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Hessische Wissenschaftlerinnen und Wissenschaftler unterschiedlichster Disziplinen benötigen Hochleistungsrechnen für ihre Forschung.
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Displaying 1 - 9 of 9
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
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
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
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 Cosolvent Surfactant Mechanism Affects Polymer Collapse in Miscible Good Solvents
The coil-globule transition of aqueous polymers is of profound significance in understanding the structure and function ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Analysis of Magnetically Coupled Wavefunctions in Transition Metal Complexes
Magnetic interactions in transition metal complexes arise from coupling of unpaired electrons, usually localized ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Improved Dynamics in Hybrid Particle-Field Simulations of Polymers With Slip-Spring Model
Entanglements between polymer chains are demonstrated as one of the key factors to modulate the macroscopic physical ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
