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Displaying 1 - 30 of 35
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-
Atomic Scale Modeling of Coherent Phase Transitions in Energy Storage Materials
Hydrogen has emerged as a crucial element in the pursuit of decarbonization and the transition to a sustainable energy ...
IngenieurwissenschaftenMaterialwissenschaft 
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
Structure Optimization, Dielectric and Magnetic Properties of Pure Silicon as well as Iron-Doped Silicon and Tin Clusters
The previous investigation of SnN clusters with N = 6−40 showed that below a clusters size of about 30 atoms, a prolate ...
NaturwissenschaftenPhysikalische und Theoretische Chemie-
Aeroacoustics Simulation Using Partially-Averaged-Navier-Stokes Around the Ahmed Body
Aeroacoustics is a critical research field that studies sound generated by turbulent flows interacting with solid ...
Wärmeenergietechnik, Thermische Maschinen, StrömungsmechanikIngenieurwissenschaften 
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 
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
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
A Machine-Learning Interatomic Potential for the Si-O System
Nowadays, atomistic simulations are becoming more and more important. Due to the increasing availability of ...
IngenieurwissenschaftenMaterialwissenschaft
Aeroacoustics Simulation using Partially-Averaged-Navier-Stokes Model
Aeroacoustics studies the creation and spread of sound from unsteady flow with solid structures. Computational ...
IngenieurwissenschaftenWärmeenergietechnik, Thermische Maschinen, Strömungsmechanik
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Reinforcement of High-Entropy Metallic Glasses: A Molecular Dynamics Study
Since their invention in the 1960s, metallic glasses (MGs) gained great attention due to their high strength and elastic ...
IngenieurwissenschaftenMaterialwissenschaft
Structure Discrimination of SnNGa with N = 9–15
Since semiconductors are fundamental for modern technologies, the research is focused on such materials and their ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Unsteady Modeling and Simulation of Oxy-Fuel Combustion Chambers
To reduce the C02 footprint of the current energy and transport sector, hydrogen has become one of the most promising ...
IngenieurwissenschaftenWärmeenergietechnik, Thermische Maschinen, Strömungsmechanik
Ab-initio Modeling of Battery Materials
One approach to the realization of safer batteries relies on all solid-state batteries (ASSB) which use a non-flammable ...
IngenieurwissenschaftenMaterialwissenschaft
Ab-Initio Thermodynamics of Refractory Mo-Si-Ti Phases at High Temperatures
Refractory metal silicide systems like Mo-Si-Ti are expected to be ideal substrates in composite materials for high ...
IngenieurwissenschaftenMaterialwissenschaft
Acoustic Simulation of Fluid and Rigid Objects Impacting in a Water Pool
Since the beginning of the past century people are interested in the mechanisms which produce the sound caused by a drop ...
IngenieurwissenschaftenWärmeenergietechnik, Thermische Maschinen, Strömungsmechanik
Aeroacoustics Simulation Using Partially-Averaged-Navier-Stokes Model
In recent years studying the field of aeroacoustics has been received special attention from researches for its ...
IngenieurwissenschaftenWärmeenergietechnik, Thermische Maschinen, Strömungsmechanik-
Noise Resilient Empirical Performance Modeling with Deep Neural Networks
Empirical performance modeling is a proven instrument to analyze the scaling behavior of HPC applications. Using a set ...
IngenieurwissenschaftenInformatik 
Optical Absorption Studies and Quantum Chemistry of a Tin Nanoparticle
Semiconductors are the fundament of modern technology and still in the focus of current research. With decreasing size ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Optical Spectroscopy, Dielectric Properties and Structure Discrimination of Sn+N (20≤N≤40) Clusters
Semiconductor materials are of great importance in the development of technological devices. In particular, the trend ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Simulation of Aeroacoustic Effects Induced by Fluid-Structure Interaction
Aerodynamic sound contributes significantly to the noise emission of high-speed applications such as trains, aircraft ...
IngenieurwissenschaftenWärmeenergietechnik, Thermische Maschinen, Strömungsmechanik
Unsteady Modeling and Simulation of Oxy-Fuel Combustion Chambers
Among the major sources of energy supply, pulverized coal combustion (PCC) will remain one most dominant contributors in ...
IngenieurwissenschaftenWärmeenergietechnik, Thermische Maschinen, Strömungsmechanik
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
High Throughput Screening and Tuning of Magnetic Two Dimensional Materials
The demand of minimization and feasibility of integration makes two-dimensional (2D) materials remarkable in promising ...
NaturwissenschaftenPhysik der kondensierten Materie
Modelling of Na-Ion Conductors
NASICON, short for Na+ Superionic Conductor, is a group of materials with the composition Na1+xZr2SixP3-xO12 with 0 < x ...
IngenieurwissenschaftenMaterialwissenschaft-
Performance Modeling at a Discount
Identifying scalability bugs in parallel applications is a vital but also laborious and expensive task. Empirical ...
IngenieurwissenschaftenInformatik -
Development and Application of Numerical Methods for the Simulation of Technical Premixed Combustion Systems
The accurate prediction of combustion processes requires to compute the flow, the concentration, and the chemical ...
IngenieurwissenschaftenWärmeenergietechnik, Thermische Maschinen, Strömungsmechanik 
Global Optimization of Aluminum-doped Tin Clusters
Semiconductors are the fundament of modern technology and as such still a topic of current research. With decrease in ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
