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Displaying 1 - 30 of 67
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Distributed Intelligence: Federated Learning in Cardiovascular Data
In recent years, Cardiovascular diseases (CVDs) and other cardiac abnormalities have been on the rise, becoming a ...
Life SciencesBasic Research in Biology and MedicineEngineering SciencesSystems Engineering-
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 
GPU-Accelerated Solution of Many Small ODE Systems for High-Temperature Component Lifetime Modeling
Predicting the lifetime of components designed for very high temperatures is crucial for improving the efficiency and ...
IngenieurwissenschaftenMaterialwissenschaftInformatik
Numerical Simulation of Nucleate Boiling in Microgravity
Nucleate boiling is a very efficient heat transfer mechanism. It is used in a wide variety of applications on Earth ...
IngenieurwissenschaftenWärmeenergietechnik, Thermische Maschinen, Strömungsmechanik
Practical Empirical Performance Modeling for CFD Applications using Extra-P
HPC applications can contain implicit performance bottlenecks, for example, due to caching or synchronization effects ...
IngenieurwissenschaftenInformatik-
Practical Empirical Performance Modeling for CFD Applications using Extra-P
HPC applications can contain implicit performance bottlenecks, for example, due to caching or synchronization effects ...
Engineering SciencesComputer Science 
A Cosolvent Surfactant Mechanism Affects Polymer Collapse in Miscible Good Solvents
The coil-globule transition of aqueous polymers is of profound significance in understanding the structure and function ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
A Gaussian Approximation Potential for Silica
For the understanding of materials it is often necessary to analyse them on the atomic scale. Molecular dynamics is a ...
IngenieurwissenschaftenMaterialwissenschaft
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 ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
NaturwissenschaftenMolekülchemie
AddKraft-Thermo
In numerous new fields of technology (including lightweight construction, medical technology) it is desirable to ...
IngenieurwissenschaftenProduktionstechnik
An Atomic Scale Perspective of Deformation Mechanims of Metallic Glasses
Holding unique characteristics, such as a high strength and large elastic limit, metallic glasses are advanced materials ...
IngenieurwissenschaftenMaterialwissenschaft
Analysis of Magnetically Coupled Wavefunctions in Transition Metal Complexes
Magnetic interactions in transition metal complexes arise from coupling of unpaired electrons, usually localized ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Approximately Solving Mean Field Games via Entropy-Regularized Deep Reinforcement Learning
Reinforcement Learning (RL) has proven to be an empirically very successful approach to solving sequential decision ...
IngenieurwissenschaftenInformatik
Balloon Estimators for Improving and Scaling the Nonparametric Off-Policy Policy Gradient
The Nonparametric Off-Policy Policy Gradient (NOPG) is a policy gradient algorithm to solve reinforcement learning tasks ...
IngenieurwissenschaftenInformatik
BMWi AiF Project 20224 ’Flow Erosion’
The underlying research project deals with the flow accelerated corrosion and erosion in cooling systems of combustion ...
IngenieurwissenschaftenWärmeenergietechnik, Thermische Maschinen, Strömungsmechanik
Calculating Photoelectron Binding Energies on Organic Molecules to Assist Photoemission Spectra Interpretation
The photoelectron spectroscopy data of organic molecules, in our case organic semiconductors, are mainly dominated by ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
Calculations of Vibrational Spectra for Different Facets of Ceria Using Density Functional Theory (DFT)
Ceria is an important support material for precious metals to catalyze oxidation reactions such as CO oxidation or the ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
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 ...
NaturwissenschaftenPhysik der kondensierten Materie
Comparison of Drag Models for Fluidized Beds and Validation by Cold Flow Experiments
Nowadays, the design and optimization of fluidized beds are primarily based on experimental investigations which are ...
IngenieurwissenschaftenWärmeenergietechnik, Thermische Maschinen, Strömungsmechanik
Computational Modelling of Multiple Photoswitches
The computational modeling of molecular transformations in organic chemistry, e.g. photo-inducible isomerizations of ...
NaturwissenschaftenMolekülchemie
Computationally-Intensive Subproblems in FPGA-Based Accelerator Design
Field-Programmable Gate Arrays (FPGA) contain programmable logic elements that can accommodate application-specific ...
IngenieurwissenschaftenInformatik-
Constraint Space Projection Reinforcement Learning
The aim of the project is to develop a new family of optimization algorithms to handle convex constraints and evaluate ...
IngenieurwissenschaftenInformatik 
Cooperative kinetics of defects and domain structures in ferroelectrics
Thin films of lead zirconate-titanate (PZT) belong to the most widely used ferroelectric materials. They possess large ...
IngenieurwissenschaftenMaterialwissenschaft
Defect Properties of Lead-Free Antiferroelectrics for Energy Storage Applications
Dielectric capacitors are considered to be promising candidates for energy storage applications in high power ...
IngenieurwissenschaftenMaterialwissenschaft
Design-Space Exploration for FPGA-Accelerators in Cloud Environments
FPGA cards are increasingly deployed to cloud data centers and made available to users as platform for the ...
IngenieurwissenschaftenInformatik
Development of a Validated and Efficient Calculation Method to Expand the Operating Range of Centrifugal Pumps for Pumping Gas Loaded Liquids
Many technical applications in chemistry engineering are multiphase flows as they contain entrained air or effects such ...
Engineering SciencesHeat Energy Technology, Thermal Machines, Fluid Mechanics
DNS of Viscoelastic Fluids
Recent numerical stabilization approaches provide new opportunities for viscoelastic flow simulations. The numerical ...
NaturwissenschaftenMathematik
