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Displaying 1 - 30 of 58
Arsenic Transport in Natural Porous Media
Arsenic (As) contamination of groundwater is a problem of enormous scale and affects the health of millions of people ...
NaturwissenschaftenWasserforschung
Investigation of Photochemical Pathways to Metal-Nitrene Compounds From Azide Precursors II
Azides are omnipresent in organic and inorganic chemical synthesis. They are readily introduced into molecules and allow ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Machine Learning Application in Automotive Catalysts
The computational resources of the Lichtenberg HPC were used in this project to train physics informed machine learning ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
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
Spectroscopic Properties and ORR Reaction Paths for FeNC Catalyst Models
With street traffic being a major contributor to carbon dioxide emission and global warming, alternatives to the ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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
Wigner Sampling of Mössbauer-Parameters
Mössbauer spectroscopy is a powerful tool for investigating iron in molecular and especially amorphous systems. Combined ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Ab Initio Calculations of the Redox Chemistry in Alkali-Oxygen Batteries
Alkali metal-oxygen batteries have a particularly high energy density and therefore concepts for rechargeable batteries ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
Ab-Initio Description of Phase Transitions in TiO2 and Ab-Initio Molecular Dynamics Simulations of Ultrafast Excited Graphene and Amorphous Carbon
The understanding of the interaction of ultrashort light pulses with solids and nanostructures is important for both ...
NaturwissenschaftenPhysik der kondensierten Materie-
Adaptive Numerical Wavelet Frame Methods for Elliptic and Parabolic Operator Equations, Inverse Problems, and Stochastic Evolution Equations
Many real-world phenomena are modelled by partial differential equations. Even in relatively low dimensions, the ...
NaturwissenschaftenMathematik 
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
Atmospheric Dynamics
Atmospheric gravity waves (GWs) are rather short in wavelength (1km – 100km in the horizontal, 100m – 10km in the ...
NaturwissenschaftenAtmosphären-, Meeres- und Klimaforschung-
Bidentate Lewis-Acid Catalysed Diels-Alder Reactions
Novel methods to access complex molecular structures open new avenues for applications in medical as well as material ...
NaturwissenschaftenMolekülchemie -
Comparing Importance of Webgraph Nodes via Random Walks
We planned to test a method for ranking nodes in a network (for example web pages in the internet) that is an ...
NaturwissenschaftenMathematik -
Computational Modeling of Photoswitches and Diels-Alder Reactions
The computational modeling of molecular transformations in organic chemistry, e.g. photo-inducible isomerizations of ...
NaturwissenschaftenMolekülchemie 
Cononsolvency in Aqueous Alcohols Solutions
Smart polymers respond to environmental factors such as change in temperature, pH, or solvent. An example is the ...
NaturwissenschaftenPhysikalische und Theoretische Chemie-
Density Functional Theory of Strongly Correlated Electrons: Exploiting the Links Between Ground-State Correlation Energy and Independent Fermion Entropy
The accurate many-particle description of systems exhibiting strong electronic correlations is one of the most ...
NaturwissenschaftenPhysik der kondensierten Materie -
Design and Synthesis of Arylphosphinidenes and Phosphirenes
It is well-known that the irradiation of aromatic azides, including phenyl azide, in solution and at cryogenic ...
NaturwissenschaftenMolekülchemiePhysikalische und Theoretische Chemie 
Determination of the Particle Loading of Drops in a Spray
Colloid suspension droplets are widely encountered in industrial processes, for instance fuels with dispersed, metallic ...
NaturwissenschaftenOptik, Quantenoptik und Physik der Atome, Moleküle und Plasmen
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
Electrical Conductivity and Relaxation via Colored Noise in a Hadronic Gas
Calculating transport properties such as the electrical conductivity of a strongly interacting hadron gas is a difficult ...
NaturwissenschaftenTeilchen, Kerne und Felder
Fast Circularisation of Rydberg Atoms
Circular Rydberg states refer to the valence electron of a highly excited atom in a circular orbit. Due to their very ...
NaturwissenschaftenOptik, Quantenoptik und Physik der Atome, Moleküle und Plasmen
Free-Stream Coherent Structures in the Asymptotic Suction Boundary Layer
The asymptotic suction boundary layer (ASBL) is a flow that develops over a flat bottom plate in the presence of suction ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik-
Fully Open-Shell Medium-Mass Nuclei and Electromagnetic Observables for Ab Initio Nuclear Structure I
The ab initio description of nuclear physics phenomena has progressed tremendously over the past years. In particular ...
NaturwissenschaftenTeilchen, Kerne und Felder -
Functionalization of Hydrocarbons Trough Novel HAT-Agents
Alkanes are attractive feedstock chemicals due to their natural occurrence and they offer access to a wide variety of ...
NaturwissenschaftenMolekülchemie -
Gas-Phase Sugar Formation Using Hydroxymethylene as the Reactive Formaldehyde Isomer
Carbohydrates “(CH2O)n” or sugars are the formal adducts of carbon (atoms) to water with a repeating unit that ...
NaturwissenschaftenMolekülchemie 
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
Global Optimization of Gadolinium Doped Tin Clusters
Gadolinium-doped tin clusters belong to an interesting class of nanoalloys. They combine the quasi-aromatically ...
NaturwissenschaftenMolekülchemie
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
Hadronic Non-Equilibrium Photon Production
The smallest constituents of matter and their properties are studied by means of relativistic heavy ion collisions ...
NaturwissenschaftenTeilchen, Kerne und Felder
