Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 30 of 62
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 ...
Natural SciencesChemical Solid State and Surface Research
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 ...
Natural SciencesTheoretical Condensed Matter Physics
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 ...
Engineering SciencesProcess Engineering, Technical Chemistry
Electronic Theory of the Magnetic Order in Thin Films
Symmetry, dimensionality, and local environment are essential elements affecting the magnetism of transition-metal ...
Natural SciencesTheoretical Condensed Matter Physics
Investigation of Iron Dopant Charge Transition Levels in Strontium and Barium Titanate
Ceramic materials have applications in various technological fields. They are used in many essential devices such as ...
Natural SciencesTheoretical Condensed Matter Physics
Multiscale Modelling of Cement-Based Materials III
The project seeks to create a comprehensive model linking nanoscale phenomena to larger-scale behaviors to better ...
Engineering SciencesConstruction Engineering and Architecture
Principles of On-Surface Synthesis
In the past centuries chemists have established a solid knowledge for the synthesis of molecules in solution. With the ...
Natural SciencesTheoretical Condensed Matter Physics
Rational Design of Narrow-Hysteresis Materials by Tailoring Magnetoelastic Interactions III
Functional materials for magnetic cooling devices at room temperature are in focus for the materials scientists during ...
Natural SciencesTheoretical Condensed Matter Physics
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 ...
Engineering SciencesMaterials Science
Designing Materials With Photo-Induced Phase Transitions
The potential of chalcogenides in applications like optoelectronics, thermoelectrics, transparent contacts, and thin ...
Natural SciencesTheoretical Condensed Matter Physics
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 ...
Natural SciencesTheoretical Condensed Matter PhysicsEngineering SciencesMaterials Science
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 ...
Natural SciencesTheoretical Condensed Matter Physics
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 ...
Engineering SciencesMaterials Science
High-Throughput Design of Chalcogenide Materials for Optoelectronic Devices
Optoelectronic materials have attracted significant attention owing to the global energy shortage and environmental ...
Engineering SciencesMaterials Science-
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 ...
Natural SciencesTheoretical Condensed Matter Physics 
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 ...
Engineering SciencesMaterials Science
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
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 ...
Engineering SciencesConstruction Engineering and Architecture
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 ...
Natural SciencesTheoretical Condensed Matter Physics
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 ...
Engineering SciencesMaterials Science
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-
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 ...
Natural SciencesTheoretical Condensed Matter Physics 
CCDCGAN: Inverse design of crystal structures
Autonomous materials discovery with desired properties is one of the ultimate goals for modern materials science, and ...
Natural SciencesTheoretical Condensed Matter Physics
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 ...
Engineering SciencesMaterials Science
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 ...
Engineering SciencesMaterials Science
Multiscale Modelling of Cement-Based Materials
Overall objective of this project is to develop an elementary physical/chemical bridging model for the chemical reaction ...
Engineering SciencesConstruction Engineering and Architecture
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 ...
Natural SciencesTheoretical Condensed Matter Physics
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 ...
Engineering SciencesMaterials Science
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
