Tobias Schlöder
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View article: PAL – parallel active learning for machine-learned potentials
PAL – parallel active learning for machine-learned potentials Open
An automated, modular, and parallel active learning (PAL) library that integrates AL tasks and manages their execution and communication on shared- and distributed-memory systems using the Message Passing Interface (MPI).
View article: PAL -- Parallel active learning for machine-learned potentials
PAL -- Parallel active learning for machine-learned potentials Open
Constructing datasets representative of the target domain is essential for training effective machine learning models. Active learning (AL) is a promising method that iteratively extends training data to enhance model performance while min…
View article: SimStack: An Intuitive Workflow Framework
SimStack: An Intuitive Workflow Framework Open
Establishing a fundamental understanding of the nature of materials via computational simulation approaches requires knowledge from different areas, including physics, materials science, chemistry, mechanical engineering, mathematics, and …
View article: De Novo Calculation of the Charge Carrier Mobility in Amorphous Small Molecule Organic Semiconductors
De Novo Calculation of the Charge Carrier Mobility in Amorphous Small Molecule Organic Semiconductors Open
Organic semiconductors (OSC) are key components in applications such as organic photovoltaics, organic sensors, transistors and organic light emitting diodes (OLED). OSC devices, especially OLEDs, often consist of multiple layers comprisin…
View article: Fast Generation of Machine Learning-Based Force Fields for Adsorption Energies
Fast Generation of Machine Learning-Based Force Fields for Adsorption Energies Open
Adsorption and desorption of molecules are key processes in extraction and purification of biomolecules, engineering of drug carriers, and designing of surface-specific coatings. To understand the adsorption process on the atomic scale, st…
View article: Searching for Monomeric Nickel Tetrafluoride: Unravelling Infrared Matrix Isolation Spectra of Higher Nickel Fluorides
Searching for Monomeric Nickel Tetrafluoride: Unravelling Infrared Matrix Isolation Spectra of Higher Nickel Fluorides Open
Binary transition metal fluorides are textbook examples combining complex electronic features with most fundamental molecular structures. High‐valent nickel fluorides are among the strongest known fluorinating and oxidizing agents, but the…
View article: Searching for Monomeric Nickel Tetrafluoride: Unravelling Infrared Matrix Isolation Spectra of Higher Nickel Fluorides
Searching for Monomeric Nickel Tetrafluoride: Unravelling Infrared Matrix Isolation Spectra of Higher Nickel Fluorides Open
Binary transition metal fluorides are textbook examples combining complex electronic features with most fundamental molecular structures. High‐valent nickel fluorides are among the strongest known fluorinating and oxidizing agents, but the…
View article: Surface-controlled reversal of the selectivity of halogen bonds
Surface-controlled reversal of the selectivity of halogen bonds Open
View article: Origin of metallic conductance in a single-component molecular organic crystal
Origin of metallic conductance in a single-component molecular organic crystal Open
Since the discovery of the TTF-TCNQ charge transfer complex as the first metallic material composed of molecules, many other molecular metals were reported. It was however only recently that the first metal-free single-component organic me…
View article: Oxygen radical character in group 11 oxygen fluorides
Oxygen radical character in group 11 oxygen fluorides Open
Transition metal complexes bearing terminal oxido ligands are quite common, yet group 11 terminal oxo complexes remain elusive. Here we show that excited coinage metal atoms M (M = Au, Ag, Cu) react with OF 2 to form hypofluorites FOMF and…
View article: A combined quantum-chemical and matrix-isolation study on molecular manganese fluorides
A combined quantum-chemical and matrix-isolation study on molecular manganese fluorides Open
Molecular manganese fluorides were studied in solid neon, argon and fluorine using IR spectroscopy and quantum-chemical calculations at DFT and CCSD(T) levels.