Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 391 - 420 of 587
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
Influence of Osmolytes on the Solvation of Peptides and Model-Peptides
The influence of osmolytes, like Trimethylamine-N-oxide (TMAO) and urea, on protein folding is well studied, yet the ...
Natural SciencesPhysical and Theoretical Chemistry
Interface Phenomena in Battery Materials and Exchange Spring Magnets
The project focused on interface phenomena in battery materials and exchange spring magnets but also studied the ...
Engineering SciencesMaterials EngineeringMaterials Science
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 -
Investigating the Switching Dynamics of an Ammonium-tagged Azobenzene in the Gas Phase and in Polar Solvents
Our investigation aimed at determining the photo-physical properties of an ammonium tagged azobenzene 1 in comparison to ...
Natural SciencesMolecular Chemistry 
Investigation of the Cell Size Effect of CeO2 on the Calculated Raman Spectra of VOx/CeO2 Catalysts
Ceria (CeO2) is an important support material for transition metal based oxides like vanadia (VOx). These VOx/CeO2 catal ...
Natural SciencesChemical Solid State and Surface Research
Investigation of Vacancy Diffusion in Crystalline LIPON Compounds by Means of Density Functional Theory
Due to an ever-increasing energy demand worldwide, new and efficient energy storage systems are needed more and more ...
Natural SciencesPhysical and Theoretical Chemistry
Investigations of the Flame Dynamics of a Side Wall Quenching Flame
Since nearly 86% of the world wide energy demand is obtained through combustion, it is necessary to improve related ...
Engineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics
Ion Conduction and Defect Formation in Sodium Bismuth Titanate Studied by Density Functional Theory Calculations
Atomistic calculations enable us to observe processes on the micro scale, where common continuum mechanics are not valid ...
Engineering SciencesMaterials Science
Lagrangian / Eulerian Interface Approximation (LEIA)
Accurate and efficient tracking of sharp interfaces that separate fluids that do not mix or fluids and solids is a ...
Engineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics-
Large Eddy Simulations of Turbulent Combustion Basing on the Eulerian Stochastic Field Method Coupled to Flamelet Progress Variable Approach Using OpenFOAM Code
The present trend in energy consumption shows ever increasing energy demand to servemultitude of reasons such as ...
Engineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics -
Large-Scale Configuration Interaction for (Ab Initio) Nuclear Structure
The prime goal of ab initio nuclear structure theory is the description of strongly interacting systems starting from ...
Natural SciencesOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas -
LES of Coal Combustion in the Context of FGM Tabulated Chemistry
The objective to reduce the emission of the greenhouse gas CO2 has a high priority in today’s energy supply. However, in ...
Engineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics 
London Dispersion Forces in Structure and Reactivity
London dispersion forces help explaining unexpected attractive interactions of organic material. During the last century ...
Natural SciencesMolecular Chemistry
Mapping the Genetics of Neuropsychological Traits to Molecular NETworks of Human Brain
The complex architecture of neuropsychiatric disorders comprises of distinct neuropsychological traits. Previous studies ...
Life SciencesBasic Research in Biology and Medicine
Mathematical Modeling and Numerical Analysis of Transfer Processes at Dynamical Contact Lines in Fuid Mechanics
Dynamic wetting phenomena are omnipresent in nature and technology. The legs of the water-strider make use of a ...
Engineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics-
Matrix Elements of Next-Generation Chiral Interactions
In recent years interactions from chiral effective field theory (chiral EFT) have been used very successfully in ab ...
Natural SciencesParticles, Nuclei and Fields 
Matrix Isolation of Sulfur Containing Reactive Intermediates
Sulfur-containing compounds present in the earth’s atmosphere impact cloud formation and thus our climate. The main ...
Natural SciencesMolecular ChemistryPhysical and Theoretical Chemistry
Measuring London Dispersion Interactions in Solution
Adding dispersion energy donors (DED) to a system can severely change the outcome of a reaction.[1] The concept of a DED ...
Natural SciencesMolecular Chemistry
Metal-Free Dimerization of Terminal Alkynes Catalyzed by a Pyridonate Borane Complex
We have recently reported the synthesis of a pyridonate borane complex that reversibly activates dihydrogen under mild ...
Natural SciencesMolecular Chemistry
Metal/Organic Interfaces Studied with Density Functional Theory
Metal/organic interfaces are found in several technologies that are key to developing modern electronic devices ...
Natural SciencesChemical Solid State and Surface Research
Modeling of Sortase-Linker Interactions for the iGEM Competition
Sortase A7M is an enzyme, which catalyzes the linking reaction of the N-terminal and the Cterminal region of two ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Modelling of Nanoparticle Generation due to a Short Laser Pulse and Nanoparticle Ablation in Different Media
This work is a successor of our previous study [1], were the mechanism of periodic nanostructuring process due to UV ...
Natural SciencesTheoretical Condensed Matter Physics
Multiscale Modeling of the Impact of Dislocations on the Electro-Chemo-Mechanical Behavior of Lithium-Ion Battery Electrodes
In this project, diffusion in Lithium-ion battery-electrodes is investigated on the microscale. Diffusion is often an ...
Engineering SciencesMaterials Science-
NIR Excitation and Tunneling of Dihydroxycarbene
While quantum-mechanical tunneling (QMT) was recognized early in the emerging field of quantum theory as an accelerating ...
Natural SciencesMolecular Chemistry 
Numerical Simulation and Analysis of Wetting Phenomena in Inkjet Printing
Droplet impingement and spreading are of particular relevance for various technical applications, including inkjet ...
Engineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics
Numerical Simulation and Analysis of Wetting Phenomena in Inkjet Printing
Droplet impingement and spreading are of particular relevance for various technical applications, including inkjet ...
Engineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics-
Numerical Simulation of Physiological Pulsuating Flows in Aneurysm Models
In the present investigation, the Lichtenberg supercomputer was used for the numerical simulation of steady and ...
Life SciencesMedicineNatural SciencesNumerical Mathematics and OptimizationEngineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics
