Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 31 - 60 of 129
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 ...
Natural SciencesTheoretical Condensed Matter Physics
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
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 ...
Natural SciencesMolecular 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
Phase Diagram of Inertial Active Brownian Particles
Active matter consisting of motile agents such as bacteria, algae, or synthetic microswimmers on the microscale and ...
Natural SciencesTheoretical Condensed Matter Physics-
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-
The Measurement-Based Quantum Eigensolver
In this project, our primary focus is to validate and benchmark the performance of a measurement-based variational ...
Natural SciencesOptics, Quantum Optics and Physics of Atoms, Molecules and PlasmasEngineering SciencesComputer Science 
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
Agent-Based Model of Radiation-Induced Lung Toxicity
Understanding the pathophysiology of lung fibrosis is of paramount importance to elaborate targeted and effective ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
CCDCGAN: Inverse design of crystal structures
Autonomous materials discovery with desired properties is one of the ultimate goals for modern materials science, and ...
Natural SciencesTheoretical Condensed Matter Physics
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 -
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 
Numerical Methods for the Model of Spatial Random Permutations and a Connection to Schramm-Loewner Evolution II
We made several numerical calculations regarding the model of Spatial Random Permutations (SRP). This is a model in ...
Natural SciencesMathematics
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
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
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
Structure Discrimination of SnNGa with N = 9–15
Since semiconductors are fundamental for modern technologies, the research is focused on such materials and their ...
Natural SciencesPhysical and Theoretical Chemistry
Understanding and Exploiting an Iron Catalysed Route to New Chemical Synthons
The project focuses on an iron catalysed method to prepare unprecedented chemical synthons, developed in the group of Dr ...
Natural SciencesPhysical and Theoretical Chemistry
Ab Initio No-Core Shell Model
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
Bayesian Inference of Cyclic Transcription Dynamics
Transcription is the process of converting DNA into RNA and is essential to cellular life. The transcription process ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Elucidating the CO2 Activation in the Context of the Reverse Water Gas Shift Reaction
The aim of the last project was to understand the CO2 activation over Au and Cu loaded ceria and bare indium oxide. In ...
Natural SciencesChemical Solid State and Surface Research-
From RNA Sequence to Coarse-Grained Molecular Dynamics
The dynamics of large biomolecules such as proteins or RNAs provide an important insight into their function and ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics 
Fully Open-Shell Medium-Mass Nuclei and Electromagnetic Observables for Ab Initio Nuclear Structure II
The ab initio description of nuclear structure phenomena has progressed tremendously over the past years. In particular ...
Natural SciencesParticles, Nuclei and Fields
