Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 30 of 84
Controlling the Aggregation of Phosphorescent alkynyl-Pt-NHC Complexes via Silyl-DED Substitution
Non-covalent interactions (NCIs) not only govern the structure biomacromolecules such as proteins and DNA, but often ...
Natural SciencesPhysical and Theoretical Chemistry
First-Principles Calculations of Spectroscopic Signatures III
Linking experimental and theoretical observations on a physical system is one of the key objectives of modern science ...
Natural SciencesTheoretical Condensed Matter Physics
Electronic Theory of the Magnetic Order in Thin Films
Symmetry, dimensionality, and local environment are essential elements affecting the magnetism of transition-metal ...
Natural SciencesTheoretical Condensed Matter Physics-
Fault Tolerance and Locality-Aware Work Stealing for Dynamically Generated Dependent Tasks on Clusters
Programming environments for today’s supercomputers must support the design of efficient programs and handle issues such ...
Engineering SciencesComputer Science 
Principles of On-Surface Synthesis
In the past centuries chemists have established a solid knowledge for the synthesis of molecules in solution. With the ...
Natural SciencesTheoretical Condensed Matter Physics
Rational Design of Narrow-Hysteresis Materials by Tailoring Magnetoelastic Interactions III
Functional materials for magnetic cooling devices at room temperature are in focus for the materials scientists during ...
Natural SciencesTheoretical Condensed Matter Physics
Combining Text Mining and Multivariate Time Series Modelling
Collections of texts are considered as a valuable source of information for applied economic analysis. Recent ...
Humanities and Social SciencesEconomics
First-Principles Calculations of Spectroscopic Signatures II
Linking experimental and theoretical observations on a physical system is one of the key objectives of modern science ...
Natural SciencesTheoretical Condensed Matter Physics
MD-Simulations to Study the Effect of Electric Fields on the SARS-CoV-2 Postfusion Structure
The interaction between the Spike (S) glycoprotein and the ACE2 receptor on the host cell constitutes the pivotal ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Optical Response of (Hetero)Adamantine Clusters
White light generation (WLG) is one of the most puzzling and exciting topics in nonlinear optics. Strictly speaking, WLG ...
Natural SciencesTheoretical Condensed Matter Physics
Ultrafast Laser Induced Structural Motion in Thin Au Films
A recent ultrafast electron diffraction experiment led by our collaborator has showed an interesting response of a thin ...
Natural SciencesTheoretical Condensed Matter Physics
Insights Into Molecular Cluster Materials With Adamantane-Like Core Structure by Considering Dimer Interactions
A class of cluster materials with an adamantane-like core structure (AdR4 or [(RE)4T6]; R=organic structure; E=Si, Ge ...
Natural SciencesPhysical and Theoretical Chemistry
On the Protonation of Verdazyl Species in Aqueous Acidic Electrolytes
Verdazyl radicals are discussed as a possible candidate for application in organic redox flow batteries. These species ...
Natural SciencesPhysical and Theoretical Chemistry
Photoelectron Circular Dichroism Induced by Coherent Broadband Laser Pulses
Our hands are an example for chiral objects: they cannot be brought to coincide with its mirror image by any rotations ...
Natural SciencesOptics, Quantum Optics and Physics of Atoms, Molecules and Plasmas
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 ...
Natural SciencesTheoretical Condensed Matter Physics
Simulation of Diamond Based Quantum Token
NV centers – a nitrogen atom together with a vacancy – embedded in diamond provide a promising system to generate ...
Natural SciencesTheoretical Condensed Matter Physics
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 ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
First-Principles Calculations of Spectroscopic Signatures I
Ideal one-dimensional (1D) electronic systems are fascinating, as they show quantisation of conductance, charge-density ...
Natural SciencesTheoretical Condensed Matter Physics
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
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
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
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
Prebiotic Formation of Sugars and Amino Acids Using Aminomethylene
After the matrix isolation of aminomethylene (H-C̈-NH2)[1] we study further the formation of amino acids and sugars in ...
Natural SciencesMolecular Chemistry
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 ...
Natural SciencesPhysical and Theoretical Chemistry
Ab-Initio Description of Phase Transitions in TiO2 and Ab-Initio Molecular Dynamics Simulations of Ultrafast Excited Graphene and Amorphous Carbon
The understanding of the interaction of ultrashort light pulses with solids and nanostructures is important for both ...
Natural SciencesTheoretical Condensed Matter Physics
Asymmetric, Lewis-Acid Catalysed, Diels-Alder Reactions of Phthalazine
Novel methods to access complex molecular structures open new avenues for applications in medicalas well as material ...
Natural SciencesMolecular Chemistry-
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 ...
Natural SciencesMolecular Chemistry
