Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 30 of 56
Controlling the Aggregation of Phosphorescent alkynyl-Pt-NHC Complexes via Silyl-DED Substitution
Non-covalent interactions (NCIs) not only govern the structure biomacromolecules such as proteins and DNA, but often ...
Natural SciencesPhysical and Theoretical Chemistry
Atomic Scale Modeling of Coherent Phase Transitions in Energy Storage Materials
Hydrogen has emerged as a crucial element in the pursuit of decarbonization and the transition to a sustainable energy ...
Engineering SciencesMaterials Science
Structure Optimization, Dielectric and Magnetic Properties of Pure Silicon as well as Iron-Doped Silicon and Tin Clusters
The previous investigation of SnN clusters with N = 6−40 showed that below a clusters size of about 30 atoms, a prolate ...
Natural SciencesPhysical and Theoretical Chemistry-
Aeroacoustics Simulation Using Partially-Averaged-Navier-Stokes Around the Ahmed Body
Aeroacoustics is a critical research field that studies sound generated by turbulent flows interacting with solid ...
Heat Energy Technology, Thermal Machines, Fluid MechanicsEngineering Sciences 
Investigation of Spin Isomers in SnNFe with N = 8-16
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
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
Understanding and Exploiting an Iron Catalysed Route to New Chemical Synthons II
The project focuses on an iron catalysed method to prepare unprecedented chemical synthons, developed in the group of Dr ...
Natural SciencesPhysical and Theoretical Chemistry
A Machine-Learning Interatomic Potential for the Si-O System
Nowadays, atomistic simulations are becoming more and more important. Due to the increasing availability of ...
Engineering SciencesMaterials Science
Aeroacoustics Simulation using Partially-Averaged-Navier-Stokes Model
Aeroacoustics studies the creation and spread of sound from unsteady flow with solid structures. Computational ...
Engineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics
Optical Spectroscopy, Dielectric Properties and Structure Discrimination of SnN (20 ≤ N ≤ 40)
The previous investigation of neutral SnN clusters with N = 6 - 20 showed that for clusters with N ≤ 15 prolate ...
Natural SciencesPhysical and Theoretical Chemistry
Reinforcement of High-Entropy Metallic Glasses: A Molecular Dynamics Study
Since their invention in the 1960s, metallic glasses (MGs) gained great attention due to their high strength and elastic ...
Engineering SciencesMaterials Science
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
Unsteady Modeling and Simulation of Oxy-Fuel Combustion Chambers
To reduce the C02 footprint of the current energy and transport sector, hydrogen has become one of the most promising ...
Engineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics
Ab-initio Modeling of Battery Materials
One approach to the realization of safer batteries relies on all solid-state batteries (ASSB) which use a non-flammable ...
Engineering SciencesMaterials Science
Ab-Initio Thermodynamics of Refractory Mo-Si-Ti Phases at High Temperatures
Refractory metal silicide systems like Mo-Si-Ti are expected to be ideal substrates in composite materials for high ...
Engineering SciencesMaterials Science
Acoustic Simulation of Fluid and Rigid Objects Impacting in a Water Pool
Since the beginning of the past century people are interested in the mechanisms which produce the sound caused by a drop ...
Engineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics
Aeroacoustics Simulation Using Partially-Averaged-Navier-Stokes Model
In recent years studying the field of aeroacoustics has been received special attention from researches for its ...
Engineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics-
Noise Resilient Empirical Performance Modeling with Deep Neural Networks
Empirical performance modeling is a proven instrument to analyze the scaling behavior of HPC applications. Using a set ...
Engineering SciencesComputer Science 
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
Simulation of Aeroacoustic Effects Induced by Fluid-Structure Interaction
Aerodynamic sound contributes significantly to the noise emission of high-speed applications such as trains, aircraft ...
Engineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics
Unsteady Modeling and Simulation of Oxy-Fuel Combustion Chambers
Among the major sources of energy supply, pulverized coal combustion (PCC) will remain one most dominant contributors in ...
Engineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics
A Gaussian Approximation Potential for Silica
For the understanding of materials it is often necessary to analyse them on the atomic scale. Molecular dynamics is a ...
Engineering SciencesMaterials Science
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
Computational Modelling of Multiple Photoswitches
The computational modeling of molecular transformations in organic chemistry, e.g. photo-inducible isomerizations of ...
Natural SciencesMolecular Chemistry
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-
Performance Modeling at a Discount
Identifying scalability bugs in parallel applications is a vital but also laborious and expensive task. Empirical ...
Engineering SciencesComputer 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
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
