Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 31 - 60 of 252
Investigation of the Diastereodivergent Asymmetric Allylic Alkylation of Cyclobutenes
The Pd-catalyzed asymmetric allylic alkylation of cyclobutenes is known to proceed in a deracemizing, de-epimerizing and ...
Natural SciencesMolecular Chemistry
Large-Scale Configuration Interaction for Ab Initio Nuclear Structure II
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
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
Modeling Soft and Biological Matter Systems
The project was majorly dedicated to build cell mechanistic models and study cell mechanics and cell migration. Both ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
Multiscale Modelling of Cement-Based Materials II
The project aims to develop a bridging model that connects the nanoscale to the upscaled levels for understanding the ...
Engineering SciencesConstruction Engineering and Architecture
Numerical Bounds on Few Body Sector-Lengths
Analyzing the correlation structure of quantum systems is central to understanding their behaviour. The notion of sector ...
Natural SciencesParticles, Nuclei and FieldsEngineering SciencesComputer Science
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
Phase Diagram of Inertial Active Brownian Particles
Active matter consisting of motile agents such as bacteria, algae, or synthetic microswimmers on the microscale and ...
Natural SciencesTheoretical Condensed Matter Physics
Precision Nuclear Structure Calculations with the In-Medium Similarity Renormalization Group
The structure of nuclei gives fundamental insight into strong interactions between nucleons, beyond-standard-model ...
Natural SciencesParticles, Nuclei and Fields
Properties of Iron-Tin Clusters
For transition metal doped clusters, the transition metal and the host element play a fundamental role in the physical ...
Natural SciencesPhysical and Theoretical Chemistry
Reliability of Statically Indeterminate Concrete Beams With GFRP Reinforcement
Structural engineering, particularly concrete systems, has long focused on understanding the distribution of internal ...
Engineering SciencesConstruction Engineering and Architecture
Structure Discrimination and Magnetic Properties of FeSnN with N =8–15
In the framework of the Collaborative Research Center (CRC 1487), iron is studied as a substitute for rare-earth metals ...
Natural SciencesPhysical and Theoretical Chemistry-
The Measurement-Based Quantum Eigensolver
In this project, our primary focus is to validate and benchmark the performance of a measurement-based variational ...
Natural SciencesOptics, Quantum Optics and Physics of Atoms, Molecules and PlasmasEngineering SciencesComputer Science 
Towards a Mobility Preserving Coarse-Grained Model: A Data Driven Approach
Coarse-grained molecular dynamics (MD) simulation provides a faster alternative to all-atom MD simulation, essential for ...
Natural SciencesPhysical and Theoretical Chemistry
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
Understanding and Exploiting an Iron Catalysed Route to New Chemical Synthons II
The project focuses on an iron catalysed method to prepare unprecedented chemical synthons, developed in the group of Dr ...
Natural SciencesPhysical and Theoretical Chemistry-
Ab Initio Modeling of Iron in Molecular, Surface and Bulk Environments
In a hydrogen fuel cell, that consists of an anode and a cathode, oxidation and reduction reactions occur simultaneously ...
Natural SciencesTheoretical Condensed Matter Physics 
Agent-Based Model of Radiation-Induced Lung Toxicity
Understanding the pathophysiology of lung fibrosis is of paramount importance to elaborate targeted and effective ...
Natural SciencesStatistical Physics, Soft Matter, Biological Physics, Nonlinear Dynamics
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
Fully Open-Shell Medium-Mass Nuclei and Electromagnetic Observables for Ab Initio Nuclear Structure III
The ab initio description of nuclear structure phenomena has progressed tremendously over the past years. In particular ...
Natural SciencesParticles, Nuclei and Fields-
Influence of Osmolytes on the Solvation of Peptides and Model-Peptides
Protein stability in the complex solution environment of the living cell depends on several environmental factors ...
Natural SciencesPhysical and Theoretical Chemistry 
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-
Matrix Elements of Next-Generation 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 
Multiscale Modelling of Cement-Based Materials
Overall objective of this project is to develop an elementary physical/chemical bridging model for the chemical reaction ...
Engineering SciencesConstruction Engineering and Architecture
Numerical Methods for the Model of Spatial Random Permutations and a Connection to Schramm-Loewner Evolution II
We made several numerical calculations regarding the model of Spatial Random Permutations (SRP). This is a model in ...
Natural SciencesMathematics
Numerische Simulation der Schmelzwasserperkolation in Firn
The assessment of the state of continental ice sheets has become a major issue in recent years and decades. These ...
Natural SciencesGeophysics and Geodesy
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
Optical Spectroscopy, Dielectric Properties and Structure Discrimination of SnN (20 ≤ N ≤ 40)
The previous investigation of neutral SnN clusters with N = 6 - 20 showed that for clusters with N ≤ 15 prolate ...
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
Quantifying the Dynamic Acceleration upon Coarse-Graining Using Machine Learning
Coarse-Grained molecular dynamics simulation is a promising alternative to all-atom molecular dynamics simulation for ...
Natural SciencesPhysical and Theoretical Chemistry
