Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 91 - 120 of 131
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-
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 
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 
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
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-
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 
p3Enum: A Parallel, Parameterizable Open-Source Framework for Enumeration with Extreme Pruning
In our project, we investigate the hardness of various instances of the shortest vector problem (SVP) which are the ...
Engineering SciencesComputer Science
Parallelizing the Level 2A Processor for Sentinel-2 Satellite Imagery
In June 2017, ESA started systematic Level 2A processing of Sentinel-2 acquisitions over Europe using the cloud ...
Engineering SciencesComputer Science-
Performance Analysis of BoSSS Solver Package (Bachelor Thesis)
The Bounded Support Spectral Solver (BoSSS) is developed as a flexible solver package to enable research in (mostly) ...
Engineering SciencesComputer Science -
Performance Analysis of BoSSS Solver Package
The Bounded Support Spectral Solver (BoSSS) is developed as a flexible solver package to enable research in (mostly) ...
Engineering SciencesComputer Science 
Robot Skill Learning
The project investigated probabilistic motor skill learning for simulated robots. In detail the project looked into the ...
Engineering SciencesComputer Science-
Selective Organic Reactions Enabled by Isotope-Controlled Tunneling Reactivity
A large kinetic isotope effect (KIE) is one of the criteria that indicates quantum mechanical tunneling in a chemical ...
Natural SciencesMolecular 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-
Stabilization by Dispersion Donors in the Z Isomer of Non-Symmetric Azobenzene
The determination of the strength of London dispersion interactions between polarizable groups is connected with some ...
Natural SciencesMolecular Chemistry 
Synthesis and Conformational Analysis of Parent Perhydroazulenes
Perhydroazulenes are common structural motifs in a variety of terpene natural products. Despite of their structural ...
Natural SciencesMolecular Chemistry-
The Role of Dispersion in Catalysis
London dispersion (LD) interactions constitute the attractive part of the van-der-Waals potential and they have been ...
Natural SciencesMolecular Chemistry 
Toward a Better Understanding of Dispersion Interactions in Organic Reactions
London Dispersion (LD)[1-3] interactions are noncovalent interactions that hold together nonpolar or weakly polar ...
Natural SciencesMolecular Chemistry-
Tracking Type Information to Dynamically Find Type Related Bugs in MPI Applications
MUST, a dynamic MPI correctness checker, is extended with a type and memory allocation tracking sanitizer called TypeART ...
Engineering SciencesComputer Science -
Tunnex: An Easy to Use Program to Compute Tunneling Rates
The behavior of small quantized particles to overcome potential energy barriers despite a lack of sufficient energy must ...
Natural SciencesMolecular ChemistryPhysical and Theoretical Chemistry 
H-Tunneling in Carbenes
Schreiner’s group was able to synthesize various hydroxy carbenes by thermal extrusion of CO2 from α-keto carboxylic ...
Natural SciencesMolecular Chemistry-
Mercapto Carbenes − New Precursor Strategies
Schreiner’s group was able to synthesize various hydroxy carbenes by thermal extrusion of CO2 from α-keto carboxylic ...
Natural SciencesMolecular Chemistry 
First-Principles Calculations on Stability of Absorber-Buffer Interface in CIGS-Based Thin Filmsolar Cells
In2S3 as alternative for CdS buffer layer in Cu(In, Ga) (S, Se)2 (CIGS)-base thin film solar cells has gained a lot of ...
Natural SciencesMolecular ChemistryEngineering SciencesMaterials Science-
Automatische Hardwaresynthese für Löser von konvexen Optimierungsproblemen
Die konvexe Optimierung ist ein Teilgebiet der mathematischen Optimierung. Es gilt dabei eine bestimmte Größe ...
Engineering SciencesComputer Science
