNA, but often ...
Natural SciencesPhysical and Theoretical Chemistry
Data Synthesis for Large-Scale Hydrodynamic Model Inference
Continuum models are of utmost importance in different fields of research and are often used to describe the macroscopic ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Defect chemistry and Band structure of NBT-xBT
Sodium bismuth titanate-barium titanate (Na0.5Bi0.5TiO3-BaTiO3, abbreviated as NBT- BT) with high Curie temperature and ...
Natural SciencesChemical Solid State and Surface Research-
First-Principles Calculations of Spectroscopic Signatures III
Linking experimental and theoretical observations on a physical system is one of the key objectives of modern science ...
Natural SciencesTheoretical Condensed Matter Physics 
High-Fidelity Calculations of Charge Transition Levels and Formation Energies of Point Defects in Strontium and Barium Titanate
Electroceramic materials are integral to modern technology, with applications ranging from capacitors and temperature ...
Natural SciencesTheoretical Condensed Matter Physics-
High-Throughput Screening of 2D Hybrid Organic-Inorganic Perovskites (HOIPs)
To meet the ever-growing global energy demand, researchers are continuously exploring new materials. Perovskites ...
Natural SciencesTheoretical Condensed Matter Physics -
Multiscale Simulations of Mass Transport in Physically Reconstructed Porous Media
The goal of this preparation project was porting and scalability analysis of the in-house parallel codes developed for ...
Natural SciencesPhysical and Theoretical Chemistry -
Physics Meets Peace Research: Nuclear Verification with HPC
In this peace research project, techniques for verifying the disarmament and arms control of nuclear weapons are ...
Natural SciencesParticles, Nuclei and Fields 
Three-Dimensional Core-Collapse Supernova Simulations With Nuclear Reaction Networks
Massive stars end their life in core-collapse supernovae (CCSN). These explosive events are triggered by the collapse of ...
Natural SciencesAstrophysics and Astronomy
Training of Deep Learning Models for Water Segmentation
Floods represent one of the most frequent and damaging natural disasters, causing loss of life, infrastructure failure ...
Natural SciencesGeophysics and GeodesyEngineering SciencesComputer Science-
Uncertainties with Low-Resolution Nuclear Forces
Uncertainty quantification is a key aspect of modern nuclear theory. Theories of nuclear forces and most many-body ...
Natural SciencesParticles, Nuclei and Fields -
Arsenic Transport in Natural Porous Media
Arsenic (As) contamination of groundwater is a problem of enormous scale and affects the health of millions of people ...
Natural SciencesWater Research 
Electronic Theory of the Magnetic Order in Thin Films
Symmetry, dimensionality, and local environment are essential elements affecting the magnetism of transition-metal ...
Natural SciencesTheoretical Condensed Matter Physics
Investigation of Iron Dopant Charge Transition Levels in Strontium and Barium Titanate
Ceramic materials have applications in various technological fields. They are used in many essential devices such as ...
Natural SciencesTheoretical Condensed Matter Physics
Investigation of Photochemical Pathways to Metal-Nitrene Compounds From Azide Precursors II
Azides are omnipresent in organic and inorganic chemical synthesis. They are readily introduced into molecules and allow ...
Natural SciencesPhysical and Theoretical Chemistry
Large-Scale Configuration Interaction for Ab Initio Nuclear Structure III
The prime goal of ab initio (hyper)nuclear structure theory is the description of correlated systems of many baryons ...
Natural SciencesParticles, Nuclei and Fields
Laser Ion Acceleration for ELI-NP Experiments
Laser-driven ion acceleration is an emerging field of research and one of the primary applications of high-power lasers ...
Natural SciencesOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas
Machine Learning Application in Automotive Catalysts
The computational resources of the Lichtenberg HPC were used in this project to train physics informed machine learning ...
Natural SciencesChemical Solid State and Surface Research
Principles of On-Surface Synthesis
In the past centuries chemists have established a solid knowledge for the synthesis of molecules in solution. With the ...
Natural SciencesTheoretical Condensed Matter Physics
Rational Design of Narrow-Hysteresis Materials by Tailoring Magnetoelastic Interactions III
Functional materials for magnetic cooling devices at room temperature are in focus for the materials scientists during ...
Natural SciencesTheoretical Condensed Matter Physics
Size Dependence of FeNC-Model Complexes’ Spectroscopic Parameters
While hydrogen is promising for energy storage or mobility applications, the platinum catalysts often needed to convert ...
Natural SciencesPhysical and Theoretical Chemistry
Spectroscopic Properties and ORR Reaction Paths for FeNC Catalyst Models
With street traffic being a major contributor to carbon dioxide emission and global warming, alternatives to the ...
Natural SciencesPhysical and Theoretical Chemistry
Structure Optimization, Dielectric and Magnetic Properties of Pure Silicon as well as Iron-Doped Silicon and Tin Clusters
The previous investigation of SnN clusters with N = 6−40 showed that below a clusters size of about 30 atoms, a prolate ...
Natural SciencesPhysical and Theoretical Chemistry
Wigner Sampling of Mössbauer-Parameters
Mössbauer spectroscopy is a powerful tool for investigating iron in molecular and especially amorphous systems. Combined ...
Natural SciencesPhysical and Theoretical Chemistry
