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Displaying 1 - 30 of 68
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 ...
NaturwissenschaftenPhysik der kondensierten Materie
Calculating Reaction Energy Barrier of HCN Formation From CH2O With CuSSZ13 Zeolite Catalyst
Biomass-derived fuels are promising candidates to replace traditional fossil-based fuels for mobility and propulsion but ...
IngenieurwissenschaftenVerfahrenstechnik, Technische Chemie-
Efficient Integration of Physically Enhanced Neural Networks in Particle-Resolved CFD Simulations of Industrial Packed-Bed Reactors
The investigation of novel or optimizing established processes is of paramount importance in chemical engineering in the ...
Engineering SciencesProcess Engineering, Technical Chemistry 
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
Influence of Mixing Characteristics on Polymerization Reactors
The industrial production of high-density polyethylene (HDPE) through the catalytic polymerization of ethene is an ...
IngenieurwissenschaftenVerfahrenstechnik, Technische Chemie-
Investigation of the Phase Separation Process of Polymer-Monomer Mixtures II
The polymerization of low-density polyethylene takes place at high temperatures and pressures up to 3000 bar. Under ...
IngenieurwissenschaftenVerfahrenstechnik, Technische Chemie 
Principles of On-Surface Synthesis
In the past centuries chemists have established a solid knowledge for the synthesis of molecules in solution. With the ...
NaturwissenschaftenPhysik der kondensierten Materie
Quantification of Turbulent Coflow Effects on Liquid Fuel Atomization from a Pressure Swirl Atomizer
In response to the growing need for sustainable energy solutions and emission reduction, gas turbines offer a viable ...
Engineering SciencesProcess Engineering, Technical Chemistry
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
An Agent-Based Model of Radiation-Induced Lung Fibrosis
Radiation-induced lung injuries such as pneumonitis and lung fibrosis (RILF) can lead to respiratory failure and ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
Designing Materials With Photo-Induced Phase Transitions
The potential of chalcogenides in applications like optoelectronics, thermoelectrics, transparent contacts, and thin ...
NaturwissenschaftenPhysik der kondensierten Materie
Dislocations for Defect-Based Quantum Computing
A quantum computer is a device that exploits quantum behavior to solve a computational problem that cannot be tackled ...
NaturwissenschaftenPhysik der kondensierten MaterieIngenieurwissenschaftenMaterialwissenschaft
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 ...
NaturwissenschaftenPhysik der kondensierten Materie-
High-Throughput Discovery of Mab and Mbene Superconductors
We survey the landscape of MAB and Mbene superconductors out of our previous high-throughput predictions using first ...
NaturwissenschaftenPhysik der kondensierten Materie -
Investigation of the Phase Separation Process of Polymer-Monomer Mixtures
The low-density polyethylene polymerization process takes place at high pressure and temperatures. Knowledge of the ...
IngenieurwissenschaftenVerfahrenstechnik, Technische Chemie 
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 ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
Modeling Soft and Biological Matter Systems
The project was majorly dedicated to build cell mechanistic models and study cell mechanics and cell migration. Both ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
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 ...
NaturwissenschaftenPhysik der kondensierten Materie
Phase Diagram of Inertial Active Brownian Particles
Active matter consisting of motile agents such as bacteria, algae, or synthetic microswimmers on the microscale and ...
NaturwissenschaftenPhysik der kondensierten Materie
RUBI Simulation (Numerical Simulations on the Effect of an Electric Field on Nucleate Boiling in Microgravity)
Nucleate boiling is a very efficient heat transfer mechanism. It is used in a wide variety of applications on Earth ...
IngenieurwissenschaftenVerfahrenstechnik, Technische Chemie-
Scientific Machine Learning for Chemical Kinetics
Detailed multi-scale modelling provides in-depth insights into the complex phenomena of catalytic systems that typically ...
IngenieurwissenschaftenVerfahrenstechnik, Technische Chemie 
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 ...
NaturwissenschaftenPhysik der kondensierten Materie-
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 ...
NaturwissenschaftenPhysik der kondensierten Materie 
Agent-Based Model of Radiation-Induced Lung Toxicity
Understanding the pathophysiology of lung fibrosis is of paramount importance to elaborate targeted and effective ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
CCDCGAN: Inverse design of crystal structures
Autonomous materials discovery with desired properties is one of the ultimate goals for modern materials science, and ...
NaturwissenschaftenPhysik der kondensierten Materie
Influence of Mixing Processes on the Performance of High-Pressure Polymerization II
At industrial scale low-density polyethylene (LDPE) is produced at pressures up to 3000 bar in autoclave or tubular ...
IngenieurwissenschaftenVerfahrenstechnik, Technische Chemie
Investigation of Domain Switching Mechanics of Perovskite Ferroelectrics using Molecular Dynamics Simulations
Ferroelectric ceramics with perovskite structure can be used in novel cooling applications based on the electrocaloric ...
IngenieurwissenschaftenVerfahrenstechnik, Technische ChemieMaterialwissenschaft
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 ...
NaturwissenschaftenPhysik der kondensierten Materie
Simulation of Diamond Based Quantum Token
NV centers – a nitrogen atom together with a vacancy – embedded in diamond provide a promising system to generate ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
