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Hessische Wissenschaftlerinnen und Wissenschaftler unterschiedlichster Disziplinen benötigen Hochleistungsrechnen für ihre Forschung.
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Projekte
Displaying 61 - 90 of 254
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
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 ...
NaturwissenschaftenPhysik der kondensierten Materie
Simulation of Diamond Based Quantum Token
NV centers – a nitrogen atom together with a vacancy – embedded in diamond provide a promising system to generate ...
NaturwissenschaftenPhysik der kondensierten Materie
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
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 ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
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 ...
NaturwissenschaftenTeilchen, Kerne und Felder
Bayesian Inference of Cyclic Transcription Dynamics
Transcription is the process of converting DNA into RNA and is essential to cellular life. The transcription process ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
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 ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
First-Principles Calculations of Spectroscopic Signatures I
Ideal one-dimensional (1D) electronic systems are fascinating, as they show quantisation of conductance, charge-density ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
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 ...
NaturwissenschaftenTeilchen, Kerne und Felder
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 ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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 ...
NaturwissenschaftenTeilchen, Kerne und Felder
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 ...
NaturwissenschaftenIngenieurwissenschaftenInformatik
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 ...
NaturwissenschaftenMathematik
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 ...
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
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 ...
NaturwissenschaftenTeilchen, Kerne und Felder
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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 ...
NaturwissenschaftenPhysik der kondensierten MaterieIngenieurwissenschaftenMaterialwissenschaft
SpannEnD
The crustal stress state is an important information for many geological applications, e.g. directional drilling ...
NaturwissenschaftenGeophysik und Geodäsie
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 ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
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
Ab Initio Calculations on the Intrinsic Spin Hall Effect
The field of spintronics recently gained much interest because it promises faster, smaller and less energy consuming ...
NaturwissenschaftenPhysik der kondensierten Materie
Ab-Initio Molecular Dynamics Simulations of Ultrafast Excited Graphite and Amorphous Carbon
Femtosecond laser pulses excite the electrons of matter to a high temperature whereas the ions remain mainly unaffected ...
NaturwissenschaftenPhysik der kondensierten Materie
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
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
