Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
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Displaying 31 - 49 of 49
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-
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 -
Viscoelastic Flow Simulations
The “High Weissenberg Number Problem’’ (HWNP) has been a major challenge in computational rheology for the past four ...
Natural SciencesMathematics 
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-
Control of London Dispersion Forces in molecular chemistry
Introduction: Since attractive forces in molecular chemistry are often neglected in molecular chemistry we want to ...
Natural SciencesMolecular Chemistry -
Die Whitehead‘sche Asphärizitätsvermutung
Ein 2-Komplex K heißt asphärisch, wenn jede stetige Abbildung einer 2-Sphäre S nach K homotopieäquivalent zur der ...
Natural SciencesMathematics 
Management virtueller Maschinen in Linux High Performance Clustern
Traditionelle Linux High Performance Cluster (HPC) wie der Marburger Rechen-Cluster (MaRC2) basieren auf einem Verbund ...
Natural SciencesMathematicsEngineering SciencesComputer Science
Modeling and Numerical Simulation of Species Transfer in Bubbly Flows Using OpenFOAM
The aim of our study is the deduction of an improved interfacial species transfer closure to be further used in bubble ...
Natural SciencesMathematics
Numerical Methods for Viscoelastic Single- and Multiphase Flows
The „High Weissenberg Number Problem“ (HWNP) has been a major challenge in computational rheology. It refers to the loss ...
Natural SciencesMathematics
Numerical Study of Binary Droplet Collisions at High Weber Numbers
When two droplets collide with each other, there are some interesting phenomena to be observed: the droplets can bounce ...
Natural SciencesMathematics
Preference Based Reinforcement Learning
Reinforcement Learning [1] is a common approach for solving sequential decision problems. The basic idea is to view a ...
Natural SciencesMathematicsEngineering SciencesComputer Science-
Reaktive Intermediate - Dispersion
Durch die Entwicklung einer neuen Methode zur Darstellung von Kohlensäure in der Gasphase mittels Esterpyrolyse konnte ...
Natural SciencesMolecular Chemistry 
Thermocapillary Droplet Actuation on a Wall
MMultiphase flows are present in many applications of industrial relevance. In addition, they are mostly accompanied by ...
Natural SciencesMathematics
Von ungewöhnlichen Gold-Komplexen zu komplizierten Bandstrukturen
In unserem Arbeitskreis wurden folgende Projekte mit Hilfe des Rechenclusters MaRC2 durchgeführt. Aufgrund der enormen ...
Natural SciencesMolecular Chemistry
Design and Synthesis of Phosphinidene Chalcogenides
Phosphinidene chalcogenides (R–P=E; Ch = O, S, Se) are phosphorus analogues of organic nitroso compounds (R–N=O). In ...
Natural SciencesMolecular ChemistryPhysical and Theoretical Chemistry
Dynamics of Buoyant High Viscosity Droplets Rising Freely in an Ambient Liquid
Fluid particles with deformable shape which move through an ambient liquid medium can be found in a wide range of ...
Natural SciencesMathematics
