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Displaying 61 - 90 of 90
High Throughput Screening for Spin-Polarized Current in Noncollinear Materials
Like perovskite materials, antiperovskites (APVs) display many intriguing physical properties. Particularly, the ...
NaturwissenschaftenPhysik der kondensierten Materie
High Throughput Screening of Topological Properties in Ferromagnets
In this work, we performed first-principles calculations to evaluate the anomalous Hall conductivity as well as the ...
NaturwissenschaftenPhysik der kondensierten Materie
Intermediate Bands in Indium Thiospinels
In Cu(In,Ga)(S,Se)2 (CIGS) thin-film solar cells, Ga gradient forms readily during the CIGS growth resulting to a high ...
IngenieurwissenschaftenMaterialwissenschaft
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
Multi-Scale Modeling of Additive Manufactured Magnetic Materials
In need for alternatives to conventional cooling devices, the magnetocaloric effect (MCE) is one of the most promising ...
IngenieurwissenschaftenMaterialwissenschaft
Ab-initio Modeling of Battery Materials
Improved batteries are needed to meet increasing energy demands worldwide (e.g., portable and medical devices, e ...
IngenieurwissenschaftenMaterialwissenschaft
Asymmetric, Lewis-Acid Catalysed, Diels-Alder Reactions of Phthalazine
Novel methods to access complex molecular structures open new avenues for applications in medicalas well as material ...
NaturwissenschaftenMolekülchemie
Effect of Strain on Transport Properties in Solid Electrolytes
Solid electrolytes (SE) in all-solid-state batteries due to their high safety and flexibility in design have attracted ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
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
Ground- and Excited-State Properties of Substrate-Supported Nanowires Calculated From First Principles
Ideal one-dimensional electronic systems are characterized by unusual and fascinating physical phenomena, including ...
NaturwissenschaftenPhysik der kondensierten Materie
High-Throughput Computational Screening Research on Mn-based Heusler Alloys
Comparing to traditional electronics, spintronics makes use of both charge and spin freedoms of electrons, which is ...
NaturwissenschaftenPhysik der kondensierten Materie
High Throughput Optimization of Permanent Magnetic Materials
Permanent magnets are an important component in a wide range of everyday devices. Present high performance magnets like ...
NaturwissenschaftenPhysik der kondensierten Materie
High Throughput Screening of Magnetic Antiperovskites
Analogous to perovskites, the antiperovskites (APVs) are also one of the most commonly explored materials in recent ...
Natural SciencesTheoretical Condensed Matter Physics
Interface Phenomena in Battery Materials and Exchange Spring Magnets
The project focused on interface phenomena in battery materials and exchange spring magnets but also studied the ...
IngenieurwissenschaftenWerkstofftechnikMaterialwissenschaft
Investigation of the Cell Size Effect of CeO2 on the Calculated Raman Spectra of VOx/CeO2 Catalysts
Ceria (CeO2) is an important support material for transition metal based oxides like vanadia (VOx). These VOx/CeO2 catal ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
Investigation of Vacancy Diffusion in Crystalline LIPON Compounds by Means of Density Functional Theory
Due to an ever-increasing energy demand worldwide, new and efficient energy storage systems are needed more and more ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Ion Conduction and Defect Formation in Sodium Bismuth Titanate Studied by Density Functional Theory Calculations
Atomistic calculations enable us to observe processes on the micro scale, where common continuum mechanics are not valid ...
IngenieurwissenschaftenMaterialwissenschaft
London Dispersion Forces in Structure and Reactivity
London dispersion forces help explaining unexpected attractive interactions of organic material. During the last century ...
Natural SciencesMolecular Chemistry
Matrix Isolation of Sulfur Containing Reactive Intermediates
Sulfur-containing compounds present in the earth’s atmosphere impact cloud formation and thus our climate. The main ...
Natural SciencesMolecular ChemistryPhysical and Theoretical Chemistry
Metal-Free Dimerization of Terminal Alkynes Catalyzed by a Pyridonate Borane Complex
We have recently reported the synthesis of a pyridonate borane complex that reversibly activates dihydrogen under mild ...
NaturwissenschaftenMolekülchemie
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
Stabilization by Dispersion Donors in the Z Isomer of Non-Symmetric Azobenzene
The determination of the strength of London dispersion interactions between polarizable groups is connected with some ...
Natural SciencesMolecular Chemistry
Toward a Better Understanding of Dispersion Interactions in Organic Reactions
London Dispersion (LD)[1-3] interactions are noncovalent interactions that hold together nonpolar or weakly polar ...
Natural SciencesMolecular Chemistry
Ab-Initio Calculation of Fundamental Properties of Strained Heterostructures
Many opto-electronic devices, such as laser diodes, solar cells or semiconductor sensors, comprise of semiconductor ...
NaturwissenschaftenPhysik der kondensierten MaterieOptik, Quantenoptik und Physik der Atome, Moleküle und PlasmenIngenieurwissenschaftenMaterialwissenschaft
DFT Based Modeling of the Optical Properties of Dilute Bismides
For the modern communication and information technology semiconductors with improved optoelectronic properties are ...
NaturwissenschaftenPhysik der kondensierten MaterieOptik, Quantenoptik und Physik der Atome, Moleküle und PlasmenIngenieurwissenschaftenMaterialwissenschaft-
Multiscale Simulations Toward Predicting Temperature Dependent Properties of Magnetic Materials
Magnetic materials have been widely used in the modern society due to their intriguing functional properties. For ...
IngenieurwissenschaftenMaterialwissenschaft 
Redox Chemistry of Ternary Graphite Intercalation Compounds
Sodium-ion batteries (SIBs) are considered as alternatives to lithium-ion batteries (LIBs), showing a potential in ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
First-Principles Calculations on Stability of Absorber-Buffer Interface in CIGS-Based Thin Filmsolar Cells
In2S3 as alternative for CdS buffer layer in Cu(In, Ga) (S, Se)2 (CIGS)-base thin film solar cells has gained a lot of ...
Natural SciencesMolecular ChemistryEngineering SciencesMaterials Science-
Control of London Dispersion Forces in molecular chemistry
Introduction: Since attractive forces in molecular chemistry are often neglected in molecular chemistry we want to ...
NaturwissenschaftenMolekülchemie 
MnAs Nanocluster
Das Hauptaugenmerk unseres Forschungsprojektes ist die Simulation des Wachstums von Gold Atomen (Au) auf eine ...
NaturwissenschaftenChemische Festkörper- und OberflächenforschungOptik, Quantenoptik und Physik der Atome, Moleküle und Plasmen
