Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 30 of 91
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
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
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
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 ...
NaturwissenschaftenTeilchen, Kerne und Felder -
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 
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
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
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
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 ...
Natural SciencesParticles, Nuclei and Fields
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 ...
Natural SciencesPhysical and Theoretical Chemistry
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 ...
Natural SciencesPhysical and Theoretical Chemistry
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 ...
Natural SciencesParticles, Nuclei and Fields
Numerical Bounds on Few Body Sector-Lengths
Analyzing the correlation structure of quantum systems is central to understanding their behaviour. The notion of sector ...
Natural SciencesParticles, Nuclei and FieldsEngineering SciencesComputer Science-
Precision Nuclear Structure Calculations with the In-Medium Similarity Renormalization Group
The structure of nuclei gives fundamental insight into strong interactions between nucleons, beyond-standard-model ...
Natural SciencesParticles, Nuclei and Fields 
Properties of Iron-Tin Clusters
For transition metal doped clusters, the transition metal and the host element play a fundamental role in the physical ...
Natural SciencesPhysical and Theoretical Chemistry
Structure Discrimination and Magnetic Properties of FeSnN with N =8–15
In the framework of the Collaborative Research Center (CRC 1487), iron is studied as a substitute for rare-earth metals ...
Natural SciencesPhysical and Theoretical Chemistry
Towards a Mobility Preserving Coarse-Grained Model: A Data Driven Approach
Coarse-grained molecular dynamics (MD) simulation provides a faster alternative to all-atom MD simulation, essential for ...
Natural SciencesPhysical and Theoretical Chemistry
Understanding and Exploiting an Iron Catalysed Route to New Chemical Synthons II
The project focuses on an iron catalysed method to prepare unprecedented chemical synthons, developed in the group of Dr ...
Natural SciencesPhysical and Theoretical Chemistry
Fully Open-Shell Medium-Mass Nuclei and Electromagnetic Observables for Ab Initio Nuclear Structure III
The ab initio description of nuclear structure phenomena has progressed tremendously over the past years. In particular ...
Natural SciencesParticles, Nuclei and Fields-
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 
Insights Into Molecular Cluster Materials With Adamantane-Like Core Structure by Considering Dimer Interactions
A class of cluster materials with an adamantane-like core structure (AdR4 or [(RE)4T6]; R=organic structure; E=Si, Ge ...
Natural SciencesPhysical and Theoretical Chemistry-
Matrix Elements of Next-Generation Chiral Interactions
The goal of ab initio nuclear structure theory is the description of nuclei from first principles without uncontrolled ...
Natural SciencesParticles, Nuclei and Fields 
Numerische Simulation der Schmelzwasserperkolation in Firn
The assessment of the state of continental ice sheets has become a major issue in recent years and decades. These ...
Natural SciencesGeophysics and Geodesy
On the Protonation of Verdazyl Species in Aqueous Acidic Electrolytes
Verdazyl radicals are discussed as a possible candidate for application in organic redox flow batteries. These species ...
Natural SciencesPhysical and Theoretical Chemistry
Optical Spectroscopy, Dielectric Properties and Structure Discrimination of SnN (20 ≤ N ≤ 40)
The previous investigation of neutral SnN clusters with N = 6 - 20 showed that for clusters with N ≤ 15 prolate ...
Natural SciencesPhysical and Theoretical Chemistry
