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Hessische Wissenschaftlerinnen und Wissenschaftler unterschiedlichster Disziplinen benötigen Hochleistungsrechnen für ihre Forschung.
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Displaying 1 - 30 of 242
Biogenic Stabilizers: Structure – Property Relationships
Additives are crucial for the functioning and application of plastics. They enable applications in which special ...
NaturwissenschaftenPolymerforschung
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 ...
NaturwissenschaftenTeilchen, Kerne und Felder
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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 ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung-
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 ...
NaturwissenschaftenPhysik der kondensierten Materie -
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 ...
NaturwissenschaftenWasserforschung 
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Machine Learning Application in Automotive Catalysts
The computational resources of the Lichtenberg HPC were used in this project to train physics informed machine learning ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
Principles of On-Surface Synthesis
In the past centuries chemists have established a solid knowledge for the synthesis of molecules in solution. With the ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Wigner Sampling of Mössbauer-Parameters
Mössbauer spectroscopy is a powerful tool for investigating iron in molecular and especially amorphous systems. Combined ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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 ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
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 ...
NaturwissenschaftenTeilchen, Kerne und Felder
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 ...
NaturwissenschaftenOptik, Quantenoptik und Physik der Atome, Moleküle und Plasmen
Designing Materials With Photo-Induced Phase Transitions
The potential of chalcogenides in applications like optoelectronics, thermoelectrics, transparent contacts, and thin ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
NaturwissenschaftenPhysik der kondensierten MaterieIngenieurwissenschaftenMaterialwissenschaft
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 ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
NaturwissenschaftenTeilchen, Kerne und Felder-
High-Throughput Discovery of Mab and Mbene Superconductors
We survey the landscape of MAB and Mbene superconductors out of our previous high-throughput predictions using first ...
NaturwissenschaftenPhysik der kondensierten Materie 
Improved Nuclear Energy-Density Functionals from Local Chiral-Effective-Field-Theory Interactions
Nuclear energy density functionals successfully reproduce properties of nuclei across almost the entire nuclear chart ...
NaturwissenschaftenTeilchen, Kerne und Felder
Investigation of Photochemical Pathways to Metal-Nitrene Compounds from Azide Precursors I
Metal nitrene compounds are highly reactive species with a unique electronic structure. Such compounds are promising ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Investigation of Spin Isomers in SnNFe with N = 8-16
In the framework of the Collaborative Research Center (CRC 1487), iron is studied as a substitute for rare-earth metals ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Investigation of the Diastereodivergent Asymmetric Allylic Alkylation of Cyclobutenes
The Pd-catalyzed asymmetric allylic alkylation of cyclobutenes is known to proceed in a deracemizing, de-epimerizing and ...
NaturwissenschaftenMolekülchemie
Large-Scale Configuration Interaction for Ab Initio Nuclear Structure II
The prime goal of ab initio nuclear structure theory is the description of correlated systems of many nucleons based on ...
NaturwissenschaftenTeilchen, Kerne und Felder
MD-Simulations to Study the Effect of Electric Fields on the SARS-CoV-2 Postfusion Structure
The interaction between the Spike (S) glycoprotein and the ACE2 receptor on the host cell constitutes the pivotal ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
Model Predictive Control With Integrated Condition Observer for the Adjustment of Component Quality for Incremental Forming of Vulcanized Fiber
Over the past decade, there has been a significant shift in the industrial sector towards sustainability, leading to ...
IngenieurwissenschaftenProduktionstechnik
Modeling Soft and Biological Matter Systems
The project was majorly dedicated to build cell mechanistic models and study cell mechanics and cell migration. Both ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
Numerical Bounds on Few Body Sector-Lengths
Analyzing the correlation structure of quantum systems is central to understanding their behaviour. The notion of sector ...
NaturwissenschaftenTeilchen, Kerne und FelderIngenieurwissenschaftenInformatik
Optical Response of (Hetero)Adamantine Clusters
White light generation (WLG) is one of the most puzzling and exciting topics in nonlinear optics. Strictly speaking, WLG ...
NaturwissenschaftenPhysik der kondensierten Materie
