Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 91 - 120 of 292
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
Molecular Dynamics Simulation of Laser Powder Bed Fusion of Metallic Glasses
The fabrication of metallic glasses by laser powder melt fusion provides a new way for the synthesis of metallic glasses ...
Engineering SciencesMaterials Science
Multi-Scale Modeling of Additive Manufactured Magnetic Materials
In 2018, Gottschall et al. proposed a multi-stimulit concept for magnetocaloric cooling. [1] The energy consumption ...
Engineering SciencesMaterials 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
Reinforcement of Cr-Mn-Fe-Co-Ni High Entropy Bulk Metallic Glasses: A Molecular Dynamics Study
We investigate the CrMnFeCoNi (Cantor alloy)[1] high-entropy bulk metallic glass (HE-BMG). HE-BMGs are a new amorphous ...
Engineering SciencesMaterials Science
Revealing Temperature-Gradient-Driven Effects in Unconventional Sintering by Non-Isothermal Phase-Field Modeling
Employment of treatments other than heat or pressure control distinguishes the unconventional sintering from the ...
Engineering 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
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 ...
Natural SciencesPhysical and Theoretical Chemistry
A Gaussian Approximation Potential for Silica
For the understanding of materials it is often necessary to analyse them on the atomic scale. Molecular dynamics is a ...
Engineering SciencesMaterials Science
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 ...
Natural SciencesTheoretical Condensed Matter Physics
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 ...
Natural SciencesTheoretical Condensed Matter Physics
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 ...
Natural SciencesMolecular Chemistry
An Atomic Scale Perspective of Deformation Mechanims of Metallic Glasses
Holding unique characteristics, such as a high strength and large elastic limit, metallic glasses are advanced materials ...
Engineering SciencesMaterials Science
Analysis of Magnetically Coupled Wavefunctions in Transition Metal Complexes
Magnetic interactions in transition metal complexes arise from coupling of unpaired electrons, usually localized ...
Natural SciencesPhysical and Theoretical Chemistry
Calculating Photoelectron Binding Energies on Organic Molecules to Assist Photoemission Spectra Interpretation
The photoelectron spectroscopy data of organic molecules, in our case organic semiconductors, are mainly dominated by ...
Natural SciencesChemical Solid State and Surface Research
Calculations of Vibrational Spectra for Different Facets of Ceria Using Density Functional Theory (DFT)
Ceria is an important support material for precious metals to catalyze oxidation reactions such as CO oxidation or the ...
Natural SciencesChemical Solid State and Surface Research
Color Center Formation Induced by Femtosecond Lasers
The interactions of ultrashort-light pulses with solids and nanostructures is a continuously growing area due to the ...
Natural SciencesTheoretical Condensed Matter Physics
Computational Modelling of Multiple Photoswitches
The computational modeling of molecular transformations in organic chemistry, e.g. photo-inducible isomerizations of ...
Natural SciencesMolecular Chemistry
Cooperative kinetics of defects and domain structures in ferroelectrics
Thin films of lead zirconate-titanate (PZT) belong to the most widely used ferroelectric materials. They possess large ...
Engineering SciencesMaterials Science
Defect Properties of Lead-Free Antiferroelectrics for Energy Storage Applications
Dielectric capacitors are considered to be promising candidates for energy storage applications in high power ...
Engineering SciencesMaterials Science
DNS of Viscoelastic Fluids
Recent numerical stabilization approaches provide new opportunities for viscoelastic flow simulations. The numerical ...
Natural SciencesMathematics
First-Principles Calculations on Grain Boundaries in Nanocrystalline Graphene
The modification of intrinsic properties of graphene via defects, such as grain boundaries, has been an intense field of ...
Natural SciencesTheoretical Condensed Matter Physics
