Projects

A cooperation of TU Darmstadt
and RWTH Aachen University

Our Science Stories:

Have a look at exciting projects that have been carried out in the context of NHR4CES.

Structure Optimization, Dielectric and Magnetic Properties of Pure Silicon as well as Iron-Doped Silicon and Tin Clusters

Simulation of in-situ alloying of high entropy alloys during additive manufacturing using molecular dynamics

Higher Order Qcd Predictions for Top Quark-Physics at the LHC

Calculating Reaction Energy Barrier of HCN Formation From CH20 With CUSSZ13 Zeolite Catalyst

Rational design of narrow-hysteresis materials by tailoring magnetoelastic interactions II

Deformation Phenomena in Metallic Glass/High Entropy Nanolaminates

Improving the Understanding of Neuromuscular Gait Control using Deep Reinforcement Learning

Machine-learning models and potentials for various systems

Parallel Finite Element Methods for Complex Flows of Complex Fluids

Understanding the detrimental nature of dislocations in layered cathode active materials

First-Principles Calculations of Spectroscopic Signatures

Investigation of the 3D Instationary Flow in Linear Compressor Cascade Using Large Eddy Simulations

Mechanistic Investigations on the Hydrogenative Reduction of Carbon Dioxide

Extraction Processes in Pump-Mixers – Development of a Coupled Cfd and Pbm Simulation Method to Investigate the Effects of Various Input Conditions on the Dispersion Generation

Analysis of Aerodynamic Noise Generation and Propagation in a Centrifugal Compressor

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Phase Diagram of Inertial Active Brownian Particles

High-Throughput Discovery of MAB and Mbene Superconductors

The Physical Informed Machine Learning Guided Material Design and Characterization

Large-scale configuration interaction for ab initio nuclear structure

Fully open-shell medium-mass nuclei and electromagnetic observables for ab initio nuclear structure

Aeroacoustics simulation using Partially-Averaged-Navier-Stokes Model

Unraveling SARS-Cov-2 spike protein conformational dynamics under the influence of electric fields

Influence of wheel wake on vehicle aerodynamics: a numerical study using eddy-resolving turbulence models

Designing Materials With Photo-Induced Phase Transitions

Mixture Formation and Combustion of Alcohols and Other Biogenic Fuels in Mixture-Controlled Combustion Processes

Dislocations for Defect-Based Quantum Computing

Unsteady 1-way coupling of combustor and high-pressure turbine

Large-Eddy simulation of torrefied biomass combustion in oxy-fuel atmosphere

Figure 1: Statistics on different properties of S-, Se-, and Te-based candidates in terms of structural prototypes. Red, blue, and green colors denote the number of stable phases, nonmetallic phases, and direct band gap phases, respectively.

High-Throughput Design of Chalcogenide Materials for Optoelectronic Devices

Rational design of narrow-hysteresis materials by tailoring magnetoelastic interactions

SecBic – A platform for genome privacy based on homomorphically biclustering analysis

CFD Simulations Ecurie Aix

High-Throughput Design Co-based Heusler Alloys as Multi-Functional Magnetic Materials via Substitutional Doping

Cosmic-Ray Physics With the Ams Experiment on the International Space Station

Oligomers as Guest Molecules in Ph-Sensitive Polymer Networks – A Monte Carlo Study

Investigation of Multitask Learning for Fine-Tuning Protein Language Models on Mutagenesis Studies

Exploring the Free Energy Landscape of the Hcn Channels Voltage Sensing Domain Activation by Metadynamics

Towards the Prediction of Microgels Kinetics Including Ionic or Reactive Domains

Influence of Osmolytes on the Solvation of Peptides and Model-Peptides

Interatomic Potentials for Amorphous Solids From Second Principles

Numerical Investigations on the Soot Formation of Oxymethylene Ether (OME) Flames

Large Eddy Simulation of Cycle-To-Cycle Variations in Spark Ignition Engines

Error Correction in Non-equilibrium Many-Body Quantum Spin Systems

Unsteady Modeling and Simulation of Oxy-Fuel Combustion Chambers

Computational Evaluation and Catalyst Screening for the Insertion of CO2 Into Arenes With Palladium and Platinum Complexes

Aeroaccoustic Perfomance of Air Diffusors and Their Psychoactousic Evaluation

Investigating the Impact of Network Topological Measures and Demand Side Management Processes on Nodal Prices in the European Power System

Novel Materials by Design: The Treasure Map Approach

Investigation of the 3D Instationary Flow in Linear Turbine Cascade Using Large Eddy Simulations

Molecular Dynamics Simulations of Anchor Peptides−Surface Interactions (Pepsursim)

Molecular dynamics simulation of Fe-based magnetocaloric materials

Automatic coupling method of Volume-of-Fluid and Lagrangian particle tracking for spray atomization simulation in OpenFOAM

Molecular Volcano Plot for the CO2 Hydrogenation to Meoh With Transition Metal Pnp-Pincer Complexes

High-Precision Cross Section Predictions for the Large Hadron Collider

Full Optimization of Selected Configuration Interaction Wave Functions Using Quantum Monte Carlo Methods

Investigation of the Tip Clearance Sensitivity of an Axial Compressor Cascade Using Scale Resolving Simulations

High Electric Fields in Pyrochlore Materials

Understanding the Detrimental Nature of Dislocations in Layered Cathode Active Materials II

Aerodynamic, Aeroelastic and Aeroacoustic Ducted Propeller Optimisation for Regional Air Mobility

Development of efficient numerical methods to quantitatively predict erosion rates – QUAVER

Laser-Assisted Double Wire Welding

Optical spectroscopy, dielectric properties and structure discrimination of Sn_N (20 ≤ N ≤ 40)

Molecular Dynamics study of mutant IDH1 for in silico drug design against neurological diseases

Improved Diagnostics of Respiratory Flows Using a Lattice-Boltzmann Method and Machine Learning Techniques

Gas-liquid flow delivery with centrifugal pumps

SBES of an eccentrically mounted variable stator vane

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