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Hessische Wissenschaftlerinnen und Wissenschaftler unterschiedlichster Disziplinen benötigen Hochleistungsrechnen für ihre Forschung.
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Projekte
Displaying 1 - 30 of 38
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
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
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
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
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
Activation of Small Molecules With Metal-Free Systems
Ammonia borane (NH3BH3) is an easy to handle solid capable of releasing up to 3 equivalents of dihydrogen and therefore ...
NaturwissenschaftenMolekülchemie
Computational Modelling of Multiple Photoswitches
The computational modeling of molecular transformations in organic chemistry, e.g. photo-inducible isomerizations of ...
NaturwissenschaftenMolekülchemie
Prebiotic Formation of Sugars and Amino Acids Using Aminomethylene
After the matrix isolation of aminomethylene (H-C̈-NH2)[1] we study further the formation of amino acids and sugars in ...
NaturwissenschaftenMolekülchemie
Ab Initio Calculations of the Redox Chemistry in Alkali-Oxygen Batteries
Alkali metal-oxygen batteries have a particularly high energy density and therefore concepts for rechargeable batteries ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Asymmetric, Lewis-Acid Catalysed, Diels-Alder Reactions of Phthalazine
Novel methods to access complex molecular structures open new avenues for applications in medicalas well as material ...
NaturwissenschaftenMolekülchemie
Bidentate Lewis-Acid Catalysed Diels-Alder Reactions
Novel methods to access complex molecular structures open new avenues for applications in medical as well as material ...
NaturwissenschaftenMolekülchemie-
Computational Modeling of Photoswitches and Diels-Alder Reactions
The computational modeling of molecular transformations in organic chemistry, e.g. photo-inducible isomerizations of ...
NaturwissenschaftenMolekülchemie -
Functionalization of Hydrocarbons Trough Novel HAT-Agents
Alkanes are attractive feedstock chemicals due to their natural occurrence and they offer access to a wide variety of ...
NaturwissenschaftenMolekülchemie -
Gas-Phase Sugar Formation Using Hydroxymethylene as the Reactive Formaldehyde Isomer
Carbohydrates “(CH2O)n” or sugars are the formal adducts of carbon (atoms) to water with a repeating unit that ...
NaturwissenschaftenMolekülchemie -
In Silico Design and Synthesis of Novel, Metal-Free Systems for Bond Activation and Catalysis
Our research focuses on the activation of stable bonds/small molecules. This is traditionally accomplished by transition ...
NaturwissenschaftenMolekülchemie 
Intermolecular London Dispersion Interactions of Azobenzene Switches
Azobenzenes (AB) are promising candidates for molecular solar thermal energy storage (MOST) systems. After synthesizing ...
NaturwissenschaftenMolekülchemie-
Investigating of New Supramolecular Complexes
Curved aromatic molecules are unique compounds as they combine special properties due to the delocalized π-system, with ...
NaturwissenschaftenMolekülchemie -
Investigating the Switching Dynamics of an Ammonium-tagged Azobenzene in the Gas Phase and in Polar Solvents
Our investigation aimed at determining the photo-physical properties of an ammonium tagged azobenzene 1 in comparison to ...
NaturwissenschaftenMolekülchemie 
London Dispersion Forces in Structure and Reactivity
London dispersion forces help explaining unexpected attractive interactions of organic material. During the last century ...
Natural SciencesMolecular Chemistry
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
Measuring London Dispersion Interactions in Solution
Adding dispersion energy donors (DED) to a system can severely change the outcome of a reaction.[1] The concept of a DED ...
Natural SciencesMolecular Chemistry
Metal-Free Dimerization of Terminal Alkynes Catalyzed by a Pyridonate Borane Complex
We have recently reported the synthesis of a pyridonate borane complex that reversibly activates dihydrogen under mild ...
NaturwissenschaftenMolekülchemie
Metal/Organic Interfaces Studied with Density Functional Theory
Metal/organic interfaces are found in several technologies that are key to developing modern electronic devices ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung-
NIR Excitation and Tunneling of Dihydroxycarbene
While quantum-mechanical tunneling (QMT) was recognized early in the emerging field of quantum theory as an accelerating ...
NaturwissenschaftenMolekülchemie
