A5038896094- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Electrocatalysts for Energy Conversion
- Scientific Computing and Data Management
- Cloud Computing and Resource Management
- Metal complexes synthesis and properties
- Hydrogen Storage and Materials
- Catalytic Processes in Materials Science
- Advanced Photocatalysis Techniques
- Chemical Reactions and Isotopes
- Advanced oxidation water treatment
- Distributed and Parallel Computing Systems
- Metalloenzymes and iron-sulfur proteins
- Electron and X-Ray Spectroscopy Techniques
- Ferrocene Chemistry and Applications
- Surface Chemistry and Catalysis
- Metal-Catalyzed Oxygenation Mechanisms
- Advanced battery technologies research
- Molecular Spectroscopy and Structure
- Synthesis and Biological Evaluation
- Molecular Junctions and Nanostructures
- Atmospheric Ozone and Climate
- Porphyrin and Phthalocyanine Chemistry
- Mass Spectrometry Techniques and Applications
- Advanced Chemical Physics Studies
Helmholtz Institute Jena
2018-2023
Friedrich Schiller University Jena
2018-2023
Universität Ulm
2020
Max Planck Institute for Astronomy
2018
Abstract The installation of quantum chemistry software packages is commonly done manually and can be a time‐consuming complicated process. An update the underlying Linux system requires reinstallation in many cases quietly break installed on system. In this paper, we present an approach that allows for easy packages, which also independent operating updates. use Nix package manager building reproducible manner, reconstruction later reproduction scientific results. build recipes are provided...
Two different silicate/water ice mixtures representing laboratory analogues of interstellar and circumstellar icy grains were produced in the laboratory. For first time, optical constants, real imaginary parts complex refractive index, such experimentally determined mid-infrared spectral region at low temperatures. In addition, constants pure water silicates derived sets compared, namely, measured calculated from transmission spectra samples effective using mixing rules (effective medium...
Abstract The ONIOM method and many extensions to it provide capabilities treat challenging multiscale problems in catalysis material science. Our open‐source program Spicy is a flexible toolkit for fragment methods. includes generalization of multicenter‐ONIOM, higher‐order multipole embedding scheme, methods as useful our own n ‐layered integrated molecular orbital mechanics (ONIOM), which allow applying high accuracy calculations wider range systems. A calculation on the metallo‐protein...
Reactions of α,β-unsaturated aromatic thioketones 1 (thiochalcones) with Fe3 (CO)12 leading to η4 -1-thia-1,3-diene iron tricarbonyl complexes 2, [FeFe] hydrogenase mimics 3, and the thiopyrane adduct 4 are described. Obtained products have been characterized by X-ray crystallography computational methods. Completely regio- diastereoselective formation five-membered ring system in containing four stereogenic centers, can be explained an unprecedented, stepwise (3+2)-cycloaddition two...
The substitution behavior of the monodentate Cl ligand a series ruthenium(II) terpyridine complexes (terpyridine (tpy)=2,2':6',2''-terpyridine) has been investigated.
The selectivity of the photochlorination toluene was found to decrease under intensified conditions. This traced back formation a toluene–chlorine complex, that activates ring upon irradiation and causes chlorination.
The installation of quantum chemistry software packages is commonly done manually and can be a time-consuming complicated process. An update the underlying Linux system requires reinstallation in many cases quietly break installed on system. In this paper, we present an approach that allows for easy packages, which also independent operating updates. use Nix package manager building reproducible manner, reconstruction later reproduction scientific results. build recipes are provided readily...
Water oxidation catalysis on a series of ruthenium(II) terpyridine complexes shows correlation between catalytic performance and the extension their π bidentate ligand. Substitution Cl− ligand by H2O reveals increased stability Ru−Cl bond upon increasing π-system. Computational studies demonstrated how greater negatively influences O2 evolution despite reaction energy barriers water being identical among all complexes. More information can be found in Full Paper S. Gräfe, L. González, Rau,...