Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 29 of 29
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
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
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
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
Optical Absorption Studies and Quantum Chemistry of a Tin Nanoparticle
Semiconductors are the fundament of modern technology and still in the focus of current research. With decreasing size ...
Natural SciencesPhysical and Theoretical Chemistry
Optical Spectroscopy, Dielectric Properties and Structure Discrimination of Sn+N (20≤N≤40) Clusters
Semiconductor materials are of great importance in the development of technological devices. In particular, the trend ...
Natural SciencesPhysical and Theoretical Chemistry
Quantum Chemical Investigation of Spectroscopic Properties of Iron Complexes as Models for Fe-N-C Fuel Cell Catalysts
Fe-N-C catalysts are a promising substitution material for rare and expensive platinum catalysts on the cathodic side of ...
Natural SciencesPhysical and Theoretical Chemistry
A Cosolvent Surfactant Mechanism Affects Polymer Collapse in Miscible Good Solvents
The coil-globule transition of aqueous polymers is of profound significance in understanding the structure and function ...
Natural SciencesPhysical and Theoretical Chemistry
Analysis of Magnetically Coupled Wavefunctions in Transition Metal Complexes
Magnetic interactions in transition metal complexes arise from coupling of unpaired electrons, usually localized ...
Natural SciencesPhysical and Theoretical 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
Cononsolvency in Aqueous Alcohols Solutions
Smart polymers respond to environmental factors such as change in temperature, pH, or solvent. An example is the ...
Natural SciencesPhysical 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
Global Optimization of Aluminum-doped Tin Clusters
Semiconductors are the fundament of modern technology and as such still a topic of current research. With decrease in ...
Natural SciencesPhysical and Theoretical Chemistry
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
Role of Preferential Cosolvent Adsorption in Cononsolvency
Cononsolvency refers to the effect in which a polymer chain in good solvent collapses when it is mixed with an ...
Natural SciencesPhysical and Theoretical Chemistry
Slip Spring DPD Simulations of Flash Nano-Precipitation from Polymer Solutions
A recent and promising method to synthesize nanoparticles of defined size and structure is the so-called flash ...
Natural SciencesMolecular ChemistryPhysical and Theoretical Chemistry
Redox Chemistry of Ternary Graphite Intercalation Compounds
Sodium-ion batteries (SIBs) are considered as alternatives to lithium-ion batteries (LIBs), showing a potential in ...
Natural SciencesPhysical and Theoretical Chemistry
Effektives Potential für ultrakurzpulslaser angeregtes Silizium
Silizium ist eines der wichtigsten Elemente in der modernen Halbleitertechnik und daher unverzichtbar in der Computer- ...
Natural SciencesPhysical and Theoretical ChemistryOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas
How does Toluene Dissolve Low-Molecular-Weight Polystyrene?
Many industrial applications, like nanolithography, gas separation based on membranes, plastic recycling and drug ...
Natural SciencesPhysical and Theoretical Chemistry
Importance-Truncated Valence-Space Shell Model and Energy-Variance Extrapolation
In nuclear structure theory, models have been developed which describe nuclear properties precisely. One well ...
Natural SciencesPhysical and Theoretical ChemistryOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas
Ionenspezifische Effekte auf das Faltungsgleichgewicht von Polyacrylamiden
Im Rahmen meiner Masterarbeit beschäftige ich mit dem Einfluss von Ionen auf das Faltungsgleichgewicht von ...
Natural SciencesPhysical and Theoretical Chemistry-
Molecular Models of Wetting and Adhesion Phenomena
Our research activity deals with interfaces and especially with adhesion and wetting phenomena between liquids and soft ...
Natural SciencesPhysical and Theoretical Chemistry -
Molecular Perspective of Wetting: Simulation and Theory
In our daily life and many of industrial applications, we usually find fluids which interact with solid substrates ...
Natural SciencesPhysical and Theoretical Chemistry -
Monte-Carlo-Simulationen der elektronischen Eigenschaften von Graphen
Das Projekt befasst sich mit der ab-initio Simulation der elektronischen Eigenschaften von Graphen (einem ...
Natural SciencesChemical Solid State and Surface ResearchOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas 
Scale-up of Calcium Carbonate Looping Technology for Efficient CO2 Capture from Power and Industrial Plants
Multiphase flows are widely present in chemical processes, energy supply and carbon capture and storage technologies ...
Natural SciencesPhysical and Theoretical ChemistryEngineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics-
Thermodynamic Mechanism of the Osmolyte Effects on the Folding/ Unfolding Equilibrium of (Bio)macromolecules in Aqueous Solution
Macromolecules in aqueous solution, such as water soluble polymers or proteins, coexist as an ensemble of folded states ...
Natural SciencesPhysical and Theoretical Chemistry
