Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 121 - 150 of 253
Fully Open-Shell Medium-Mass Nuclei and Electromagnetic Observables for Ab Initio Nuclear Structure I
The ab initio description of nuclear physics phenomena has progressed tremendously over the past years. In particular ...
Natural SciencesParticles, Nuclei and Fields-
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 ...
Natural SciencesMolecular Chemistry -
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 ...
Natural SciencesMolecular Chemistry 
Global Optimization of Aluminum-doped Tin Clusters
Semiconductors are the fundament of modern technology and as such still a topic of current research. With decrease in ...
Natural SciencesPhysical and Theoretical Chemistry
Global Optimization of Gadolinium Doped Tin Clusters
Gadolinium-doped tin clusters belong to an interesting class of nanoalloys. They combine the quasi-aromatically ...
Natural SciencesMolecular Chemistry
Ground- and Excited-State Properties of Substrate-Supported Nanowires Calculated From First Principles
Ideal one-dimensional electronic systems are characterized by unusual and fascinating physical phenomena, including ...
Natural SciencesTheoretical Condensed Matter Physics
Hadronic Non-Equilibrium Photon Production
The smallest constituents of matter and their properties are studied by means of relativistic heavy ion collisions ...
Natural SciencesParticles, Nuclei and Fields
High Resolution Coupled Climate Simulations Over Europe and the Mediterranean
The Mediterranean area will probably experience a strong impact of climate change. Due to the diverse topography of the ...
Natural SciencesAtmospheric Science, Oceanography and Climate Research
High-Throughput Computational Screening Research on Mn-based Heusler Alloys
Comparing to traditional electronics, spintronics makes use of both charge and spin freedoms of electrons, which is ...
Natural SciencesTheoretical Condensed Matter Physics
High Throughput Optimization of Permanent Magnetic Materials
Permanent magnets are an important component in a wide range of everyday devices. Present high performance magnets like ...
Natural SciencesTheoretical Condensed Matter Physics
High Throughput Screening of Magnetic Antiperovskites
Analogous to perovskites, the antiperovskites (APVs) are also one of the most commonly explored materials in recent ...
Natural SciencesTheoretical Condensed Matter Physics-
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 ...
Natural SciencesMolecular Chemistry 
Inertial Transfer in Saturated Magnetohydrodynamic Dynamos
The ratio of viscous to Joule dissipation in turbulent conducting fluids is of importance in solar- and astrophysical ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Influence of Osmolytes on the Solvation of Peptides and Model-Peptides
The influence of osmolytes, like Trimethylamine-N-oxide (TMAO) and urea, on protein folding is well studied, yet the ...
Natural SciencesPhysical and Theoretical Chemistry
Intermolecular London Dispersion Interactions of Azobenzene Switches
Azobenzenes (AB) are promising candidates for molecular solar thermal energy storage (MOST) systems. After synthesizing ...
Natural SciencesMolecular Chemistry-
Investigating of New Supramolecular Complexes
Curved aromatic molecules are unique compounds as they combine special properties due to the delocalized π-system, with ...
Natural SciencesMolecular Chemistry -
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 ...
Natural SciencesMolecular Chemistry 
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
Investigation of Vacancy Diffusion in Crystalline LIPON Compounds by Means of Density Functional Theory
Due to an ever-increasing energy demand worldwide, new and efficient energy storage systems are needed more and more ...
Natural SciencesPhysical and Theoretical Chemistry-
Large-Scale Configuration Interaction for (Ab Initio) Nuclear Structure
The prime goal of ab initio nuclear structure theory is the description of strongly interacting systems starting from ...
Natural SciencesOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas 
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 Elements of Next-Generation Chiral Interactions
In recent years interactions from chiral effective field theory (chiral EFT) have been used very successfully in ab ...
Natural SciencesParticles, Nuclei and Fields 
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 ...
Natural SciencesMolecular Chemistry
Metal/Organic Interfaces Studied with Density Functional Theory
Metal/organic interfaces are found in several technologies that are key to developing modern electronic devices ...
Natural SciencesChemical Solid State and Surface Research
Modeling of Sortase-Linker Interactions for the iGEM Competition
Sortase A7M is an enzyme, which catalyzes the linking reaction of the N-terminal and the Cterminal region of two ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Modelling of Nanoparticle Generation due to a Short Laser Pulse and Nanoparticle Ablation in Different Media
This work is a successor of our previous study [1], were the mechanism of periodic nanostructuring process due to UV ...
Natural SciencesTheoretical Condensed Matter Physics-
NIR Excitation and Tunneling of Dihydroxycarbene
While quantum-mechanical tunneling (QMT) was recognized early in the emerging field of quantum theory as an accelerating ...
Natural SciencesMolecular Chemistry -
Numerical Simulation of Physiological Pulsuating Flows in Aneurysm Models
In the present investigation, the Lichtenberg supercomputer was used for the numerical simulation of steady and ...
Life SciencesMedicineNatural SciencesNumerical Mathematics and OptimizationEngineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics
