Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 31 - 60 of 84
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
An Atomic Scale Perspective of Deformation Mechanims of Metallic Glasses
Holding unique characteristics, such as a high strength and large elastic limit, metallic glasses are advanced materials ...
Engineering SciencesMaterials Science
Computational Modelling of Multiple Photoswitches
The computational modeling of molecular transformations in organic chemistry, e.g. photo-inducible isomerizations of ...
Natural SciencesMolecular Chemistry
Cooperative kinetics of defects and domain structures in ferroelectrics
Thin films of lead zirconate-titanate (PZT) belong to the most widely used ferroelectric materials. They possess large ...
Engineering SciencesMaterials Science
Defect Properties of Lead-Free Antiferroelectrics for Energy Storage Applications
Dielectric capacitors are considered to be promising candidates for energy storage applications in high power ...
Engineering SciencesMaterials Science
Intermediate Bands in Indium Thiospinels
In Cu(In,Ga)(S,Se)2 (CIGS) thin-film solar cells, Ga gradient forms readily during the CIGS growth resulting to a high ...
Engineering SciencesMaterials Science
Modelling of All Solid-State Lithium Ion Thin Film Battery
The solid-solid interface is a critical obstacle to limit the performance of all-solid-state lithium-ion thin film ...
Engineering SciencesMaterials Science
Modelling of Na-Ion Conductors
NASICON, short for Na+ Superionic Conductor, is a group of materials with the composition Na1+xZr2SixP3-xO12 with 0 < x ...
Engineering SciencesMaterials Science
Multi-Scale Modeling of Additive Manufactured Magnetic Materials
In need for alternatives to conventional cooling devices, the magnetocaloric effect (MCE) is one of the most promising ...
Engineering SciencesMaterials Science
Phase Field Simulation of Ferroelectrics and Antiferroelectrics
The electromechanical coupling properties of ferroelectric materials are widely studied and used to design macro and ...
Engineering SciencesMaterials Science
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
Structure-Property Relationships in Metallic Glasses
The current limits of metallic glasses are tied to their brittle behavior at room temperature [1]. To overcome brittle ...
Engineering SciencesMaterials Science
Ab-initio Modeling of Battery Materials
Improved batteries are needed to meet increasing energy demands worldwide (e.g., portable and medical devices, e ...
Engineering SciencesMaterials Science
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
Chemo-Mechanical Analysis of Inverse Opal Structures as Cathode for Lithium-Ion Batteries
Lithium-ion batteries are the fundamental technology of energy storage for all kind of mobile devices. The never ...
Engineering SciencesMaterials Science-
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 
Ductile Shape Memory-Amorphous Nanolaminates
We model the deformation behaviour of metallic amorphous/crystalline nanolaminate systems using molecular-dynamics ...
Engineering SciencesMaterials Science-
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 
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 
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
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
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
