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Hessische Wissenschaftlerinnen und Wissenschaftler unterschiedlichster Disziplinen benötigen Hochleistungsrechnen für ihre Forschung.
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Displaying 1 - 11 of 11
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
Investigation of Photochemical Pathways to Metal-Nitrene Compounds From Azide Precursors II
Azides are omnipresent in organic and inorganic chemical synthesis. They are readily introduced into molecules and allow ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Spectroscopic Properties and ORR Reaction Paths for FeNC Catalyst Models
With street traffic being a major contributor to carbon dioxide emission and global warming, alternatives to the ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Structure Optimization, Dielectric and Magnetic Properties of Pure Silicon as well as Iron-Doped Silicon and Tin Clusters
The previous investigation of SnN clusters with N = 6−40 showed that below a clusters size of about 30 atoms, a prolate ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Wigner Sampling of Mössbauer-Parameters
Mössbauer spectroscopy is a powerful tool for investigating iron in molecular and especially amorphous systems. Combined ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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
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
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
