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Hessische Wissenschaftlerinnen und Wissenschaftler unterschiedlichster Disziplinen benötigen Hochleistungsrechnen für ihre Forschung.
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Displaying 1 - 27 of 27
GPU-Accelerated Solution of Many Small ODE Systems for High-Temperature Component Lifetime Modeling
Predicting the lifetime of components designed for very high temperatures is crucial for improving the efficiency and ...
IngenieurwissenschaftenMaterialwissenschaftInformatik
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 ...
IngenieurwissenschaftenMaterialwissenschaft
Investigation of Photochemical Pathways to Metal-Nitrene Compounds From Azide Precursors II
Azides are omnipresent in organic and inorganic chemical synthesis. They are readily introduced into molecules and allow ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Simulation of in-situ Alloying of High Entropy Alloys During Additive Manufacturing Using Molecular Dynamics
Laser powder bed fusion (LPBF) is an additive manufacturing technology involving a gradual build-on of layers to form a ...
Engineering SciencesMaterials Science
Size Dependence of FeNC-Model Complexes’ Spectroscopic Parameters
While hydrogen is promising for energy storage or mobility applications, the platinum catalysts often needed to convert ...
Natural SciencesPhysical and Theoretical Chemistry
Spectroscopic Properties and ORR Reaction Paths for FeNC Catalyst Models
With street traffic being a major contributor to carbon dioxide emission and global warming, alternatives to the ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Testing a Sampling Based Method for Capturing the Mössbauer Spectroscopy’s Temperature Dependence
Combined with quantum chemical calculations, Mössbauer spectroscopy is a powerful tool to elucidate the structure of ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Wigner Sampling of Mössbauer-Parameters
Mössbauer spectroscopy is a powerful tool for investigating iron in molecular and especially amorphous systems. Combined ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Dislocations for Defect-Based Quantum Computing
A quantum computer is a device that exploits quantum behavior to solve a computational problem that cannot be tackled ...
NaturwissenschaftenPhysik der kondensierten MaterieIngenieurwissenschaftenMaterialwissenschaft
High-Throughput Design Co-based Heusler Alloys as Multi-Functional Magnetic Materials via Substitutional Doping
Heusler alloys are a remarkable class of intermetallic materials with a wide spectrum of intriguing physical properties ...
IngenieurwissenschaftenMaterialwissenschaft
High-Throughput Design of Chalcogenide Materials for Optoelectronic Devices
Optoelectronic materials have attracted significant attention owing to the global energy shortage and environmental ...
IngenieurwissenschaftenMaterialwissenschaft
Interatomic Potentials for Li-Si-O and Si-O-C
To understand and study complex materials at the atomic level, it is essential to be able to calculate forces and ...
IngenieurwissenschaftenMaterialwissenschaft
Investigation of Photochemical Pathways to Metal-Nitrene Compounds from Azide Precursors I
Metal nitrene compounds are highly reactive species with a unique electronic structure. Such compounds are promising ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Machine-Learning Models and Potentials for Various Systems
The simulation of materials on the atomistic scale requires a description of interatomic interactions. Quantum ...
Engineering SciencesMaterials Science
Micromagnetic Simulation on SmCo5-Cu Nanocomposites to Investigate Influence of Amorphous Phase
Along with technological advancements, the search for better-performing functional materials is also deepening. Having ...
Engineering SciencesMaterials Science
Properties of Iron-Tin Clusters
For transition metal doped clusters, the transition metal and the host element play a fundamental role in the physical ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
The Physical Informed Machine Learning Guided Material Design and Characterization
X-ray Absorption Spectroscopy (XAS) is a pivotal technique in material research, requiring numerous sampling points for ...
IngenieurwissenschaftenMaterialwissenschaft
Towards a Mobility Preserving Coarse-Grained Model: A Data Driven Approach
Coarse-grained molecular dynamics (MD) simulation provides a faster alternative to all-atom MD simulation, essential for ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie-
Influence of Osmolytes on the Solvation of Peptides and Model-Peptides
Protein stability in the complex solution environment of the living cell depends on several environmental factors ...
NaturwissenschaftenPhysikalische und Theoretische Chemie 
Interatomic Potentials for Amorphous Solids From Second Principles
Metallic glasses (MGs) can be produced by quickly quenching alloy melts. They typically show a higher elastic limit and ...
IngenieurwissenschaftenMaterialwissenschaft
Investigation of Domain Switching Mechanics of Perovskite Ferroelectrics using Molecular Dynamics Simulations
Ferroelectric ceramics with perovskite structure can be used in novel cooling applications based on the electrocaloric ...
IngenieurwissenschaftenVerfahrenstechnik, Technische ChemieMaterialwissenschaft
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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 ...
IngenieurwissenschaftenMaterialwissenschaft
Understanding the Detrimental Nature of Dislocations in Layered Cathode Active Materials I
Layered transition metal oxides are employed as cathode materials in high-voltage, rechargeable lithium ion batteries ...
IngenieurwissenschaftenMaterialwissenschaft
