Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 30 of 65
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
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
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
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 ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Modeling Soft and Biological Matter Systems
The project was majorly dedicated to build cell mechanistic models and study cell mechanics and cell migration. Both ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
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
Unraveling SARS-Cov-2 Spike Protein Conformational Dynamics Under the Influence of Electric Fields
The spike glycoprotein's interaction with the ACE2 receptor on the host cell is the crucial initial step for virus entry ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
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
Testing and Development of Methods for the Calculation of Phase Diagrams of Interatomic Potentials
Understanding the behavior of different materials not only furthers general knowledge, but can also often be used for ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Activation of Small Molecules With Metal-Free Systems
Ammonia borane (NH3BH3) is an easy to handle solid capable of releasing up to 3 equivalents of dihydrogen and therefore ...
Natural SciencesMolecular Chemistry
Calculating Photoelectron Binding Energies on Organic Molecules to Assist Photoemission Spectra Interpretation
The photoelectron spectroscopy data of organic molecules, in our case organic semiconductors, are mainly dominated by ...
Natural SciencesChemical Solid State and Surface Research
Calculations of Vibrational Spectra for Different Facets of Ceria Using Density Functional Theory (DFT)
Ceria is an important support material for precious metals to catalyze oxidation reactions such as CO oxidation or the ...
Natural SciencesChemical Solid State and Surface Research
Computational Modelling of Multiple Photoswitches
The computational modeling of molecular transformations in organic chemistry, e.g. photo-inducible isomerizations of ...
Natural SciencesMolecular Chemistry
Phase Diagram Calculations for Interatomic Potentials
Understanding the behavior of different materials not only furthers general knowledge, but can also often be used for ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Prebiotic Formation of Sugars and Amino Acids Using Aminomethylene
After the matrix isolation of aminomethylene (H-C̈-NH2)[1] we study further the formation of amino acids and sugars in ...
Natural SciencesMolecular Chemistry
Asymmetric, Lewis-Acid Catalysed, Diels-Alder Reactions of Phthalazine
Novel methods to access complex molecular structures open new avenues for applications in medicalas well as material ...
Natural SciencesMolecular Chemistry-
Bidentate Lewis-Acid Catalysed Diels-Alder Reactions
Novel methods to access complex molecular structures open new avenues for applications in medical as well as material ...
Natural SciencesMolecular Chemistry -
Computational Modeling of Photoswitches and Diels-Alder Reactions
The computational modeling of molecular transformations in organic chemistry, e.g. photo-inducible isomerizations of ...
Natural SciencesMolecular Chemistry -
Design and Synthesis of Arylphosphinidenes and Phosphirenes
It is well-known that the irradiation of aromatic azides, including phenyl azide, in solution and at cryogenic ...
Natural SciencesMolecular ChemistryPhysical and Theoretical Chemistry 
Effect of Strain on Transport Properties in Solid Electrolytes
Solid electrolytes (SE) in all-solid-state batteries due to their high safety and flexibility in design have attracted ...
Natural SciencesChemical Solid State and Surface Research
Free-Stream Coherent Structures in the Asymptotic Suction Boundary Layer
The asymptotic suction boundary layer (ASBL) is a flow that develops over a flat bottom plate in the presence of suction ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics-
Functionalization of Hydrocarbons Trough Novel HAT-Agents
Alkanes are attractive feedstock chemicals due to their natural occurrence and they offer access to a wide variety of ...
Natural SciencesMolecular Chemistry -
Gas-Phase Sugar Formation Using Hydroxymethylene as the Reactive Formaldehyde Isomer
Carbohydrates “(CH2O)n” or sugars are the formal adducts of carbon (atoms) to water with a repeating unit that ...
Natural SciencesMolecular Chemistry 
Global Optimization of Gadolinium Doped Tin Clusters
Gadolinium-doped tin clusters belong to an interesting class of nanoalloys. They combine the quasi-aromatically ...
Natural SciencesMolecular Chemistry-
In Silico Design and Synthesis of Novel, Metal-Free Systems for Bond Activation and Catalysis
Our research focuses on the activation of stable bonds/small molecules. This is traditionally accomplished by transition ...
Natural SciencesMolecular Chemistry 
Inertial Transfer in Saturated Magnetohydrodynamic Dynamos
The ratio of viscous to Joule dissipation in turbulent conducting fluids is of importance in solar- and astrophysical ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Intermolecular London Dispersion Interactions of Azobenzene Switches
Azobenzenes (AB) are promising candidates for molecular solar thermal energy storage (MOST) systems. After synthesizing ...
Natural SciencesMolecular Chemistry-
Investigating of New Supramolecular Complexes
Curved aromatic molecules are unique compounds as they combine special properties due to the delocalized π-system, with ...
Natural SciencesMolecular Chemistry
