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Displaying 1 - 21 of 21
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
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
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
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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
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
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
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
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-
Improvement of Single- and Multicore Performance of Compressible and Incompressible Flow Solver Within the BoSSS Framework
Within the past decade, discontinuous Galerkin (DG) methods have attracted significant interest in a broad range of ...
IngenieurwissenschaftenWärmeenergietechnik, Thermische Maschinen, Strömungsmechanik 
Metal/Organic Interfaces Studied with Density Functional Theory
Metal/organic interfaces are found in several technologies that are key to developing modern electronic devices ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung-
Performance Analysis of BoSSS Solver Package
The Bounded Support Spectral Solver (BoSSS) is developed as a flexible solver package to enable research in (mostly) ...
IngenieurwissenschaftenInformatik -
Performance Analysis of BoSSS Solver Package (Bachelor Thesis)
The Bounded Support Spectral Solver (BoSSS) is developed as a flexible solver package to enable research in (mostly) ...
IngenieurwissenschaftenInformatik -
Tunnex: An Easy to Use Program to Compute Tunneling Rates
The behavior of small quantized particles to overcome potential energy barriers despite a lack of sufficient energy must ...
NaturwissenschaftenMolekülchemiePhysikalische und Theoretische Chemie 
Andauernde Weiterentwicklung eines Frameworks für numerische Simulationen auf Basis von Discontinuous Galerkin-Methoden
In den Ingenieurswissenschaften tritt eine Vielzahl von Problemstellungen auf, welche sich nur durch partielle ...
IngenieurwissenschaftenWärmeenergietechnik, Thermische Maschinen, Strömungsmechanik
