Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 11 of 11
Machine Learning Application in Automotive Catalysts
The computational resources of the Lichtenberg HPC were used in this project to train physics informed machine learning ...
Natural SciencesChemical Solid State and Surface Research
Elucidating the CO2 Activation in the Context of the Reverse Water Gas Shift Reaction
The aim of the last project was to understand the CO2 activation over Au and Cu loaded ceria and bare indium oxide. In ...
Natural SciencesChemical Solid State and Surface Research
Calculating Photoelectron Binding Energies on Organic Molecules to Assist Photoemission Spectra Interpretation
The photoelectron spectroscopy data of organic molecules, in our case organic semiconductors, are mainly dominated by ...
Natural SciencesChemical Solid State and Surface Research
Calculations of Vibrational Spectra for Different Facets of Ceria Using Density Functional Theory (DFT)
Ceria is an important support material for precious metals to catalyze oxidation reactions such as CO oxidation or the ...
Natural SciencesChemical Solid State and Surface Research
Effect of Strain on Transport Properties in Solid Electrolytes
Solid electrolytes (SE) in all-solid-state batteries due to their high safety and flexibility in design have attracted ...
Natural SciencesChemical Solid State and Surface Research
Investigation of the Cell Size Effect of CeO2 on the Calculated Raman Spectra of VOx/CeO2 Catalysts
Ceria (CeO2) is an important support material for transition metal based oxides like vanadia (VOx). These VOx/CeO2 catal ...
Natural SciencesChemical Solid State and Surface Research
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 ...
Natural SciencesChemical Solid State and Surface Research
Dichtefunktionaltheoretische Berechnungen von Vibrationsspektren oberflächen-aktiver Moleküle
Eines der Hauptarbeitsgebiete unserer Gruppe ist die gezielte Modifikation von Oberflächen. Zu diesem Zweck setzen wir ...
Natural SciencesChemical Solid State and Surface Research-
Monte-Carlo-Simulationen der elektronischen Eigenschaften von Graphen
Das Projekt befasst sich mit der ab-initio Simulation der elektronischen Eigenschaften von Graphen (einem ...
Natural SciencesChemical Solid State and Surface ResearchOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas -
Untersuchung der Fehlordnungen in organischen Molekülkristallen
Als Standardverfahren zur Strukturbestimmung von Kristallen dient in erster Linie die Röntgenbeugung an Einkristallen ...
Natural SciencesChemical Solid State and Surface Research 
Orbital-Dependent Exchange-Correlation Energy Functionals
In this phase of the project the exact exchange (EXX) of density functional theory was applied to both free-standing ...
Natural SciencesChemical Solid State and Surface ResearchPhysical and Theoretical Chemistry
