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Hessische Wissenschaftlerinnen und Wissenschaftler unterschiedlichster Disziplinen benötigen Hochleistungsrechnen für ihre Forschung.
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Displaying 1 - 30 of 77
Defect chemistry and Band structure of NBT-xBT
Sodium bismuth titanate-barium titanate (Na0.5Bi0.5TiO3-BaTiO3, abbreviated as NBT- BT) with high Curie temperature and ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
First-Principles Calculations of Spectroscopic Signatures III
Linking experimental and theoretical observations on a physical system is one of the key objectives of modern science ...
NaturwissenschaftenPhysik der kondensierten Materie
Calculating Reaction Energy Barrier of HCN Formation From CH2O With CuSSZ13 Zeolite Catalyst
Biomass-derived fuels are promising candidates to replace traditional fossil-based fuels for mobility and propulsion but ...
IngenieurwissenschaftenVerfahrenstechnik, Technische Chemie
Machine Learning Application in Automotive Catalysts
The computational resources of the Lichtenberg HPC were used in this project to train physics informed machine learning ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
Multiscale Modelling of Cement-Based Materials III
The project seeks to create a comprehensive model linking nanoscale phenomena to larger-scale behaviors to better ...
IngenieurwissenschaftenBauwesen und Architektur
Principles of On-Surface Synthesis
In the past centuries chemists have established a solid knowledge for the synthesis of molecules in solution. With the ...
NaturwissenschaftenPhysik der kondensierten Materie
Understanding the Detrimental Nature of Dislocations in Layered Cathode Active Materials II
Layered transition metal oxides, derived from the model system LiCoO2, are used as cathode materials in Li-ion batteries ...
IngenieurwissenschaftenMaterialwissenschaft
Computer-Aided Analysis of Time-Lapse Microscopy Data II
During development and adult homeostasis, cells in our bodies need to constantly integrate internal and external ...
LebenswissenschaftenGrundlagen der Biologie und Medizin
Designing Materials With Photo-Induced Phase Transitions
The potential of chalcogenides in applications like optoelectronics, thermoelectrics, transparent contacts, and thin ...
NaturwissenschaftenPhysik der kondensierten Materie
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
First-Principles Calculations of Spectroscopic Signatures II
Linking experimental and theoretical observations on a physical system is one of the key objectives of modern science ...
NaturwissenschaftenPhysik der kondensierten Materie
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-
High-Throughput Discovery of Mab and Mbene Superconductors
We survey the landscape of MAB and Mbene superconductors out of our previous high-throughput predictions using first ...
NaturwissenschaftenPhysik der kondensierten Materie 
Improving the Model-Based Prediction of Vibroacoustic Vehicle Properties by Mastering Uncertainty
Vibroacoustic vehicle behavior specifies among others the quality of vehicles and contributes to customer satisfaction ...
IngenieurwissenschaftenMechanik und Konstruktiver Maschinenbau
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
Multiscale Modelling of Cement-Based Materials II
The project aims to develop a bridging model that connects the nanoscale to the upscaled levels for understanding the ...
IngenieurwissenschaftenBauwesen und Architektur
Optical Response of (Hetero)Adamantine Clusters
White light generation (WLG) is one of the most puzzling and exciting topics in nonlinear optics. Strictly speaking, WLG ...
NaturwissenschaftenPhysik der kondensierten Materie-
Scientific Machine Learning for Chemical Kinetics
Detailed multi-scale modelling provides in-depth insights into the complex phenomena of catalytic systems that typically ...
IngenieurwissenschaftenVerfahrenstechnik, Technische 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
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 ...
IngenieurwissenschaftenMaterialwissenschaft-
Ab Initio Modeling of Iron in Molecular, Surface and Bulk Environments
In a hydrogen fuel cell, that consists of an anode and a cathode, oxidation and reduction reactions occur simultaneously ...
NaturwissenschaftenPhysik der kondensierten Materie 
CCDCGAN: Inverse design of crystal structures
Autonomous materials discovery with desired properties is one of the ultimate goals for modern materials science, and ...
NaturwissenschaftenPhysik der kondensierten Materie-
Computer-Aided Analysis of Time-Lapse Microscopy Data I
During development and adult homeostasis, cells in our bodies need to constantly integrate internal and external ...
Lebenswissenschaften 
Electronic Structure Calculations on the Influence of Alkali Metals on the Properties of Ag-Containing Cu(In, Ga)(S, Se)2 Absorber Materials
The compound semiconductor system Cu(In, Ga)(S, Se)2 (short: CIGS) forms the basis for the currently most efficient thin ...
IngenieurwissenschaftenMaterialwissenschaft-
Generation of Training Data for a Gaussian Process Based Surrogate Model
This project was a follow-up project for our initial project intended at setting up Lichtenberg Cluster for the use ...
Ingenieurwissenschaften -
Implementation and Validation of an Approach for Statistical Parameter Calibration
The prediction accuracy of models is affected using deterministic parameters. That is because the uncertainty of these ...
IngenieurwissenschaftenMechanik und Konstruktiver Maschinenbau 
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
Multiscale Modelling of Cement-Based Materials
Overall objective of this project is to develop an elementary physical/chemical bridging model for the chemical reaction ...
IngenieurwissenschaftenBauwesen und Architektur
Rational Design of Narrow-Hysteresis Materials by Tailoring Magnetoelastic Interactions II
The current project aims to reveal the relevant intrinsic mechanisms responsible for the coupling of the lattice and ...
NaturwissenschaftenPhysik der kondensierten Materie
