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Hessische Wissenschaftlerinnen und Wissenschaftler unterschiedlichster Disziplinen benötigen Hochleistungsrechnen für ihre Forschung.
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Displaying 1 - 15 of 15
Controlling the Aggregation of Phosphorescent alkynyl-Pt-NHC Complexes via Silyl-DED Substitution
Non-covalent interactions (NCIs) not only govern the structure biomacromolecules such as proteins and DNA, but often ...
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
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
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
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
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
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
Optical Spectroscopy, Dielectric Properties and Structure Discrimination of Sn+N (20≤N≤40) Clusters
Semiconductor materials are of great importance in the development of technological devices. In particular, the trend ...
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
Matrix Isolation of Sulfur Containing Reactive Intermediates
Sulfur-containing compounds present in the earth’s atmosphere impact cloud formation and thus our climate. The main ...
Natural SciencesMolecular ChemistryPhysical and Theoretical Chemistry
Role of Preferential Cosolvent Adsorption in Cononsolvency
Cononsolvency refers to the effect in which a polymer chain in good solvent collapses when it is mixed with an ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Tunnex: An Easy to Use Program to Compute Tunneling Rates
The behavior of small quantized particles to overcome potential energy barriers despite a lack of sufficient energy must ...
NaturwissenschaftenMolekülchemiePhysikalische und Theoretische Chemie
