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Hessische Wissenschaftlerinnen und Wissenschaftler unterschiedlichster Disziplinen benötigen Hochleistungsrechnen für ihre Forschung.
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Displaying 1 - 30 of 91
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
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 
Insights Into Molecular Cluster Materials With Adamantane-Like Core Structure by Considering Dimer Interactions
A class of cluster materials with an adamantane-like core structure (AdR4 or [(RE)4T6]; R=organic structure; E=Si, Ge ...
NaturwissenschaftenPhysikalische und Theoretische Chemie-
Matrix Elements of Next-Generation Chiral Interactions
The goal of ab initio nuclear structure theory is the description of nuclei from first principles without uncontrolled ...
NaturwissenschaftenTeilchen, Kerne und Felder 
Numerical Methods for the Model of Spatial Random Permutations and a Connection to Schramm-Loewner Evolution II
We made several numerical calculations regarding the model of Spatial Random Permutations (SRP). This is a model in ...
NaturwissenschaftenMathematik
Numerische Simulation der Schmelzwasserperkolation in Firn
The assessment of the state of continental ice sheets has become a major issue in recent years and decades. These ...
NaturwissenschaftenGeophysik und Geodäsie
On the Protonation of Verdazyl Species in Aqueous Acidic Electrolytes
Verdazyl radicals are discussed as a possible candidate for application in organic redox flow batteries. These species ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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
Photoelectron Circular Dichroism Induced by Coherent Broadband Laser Pulses
Our hands are an example for chiral objects: they cannot be brought to coincide with its mirror image by any rotations ...
NaturwissenschaftenOptik, Quantenoptik und Physik der Atome, Moleküle und Plasmen
Quantifying the Dynamic Acceleration upon Coarse-Graining Using Machine Learning
Coarse-Grained molecular dynamics simulation is a promising alternative to all-atom molecular dynamics simulation for ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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
Simulation of Diamond Based Quantum Token
NV centers – a nitrogen atom together with a vacancy – embedded in diamond provide a promising system to generate ...
NaturwissenschaftenPhysik der kondensierten Materie
Structure Discrimination of SnNGa with N = 9–15
Since semiconductors are fundamental for modern technologies, the research is focused on such materials and their ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Unraveling SARS-Cov-2 Spike Protein Conformational Dynamics Under the Influence of Electric Fields
The spike glycoprotein's interaction with the ACE2 receptor on the host cell is the crucial initial step for virus entry ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
A Generic 3D-Diverse Fragment Library for Crystallographic Screening and Drug Discovery
Ligand binding pockets differ regarding their shape and arrangement of potential interaction sites. Thus, we design a ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
Ab-initio Description of p-shell Hypernuclei
Hypernuclei are atomic nuclei that contain other baryons apart from nucleons (protons and neutrons). These other baryons ...
NaturwissenschaftenTeilchen, Kerne und Felder-
Ab-initio-Untersuchung von Zinnoxiden
Zinnoxide mit verschiedenen Zusammensetzungen: Auf dem Weg zum elektronischen Bauelement Zinn ist ein ungiftiges ...
NaturwissenschaftenTeilchen, Kerne und Felder -
Advanced Electro-Optical Modeling of III-Nitride Light Emitters
As part of the research group POLARCON, we intend to study the active region carrier dynamics in III-nitride light ...
NaturwissenschaftenOptik, Quantenoptik und Physik der Atome, Moleküle und Plasmen -
ALICE Experiment - The Search for Signatures of the Quark-Gluon Plasma
The group participates in the ALICE experiment at the Large Hadron Collider (LHC) at CERN. The research activities focus ...
NaturwissenschaftenOptik, Quantenoptik und Physik der Atome, Moleküle und Plasmen 
Centrality Dependence of the Direct Photon Emission
In our work,[1] the photons produced by partonic interactions in the quark-gluon plasma phase was found to have small ...
NaturwissenschaftenOptik, Quantenoptik und Physik der Atome, Moleküle und Plasmen-
Control of London Dispersion Forces in molecular chemistry
Introduction: Since attractive forces in molecular chemistry are often neglected in molecular chemistry we want to ...
NaturwissenschaftenMolekülchemie 
Density Functional Theory: Study on the Mechanism of the Chloride-Induced Aufbau of Perchlorinated Cyclohexasilanes
Nano- and micrometer-scaled silicon structures are essential components not only in microelectronic but also in ...
NaturwissenschaftenAnalytik, Methodenentwicklung (Chemie)-
Development and Implementation of New Methods for Crystal Structure Determination from Powder Diffraction Data
A new method for the determination of organic crystal structures from powder diffraction data has been developed. The ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung 
Dichtefunktionaltheoretische Berechnungen von Vibrationsspektren oberflächen-aktiver Moleküle
Eines der Hauptarbeitsgebiete unserer Gruppe ist die gezielte Modifikation von Oberflächen. Zu diesem Zweck setzen wir ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung-
Die Whitehead‘sche Asphärizitätsvermutung
Ein 2-Komplex K heißt asphärisch, wenn jede stetige Abbildung einer 2-Sphäre S nach K homotopieäquivalent zur der ...
NaturwissenschaftenMathematik 
Direct Photons from Partonic and Hadronic Sources
Our ultimate goal is to understand the dynamical properties of the partonic phase with quarks, antiquarks and gluons as ...
NaturwissenschaftenOptik, Quantenoptik und Physik der Atome, Moleküle und Plasmen
