Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 30 of 50
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
Calculating Reaction Energy Barrier of HCN Formation From CH2O With CuSSZ13 Zeolite Catalyst
Biomass-derived fuels are promising candidates to replace traditional fossil-based fuels for mobility and propulsion but ...
Engineering SciencesProcess Engineering, Technical Chemistry
CompuGene Student Lab Protein Engineering
The field of protein engineering is a rapidly evolving area of research that holds great promise for numerous ...
Engineering SciencesComputer Science
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
Learning by Building: Construction of Voltage-Dependent Ion Channels from Modular Components II
Voltage-dependent K+ channels are facilitators of a diverse set of physiological processes, including neuronal signaling ...
Life Sciences-
Parametric Study on Determination of Load-Bearing Capacity of Dry-stacked Masonry Wall under Cyclic Loading
In the research area of circular building design, design concepts for sustainable masonry are being implemented using ...
Engineering SciencesConstruction Engineering and Architecture 
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
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
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
Learning by Building: Construction of Voltage-Dependent Ion Channels From Modular Components
As facilitators of ionic currents across biological membranes, voltage-dependent K+ channels are involved in a broad ...
Life SciencesBasic Research in Biology and Medicine
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
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 ...
Engineering SciencesProduction Technology
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
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-
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 
Modelling of the Deformation Behaviour of Metal-Matrix-Composite Material with Brittle Cores
Permanent magnets are the key component of electric motors and generators, which currently have a high demand in the ...
Engineering SciencesProduction Technology
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
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
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
Investigation of the Electronic Structure of Nitrogen Photoactivation Complexes
Ammonia derived from atmospheric N2 and fossil H2 in the Haber-Bosch process represents the main source of nitrogen ...
Natural SciencesPhysical and Theoretical Chemistry
Modeling of Large Proteins in DNA Repair
DNA-PKcs is a gateway protein of the Non-Homologous End Joining DNA Repair Pathway. Which is the process of repairing ...
Natural SciencesEngineering SciencesComputer Science
Molecular Dynamics Study of the Sodium/Potassium Channels HCN
Ion channels play a fundamental key role in all living organisms and are crucial for the signal transduction of neurons ...
Life SciencesBasic Research in Biology and Medicine
Multi-Scale Modeling of Additive Manufactured Magnetic Materials
In 2018, Gottschall et al. proposed a multi-stimulit concept for magnetocaloric cooling. [1] The energy consumption ...
Engineering SciencesMaterials Science
