# Projects

Hessian scientists of various disciplines are using High Performance Computers for their research.

Hessian scientists of various disciplines are using High Performance Computers for their research.

Displaying 1 - 30 of 33

### 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### CCDCGAN: Inverse design of crystal structures

Autonomous materials discovery with desired properties is one of the ultimate goals for modern materials science, and ...

Natural SciencesTheoretical Condensed Matter Physics### Elucidating the CO2 Activation in the Context of the Reverse Water Gas Shift Reaction

The aim of the last project was to understand the CO

_{2}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

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

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### 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

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### 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### Simulation of a Femtosecond Laser Excitation in Antimony

If a femtosecond laser pulses excites matter, the electrons are excited to a high temperature whereas the ions remain ...

Natural SciencesTheoretical Condensed Matter Physics### 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### 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### 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### 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### High Throughput Screening and Tuning of Magnetic Two Dimensional Materials

The demand of minimization and feasibility of integration makes two-dimensional (2D) materials remarkable in promising ...

Natural SciencesTheoretical Condensed Matter Physics### High Throughput Screening for Spin-Polarized Current in Noncollinear Materials

Like perovskite materials, antiperovskites (APVs) display many intriguing physical properties. Particularly, the ...

Natural SciencesTheoretical Condensed Matter Physics### High throughput screening of topological properties in ferromagnets

In this work, we performed first-principles calculations to evaluate the anomalous Hall conductivity as well as the ...

Natural SciencesTheoretical Condensed Matter Physics### Improved Dynamics in Hybrid Particle-Field Simulations of Polymers With Slip-Spring Model

Entanglements between polymer chains are demonstrated as one of the key factors to modulate the macroscopic physical ...

Natural SciencesPhysical and Theoretical Chemistry### Investigation of Domain Switching Mechanics of Perovskite Ferroelectrics using Molecular Dynamics Simulations

Ferroelectric ceramics with perovskite structure can be used in novel cooling applications based on the electrocaloric ...

Engineering SciencesProcess Engineering, Technical ChemistryMaterials Science### Large-Scale Configuration Interaction for Ab Initio Nuclear Structure

The goal of

*ab initio*nuclear structure theory is the description of correlated systems of many nucleons based on the ...Natural SciencesParticles, Nuclei and Fields### Laser-Induced Generation Nanostructures and Nanoparticles of Different Materials in Different Media: Molecular Dynamics Investigation

The mechanisms of laser-matter interaction are of great importance for many applications including the development of ...

Natural SciencesTheoretical Condensed Matter Physics