Projects Hessian scientists of various disciplines are using High Performance Computers for their research How to prepare a new research report?
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 ... Theoretical Condensed Matter Physics Theoretical Condensed Matter Physics Natural Sciences
Ab initio calculations of the redox chemistry in alkali-oxygen batteries Alkali metal-oxygen batteries have a particularly high energy density and therefore concepts for rechargeable batteries ... Physical and Theoretical Chemistry Natural Sciences Physical and Theoretical Chemistry
Adaptive Numerical Wavelet Frame Methods for Elliptic and Parabolic Operator Equations, Inverse Problems, and Stochastic Evolution Equations Many real-world phenomena are modelled by partial differential equations. Even in relatively low dimensions, the ... Mathematics Mathematics Natural Sciences
Atmospheric Dynamics Atmospheric gravity waves (GWs) are rather short in wavelength (1km – 100km in the horizontal, 100m – 10km in the ... Atmospheric Science, Oceanography and Climate Research Atmospheric Science, Oceanography and Climate Research Natural Sciences
Bidentate Lewis-Acid Catalysed Diels-Alder Reactions Novel methods to access complex molecular structures open new avenues for applications in medical as well as material ... Molecular Chemistry Natural Sciences Molecular Chemistry
Computational Analysis of GPCR Biased Signaling G protein-coupled receptors (GPCRs) constitute a large family of membrane proteins which share a conserved structural ... Medicine Medicine Life Sciences
Computational Modeling of Photoswitches and Diels-Alder Reactions The computational modeling of molecular transformations in organic chemistry, e.g. photo-inducible isomerizations of ...
Cononsolvency in Aqueous Alcohols Solutions Smart polymers respond to environmental factors such as change in temperature, pH, or solvent. An example is the ... Physical and Theoretical Chemistry Physical and Theoretical Chemistry Natural Sciences
Density functional theory of strongly correlated electrons: Exploiting the links between ground-state correlation energy and independent fermion entropy The accurate many-particle description of systems exhibiting strong electronic correlations is one of the most ... Theoretical Condensed Matter Physics Natural Sciences Theoretical Condensed Matter Physics
Fast circularisation of Rydberg atoms Circular Rydberg states refer to the valence electron of a highly excited atom in a circular orbit. Due to their very ... Optics, Quantum Optics and Physics of Atoms, Molecules and Plasmas Optics, Quantum Optics and Physics of Atoms, Molecules and Plasmas Natural Sciences
Ground- and excited-state properties of substrate-supported nanowires calculated from first principles Ideal one-dimensional electronic systems are characterized by unusual and fascinating physical phenomena, including ... Theoretical Condensed Matter Physics Theoretical Condensed Matter Physics Natural Sciences
In Silico Design and Synthesis of Novel, Metal-Free Systems for Bond Activation and Catalysis Our research focuses on the activation of stable bonds/small molecules. This is traditionally accomplished by transition ...
Investigation of vacancy diffusion in crystalline LIPON compounds by means of density functional theory Due to an ever-increasing energy demand worldwide, new and efficient energy storage systems are needed more and more. ... Physical and Theoretical Chemistry Physical and Theoretical Chemistry Natural Sciences
Mapping the Genetics of neuropsychological traits to molecular NETworks of human brain The complex architecture of neuropsychiatric disorders comprises of distinct neuropsychological traits. Previous studies ... Basic Research in Biology and Medicine Life Sciences Basic Research in Biology and Medicine
Metal/organic interfaces studied with Density Functional Theory Metal/organic interfaces are found in several technologies that are key to developing modern electronic devices. ... Chemical Solid State and Surface Research Chemical Solid State and Surface Research Natural Sciences
NIR Excitation and Tunneling of Dihydroxycarbene While quantum-mechanical tunneling (QMT) was recognized early in the emerging field of quantum theory as an accelerating ... Molecular Chemistry Molecular Chemistry Natural Sciences
Pedestrian Detection Using Shearlets One main application area of pedestrian detection is located in the automotive domain. The usage of collusion warning ... Mathematics Mathematics Natural Sciences
Performance Analysis of BoSSS Solver Package The Bounded Support Spectral Solver (BoSSS) is developed as a flexible solver package to enable research in (mostly) ... Computer Science
Prebiotic formation of sugars and amino acids using aminomethylene After the matrix isolation of aminomethylene (H-c̈-NH2) we study further the formation of amino acids and sugars in ...
Selective organic reactions enabled by isotope-controlled tunneling reactivity A large kinetic isotope effect (KIE) is one of the criteria that indicates quantum mechanical tunneling in a chemical ...
The role of dispersion in catalysis London dispersion (LD) interactions constitute the attractive part of the van-der-Waals potential and they have been ... Molecular Chemistry Molecular Chemistry Natural Sciences
Tunnex: An easy to use program to compute tunneling rates The behavior of small quantized particles to overcome potential energy barriers despite a lack of sufficient energy must ...
Interface Phenomena in Battery Materials and Exchange Spring Magnets The project focused on interface phenomena in battery materials and exchange spring magnets but also studied the ... Materials Science Materials Engineering Materials Engineering Materials Science Engineering Sciences
Ab-initio calculation of fundamental properties of strained heterostructures Many opto-electronic devices, such as laser diodes, solar cells or semiconductor sensors, comprise of semiconductor ...
DFT based modeling of the optical properties of dilute bismides For the modern communication and information technology semiconductors with improved optoelectronic properties are ...
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 ... Chemical Solid State and Surface Research Chemical Solid State and Surface Research Natural Sciences
ExaFSA - Exascale Simulation of Fluid-Structure-Acoustics Interactions The ExaFSA project aims to combine the two dominant trends in engineering simulations: multiphysics and high-performance ... Heat Energy Technology, Thermal Machines, Fluid Mechanics Heat Energy Technology, Thermal Machines, Fluid Mechanics Engineering Sciences
Investigating the Switching Dynamics of an Ammonium-tagged Azobenzene in the Gas Phase and in Polar Solvents Our investigation aimed at determining the photo-physical properties of an ammonium tagged azobenzene 1 in comparison to ...
Investigations of the Flame Dynamics of a Side Wall Quenching Flame Since nearly 86% of the world wide energy demand is obtained through combustion, it is necessary to improve related ... Heat Energy Technology, Thermal Machines, Fluid Mechanics Heat Energy Technology, Thermal Machines, Fluid Mechanics Engineering Sciences
Ion Conduction and Defect Formation in Sodium Bismuth Titanate Studied by Density Functional Theory Calculations Atomistic calculations enable us to observe processes on the micro scale, where common continuum mechanics are not valid ... Materials Science Materials Science Engineering Sciences
