Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
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Displaying 61 - 90 of 117
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
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
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
Phase Diagram Calculations for 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
Topological Susceptibility at High Temperatures from Lattice Quantum Chromodynamics
The theory of the strong interaction, Quantum Chromodynamics, is known to have complicated topological structures called ...
Natural SciencesParticles, Nuclei and Fields
Comparing Importance of Webgraph Nodes via Random Walks
We planned to test a method for ranking nodes in a network (for example web pages in the internet) that is an ...
Natural SciencesMathematics
Determination of the Particle Loading of Drops in a Spray
Colloid suspension droplets are widely encountered in industrial processes, for instance fuels with dispersed, metallic ...
Natural SciencesOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas
Effect of Strain on Transport Properties in Solid Electrolytes
Solid electrolytes (SE) in all-solid-state batteries due to their high safety and flexibility in design have attracted ...
Natural SciencesChemical Solid State and Surface Research-
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 
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
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
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
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-
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 -
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 
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-
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 
Role of Preferential Cosolvent Adsorption in Cononsolvency
Cononsolvency refers to the effect in which a polymer chain in good solvent collapses when it is mixed with an ...
Natural SciencesPhysical and Theoretical Chemistry
Slip Spring DPD Simulations of Flash Nano-Precipitation from Polymer Solutions
A recent and promising method to synthesize nanoparticles of defined size and structure is the so-called flash ...
Natural SciencesMolecular ChemistryPhysical and Theoretical Chemistry
Transverse Momentum Broadening of High-Energy Partons From 3D Lattice EQCD Simulations
Quantum Chromodynamics (QCD) is the theory of the strong nuclear force. Analogously to the theory of the electromagnetic ...
Natural SciencesParticles, Nuclei and Fields
