Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 61 - 90 of 258
Numerische Simulation der Schmelzwasserperkolation in Firn
The assessment of the state of continental ice sheets has become a major issue in recent years and decades. These ...
Natural SciencesGeophysics and Geodesy
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 ...
Natural SciencesPhysical and Theoretical Chemistry
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 ...
Natural SciencesPhysical and Theoretical Chemistry
Photoelectron Circular Dichroism Induced by Coherent Broadband Laser Pulses
Our hands are an example for chiral objects: they cannot be brought to coincide with its mirror image by any rotations ...
Natural SciencesOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas
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 ...
Natural SciencesPhysical and Theoretical Chemistry
Rational Design of Narrow-Hysteresis Materials by Tailoring Magnetoelastic Interactions II
The current project aims to reveal the relevant intrinsic mechanisms responsible for the coupling of the lattice and ...
Natural SciencesTheoretical Condensed Matter Physics
Simulation of Diamond Based Quantum Token
NV centers – a nitrogen atom together with a vacancy – embedded in diamond provide a promising system to generate ...
Natural SciencesTheoretical Condensed Matter Physics
Structure Discrimination of SnNGa with N = 9–15
Since semiconductors are fundamental for modern technologies, the research is focused on such materials and their ...
Natural SciencesPhysical and Theoretical Chemistry
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 ...
Natural SciencesPhysical and Theoretical Chemistry
Unraveling SARS-Cov-2 Spike Protein Conformational Dynamics Under the Influence of Electric Fields
The spike glycoprotein's interaction with the ACE2 receptor on the host cell is the crucial initial step for virus entry ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Ab Initio No-Core Shell Model
The prime goal of ab initio nuclear structure theory is the description of correlated systems of many nucleons based on ...
Natural SciencesParticles, Nuclei and Fields
Bayesian Inference of Cyclic Transcription Dynamics
Transcription is the process of converting DNA into RNA and is essential to cellular life. The transcription process ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Elucidating the CO2 Activation in the Context of the Reverse Water Gas Shift Reaction
The aim of the last project was to understand the CO2 activation over Au and Cu loaded ceria and bare indium oxide. In ...
Natural SciencesChemical Solid State and Surface Research
First-Principles Calculations of Spectroscopic Signatures I
Ideal one-dimensional (1D) electronic systems are fascinating, as they show quantisation of conductance, charge-density ...
Natural SciencesTheoretical Condensed Matter Physics
From RNA Sequence to Coarse-Grained Molecular Dynamics
The dynamics of large biomolecules such as proteins or RNAs provide an important insight into their function and ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Fully Open-Shell Medium-Mass Nuclei and Electromagnetic Observables for Ab Initio Nuclear Structure II
The ab initio description of nuclear structure phenomena has progressed tremendously over the past years. In particular ...
Natural SciencesParticles, Nuclei and Fields
High-Throughput Design of New Perovskite Oxide Antiferroelectric Materials
Antiferroelectric (AFE) materials have recently been of a great interest, due to their unique applications in the energy ...
Natural SciencesTheoretical Condensed Matter Physics
Influence of Mixing Processes on the Performance of High-Pressure Polymerization I
In industrial low-density polyethylene (LDPE) production, mixtures of organic peroxide initiators are used to start the ...
Engineering SciencesProcess Engineering, Technical Chemistry
Interplay Between Spin Orbital and Lattice Degrees of Freedom in Multiferroic and Orbital Ordered Oxide Systems
The electronic structure plays a key role in determining the physical properties of highly correlated electron systems ...
Natural SciencesTheoretical Condensed Matter Physics
Investigation of the Electronic Structure of Nitrogen Photoactivation Complexes
Ammonia derived from atmospheric N2 and fossil H2 in the Haber-Bosch process represents the main source of nitrogen ...
Natural SciencesPhysical and Theoretical Chemistry
Matrix Elements of New Families of Chiral Interactions
The goal of ab initio nuclear structure theory is the description of nuclei from first principles without uncontrolled ...
Natural SciencesParticles, Nuclei and Fields
Modeling of Large Proteins in DNA Repair
DNA-PKcs is a gateway protein of the Non-Homologous End Joining DNA Repair Pathway. Which is the process of repairing ...
Natural SciencesEngineering SciencesComputer Science
Numerical Methods for the Model of Spatial Random Permutations and a Connection to Schramm-Loewner Evolution I
We made several numerical calculations regarding the model of Spatial Random Permutations (SRP). This is a model in ...
Natural SciencesMathematics
Optical Absorption Studies and Quantum Chemistry of a Tin Nanoparticle
Semiconductors are the fundament of modern technology and still in the focus of current research. With decreasing size ...
Natural SciencesPhysical and Theoretical Chemistry
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 ...
Natural SciencesPhysical and Theoretical Chemistry
Precision Scale Setting Directly at High Temperatures Using Gradient Flow
The overarching goal of our research project is the determination of the QCD topological susceptibility Xtop(T) at very ...
Natural SciencesParticles, Nuclei and Fields
Quantum Chemical Investigation of Spectroscopic Properties of Iron Complexes as Models for Fe-N-C Fuel Cell Catalysts
Fe-N-C catalysts are a promising substitution material for rare and expensive platinum catalysts on the cathodic side of ...
Natural SciencesPhysical and Theoretical Chemistry
Rational Design of Narrow-Hysteresis Materials by Tailoring Magnetoelastic Interactions
One important aim of modern energy-conserving technologies is magnetic cooling at room temperature. This environmentally ...
Natural SciencesTheoretical Condensed Matter PhysicsEngineering SciencesMaterials Science
SpannEnD
The crustal stress state is an important information for many geological applications, e.g. directional drilling ...
Natural SciencesGeophysics and Geodesy
Testing and Development of Methods for the Calculation of Phase Diagrams of Interatomic Potentials
Understanding the behavior of different materials not only furthers general knowledge, but can also often be used for ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
