Projekte
Hessische Wissenschaftlerinnen und Wissenschaftler unterschiedlichster Disziplinen benötigen Hochleistungsrechnen für ihre Forschung.
Projekte
Kategorie
Jahr
Software
Universität
Cluster
Projekte
Displaying 31 - 60 of 292
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
Improved Nuclear Energy-Density Functionals from Local Chiral-Effective-Field-Theory Interactions
Nuclear energy density functionals successfully reproduce properties of nuclei across almost the entire nuclear chart ...
NaturwissenschaftenTeilchen, Kerne und Felder
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
Investigation of the Diastereodivergent Asymmetric Allylic Alkylation of Cyclobutenes
The Pd-catalyzed asymmetric allylic alkylation of cyclobutenes is known to proceed in a deracemizing, de-epimerizing and ...
NaturwissenschaftenMolekülchemie
Large-Scale Configuration Interaction for Ab Initio Nuclear Structure II
The prime goal of ab initio nuclear structure theory is the description of correlated systems of many nucleons based on ...
NaturwissenschaftenTeilchen, Kerne und Felder
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
MD-Simulations to Study the Effect of Electric Fields on the SARS-CoV-2 Postfusion Structure
The interaction between the Spike (S) glycoprotein and the ACE2 receptor on the host cell constitutes the pivotal ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
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
Modeling Soft and Biological Matter Systems
The project was majorly dedicated to build cell mechanistic models and study cell mechanics and cell migration. Both ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
Numerical Bounds on Few Body Sector-Lengths
Analyzing the correlation structure of quantum systems is central to understanding their behaviour. The notion of sector ...
NaturwissenschaftenTeilchen, Kerne und FelderIngenieurwissenschaftenInformatik
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
Phase Diagram of Inertial Active Brownian Particles
Active matter consisting of motile agents such as bacteria, algae, or synthetic microswimmers on the microscale and ...
NaturwissenschaftenPhysik der kondensierten Materie-
Precision Nuclear Structure Calculations with the In-Medium Similarity Renormalization Group
The structure of nuclei gives fundamental insight into strong interactions between nucleons, beyond-standard-model ...
NaturwissenschaftenTeilchen, Kerne und Felder 
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
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie-
The Measurement-Based Quantum Eigensolver
In this project, our primary focus is to validate and benchmark the performance of a measurement-based variational ...
NaturwissenschaftenOptik, Quantenoptik und Physik der Atome, Moleküle und PlasmenIngenieurwissenschaftenInformatik 
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
Ultrafast Laser Induced Structural Motion in Thin Au Films
A recent ultrafast electron diffraction experiment led by our collaborator has showed an interesting response of a thin ...
NaturwissenschaftenPhysik der kondensierten Materie
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
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 
Agent-Based Model of Radiation-Induced Lung Toxicity
Understanding the pathophysiology of lung fibrosis is of paramount importance to elaborate targeted and effective ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
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
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
Fully Open-Shell Medium-Mass Nuclei and Electromagnetic Observables for Ab Initio Nuclear Structure III
The ab initio description of nuclear structure phenomena has progressed tremendously over the past years. In particular ...
NaturwissenschaftenTeilchen, Kerne und Felder-
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
