Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 30 of 297
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
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
GPU-Accelerated Solution of Many Small ODE Systems for High-Temperature Component Lifetime Modeling
Predicting the lifetime of components designed for very high temperatures is crucial for improving the efficiency and ...
Engineering SciencesMaterials ScienceComputer Science-
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 -
Atomic Scale Modeling of Coherent Phase Transitions in Energy Storage Materials
Hydrogen has emerged as a crucial element in the pursuit of decarbonization and the transition to a sustainable energy ...
Engineering SciencesMaterials Science 
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 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
Simulation of in-situ Alloying of High Entropy Alloys During Additive Manufacturing Using Molecular Dynamics
Laser powder bed fusion (LPBF) is an additive manufacturing technology involving a gradual build-on of layers to form a ...
Engineering SciencesMaterials Science
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
Testing a Sampling Based Method for Capturing the Mössbauer Spectroscopy’s Temperature Dependence
Combined with quantum chemical calculations, Mössbauer spectroscopy is a powerful tool to elucidate the structure of ...
Natural SciencesPhysical and Theoretical Chemistry-
Topological Susceptibility at High Temperatures from Lattice Quantum Chromodynamics II
Two unsolved problems in the standard model of particle physics are the strong CP-problem and the nature of dark matter ...
Natural SciencesParticles, Nuclei and Fields -
Topological Susceptibility at High Temperatures from Lattice Quantum Chromodynamics II
Two unsolved problems in the standard model of particle physics are the strong CP-problem and the nature of dark matter ...
NaturwissenschaftenTeilchen, Kerne und Felder 
Understanding the Detrimental Nature of Dislocations in Layered Cathode Active Materials II
Layered transition metal oxides, derived from the model system LiCoO2, are used as cathode materials in Li-ion batteries ...
Engineering SciencesMaterials Science
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
An Agent-Based Model of Radiation-Induced Lung Fibrosis
Radiation-induced lung injuries such as pneumonitis and lung fibrosis (RILF) can lead to respiratory failure and ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Calculation on the Sphaleron Rate on 4D Lattices
Quantum Chromodynamics (QCD), sometimes referred to as the strong force, explains the forces that govern atomic nuclei ...
Natural SciencesParticles, Nuclei and Fields
Cold Quantum Gases in two Dimensions with IM-SRG and FCI
Ultracold atomic gases allow for a high control over experimental parameters such as the particle number or the ...
Natural SciencesOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas
Deformation Phenomena in Metallic Glass/High Entropy Nanolaminates
The application of metallic glasses (MGs) is limited by their brittle behavior at room temperature [1]. In order to ...
Engineering SciencesMaterials Science
Designing Materials With Photo-Induced Phase Transitions
The potential of chalcogenides in applications like optoelectronics, thermoelectrics, transparent contacts, and thin ...
Natural SciencesTheoretical Condensed Matter Physics
Dislocations for Defect-Based Quantum Computing
A quantum computer is a device that exploits quantum behavior to solve a computational problem that cannot be tackled ...
Natural SciencesTheoretical Condensed Matter PhysicsEngineering SciencesMaterials Science
First-Principles Calculations of Spectroscopic Signatures II
Linking experimental and theoretical observations on a physical system is one of the key objectives of modern science ...
Natural SciencesTheoretical Condensed Matter Physics
Fully Open-Shell Medium-Mass Nuclei and Electromagnetic Observables for Ab Initio Nuclear Structure IV
The ab initio description of medium-mass nuclei is one of the most dynamic frontiers in nuclear structure theory. One ...
Natural SciencesParticles, Nuclei and Fields
High-Throughput Design Co-based Heusler Alloys as Multi-Functional Magnetic Materials via Substitutional Doping
Heusler alloys are a remarkable class of intermetallic materials with a wide spectrum of intriguing physical properties ...
Engineering SciencesMaterials Science
