David Linke
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View article: LinkML: An Open Data Modeling Framework
LinkML: An Open Data Modeling Framework Open
Scientific research relies on well-structured, standardized data; however, much of it is stored in formats such as free-text lab notebooks, non-standardized spreadsheets, or data repositories. This lack of structure challenges interoperabi…
View article: Toward a Universal Czochralski Growth Model Leveraging Data‐Driven Techniques
Toward a Universal Czochralski Growth Model Leveraging Data‐Driven Techniques Open
The Czochralski (Cz) method is widely employed for growing crystalline semiconductors from low‐vapor‐pressure materials. Although furnace designs vary depending on the material, shared hot‐zone components, such as crucibles, supports, heat…
View article: The Role of Reducibility of PtGaO <i> <sub>x</sub> </i> ‐Based Catalysts for Efficient and Durable Propane Dehydrogenation
The Role of Reducibility of PtGaO <i> <sub>x</sub> </i> ‐Based Catalysts for Efficient and Durable Propane Dehydrogenation Open
Although PtGaO x ‐containing catalysts are active and selective in the non‐oxidative dehydrogenation of propane (PDH) to propylene, they suffer from rapid deactivation and, especially, inability to recover their initial performance in a se…
View article: Die Rolle der Reduzierbarkeit von PtGaO <i> <sub>x</sub> </i> ‐basierten Katalysatoren für effiziente und beständige Propan‐Dehydrierung
Die Rolle der Reduzierbarkeit von PtGaO <i> <sub>x</sub> </i> ‐basierten Katalysatoren für effiziente und beständige Propan‐Dehydrierung Open
Obwohl PtGaO x ‐haltige Katalysatoren bei der nicht‐oxidativen Dehydrierung von Propan (PDH) zu Propen aktiv und selektiv sind, leiden sie unter einer schnellen Deaktivierung und insbesondere unter der Unfähigkeit, ihre ursprüngliche Perfo…
View article: Revealing the Mechanism and Kinetics of Fe<sub>5</sub>C<sub>2</sub> Formation From Ferrous Oxalate under CO<sub>2</sub> Fischer‐Tropsch Conditions Using Time‐Resolved In Situ X‐Ray Absorption Spectroscopy
Revealing the Mechanism and Kinetics of Fe<sub>5</sub>C<sub>2</sub> Formation From Ferrous Oxalate under CO<sub>2</sub> Fischer‐Tropsch Conditions Using Time‐Resolved In Situ X‐Ray Absorption Spectroscopy Open
The fundamentals of in situ formation of iron carbides are required for the tailored design of Fe‐based catalysts for the efficient conversion of CO 2 to higher hydrocarbons. Herein, time‐resolved in situ X‐ray absorption spectroscopy has …
View article: Time-resolved and theoretical analysis of Mo-carbene transformations in metathesis of ethylene with 2-butene
Time-resolved and theoretical analysis of Mo-carbene transformations in metathesis of ethylene with 2-butene Open
Novel insights into formation and transformation of Mo-carbenes in metathesis of ethylene with 2-butene are provided. Mo-carbenes are involved in the metathesis cycle and can be converted into “inactive” complex formed with participation o…
View article: Development of Fe-Based Catalysts for Co2 Hydrogenation to Higher Hydrocarbons for Operating in Slurry Reactor
Development of Fe-Based Catalysts for Co2 Hydrogenation to Higher Hydrocarbons for Operating in Slurry Reactor Open
View article: Kinetics-Constrained Neural Ordinary Differential Equations: Artificial Neural Network Models tailored for Small Data to boost Kinetic Model Development
Kinetics-Constrained Neural Ordinary Differential Equations: Artificial Neural Network Models tailored for Small Data to boost Kinetic Model Development Open
Artificial neural networks (ANNs) are powerful tools for solving a wide range of tasks in fundamental and applied science. However, training and building reliable ANN models requires a lot of data which so far hinders their wider applicati…
View article: NFDI4Cat: Requirements Analysis
NFDI4Cat: Requirements Analysis Open
The national research data infrastructure (Nationale Forschungsdateninfrastruktur - NFDI) initiative by the German Research Foundation (DFG) develops and establishes research data infrastructures different disciplines by almost 30 consorti…
View article: NFDI4Cat: Requirements Analysis
NFDI4Cat: Requirements Analysis Open
The national research data infrastructure (Nationale Forschungsdateninfrastruktur - NFDI) initiative by the German Research Foundation (DFG) develops and establishes research data infrastructures different disciplines by almost 30 consorti…
View article: Voc4cat: Vocabulary guidelines for NFDI4Cat
Voc4cat: Vocabulary guidelines for NFDI4Cat Open
The Voc4Cat guidelines have been developed as a blueprint towards suggesting, adding, and editing content to the vocabularies developed throughout NFDI4Cat. The aim of Voc4Cat is to provide guidelines to guarantee consistency and coherence…
View article: Workshop on PIDs within NFDI
Workshop on PIDs within NFDI Open
In order to gain an overview of the current state of the discussion on PIDs and for the identification of use cases for the initiation phase of a PID service within the NFDI basic services, the working group Persistent Identifier of the Se…
View article: The linked data modeling language (LinkML): A framework for describing and integrating data
The linked data modeling language (LinkML): A framework for describing and integrating data Open
View article: Development of an Ontology for Biocatalysis
Development of an Ontology for Biocatalysis Open
Enzyme activity data for biocatalytic applications are currently often not annotated with standardized conditions and terms. This makes it extremely hard to retrieve, compare, and reuse enzymatic data. With advances in the fields of artifi…
View article: "Cookbooks, Guidance, and Best Practices" - Working Group Charter (NFDI section-metadata)
"Cookbooks, Guidance, and Best Practices" - Working Group Charter (NFDI section-metadata) Open
English summary: Researchers need guidance in discovering and applying standards, and tools for (meta)data, terminologies, and provenance addressing their specific needs. In the NFDI each consortium identifies, collects, and develops appro…
View article: Ontology Harmonization and Mapping - Working Group Charter (NFDI section-metadata)
Ontology Harmonization and Mapping - Working Group Charter (NFDI section-metadata) Open
This is the case statement of the NFDI section-metadata working group "Ontology Harmonization and Mapping".
View article: Data analysis of CO2 hydrogenation catalysts for hydrocarbon production
Data analysis of CO2 hydrogenation catalysts for hydrocarbon production Open
Literature data of CO2 hydrogenation catalysts for hydrocarbon production via Fischer-Tropsch synthesis (FTS) were extracted from literature, collected into a SQLite database, and analyzed using data science and machine learning techniques…
View article: Author Correction: In situ formation of ZnOx species for efficient propane dehydrogenation
Author Correction: In situ formation of ZnOx species for efficient propane dehydrogenation Open
View article: Data Analysis of Co2 Hydrogenation Catalysts for Hydrocarbon Production
Data Analysis of Co2 Hydrogenation Catalysts for Hydrocarbon Production Open
View article: 1,3-Thiazole-4-carbonitrile
1,3-Thiazole-4-carbonitrile Open
The title compound, C 4 H 2 N 2 S, is a 1,3-thiazole substituted in the 4-position by a nitrile group. In the crystal, C—H...N hydrogen bonds and aromatic π–π stacking interactions are observed.
View article: In situ formation of ZnOx species for efficient propane dehydrogenation
In situ formation of ZnOx species for efficient propane dehydrogenation Open
View article: NFDI for Catalysis-Related Sciences
NFDI for Catalysis-Related Sciences Open
Die Katalyse ist ein sehr komplexes und interdisziplinäres wissenschaftliches Gebiet, das die effiziente Herstellung einer Vielzahl von Produkten für verschiedene Branchen und in unterschiedlichen Produktionsgrößen ermöglicht. Somit ist di…
View article: A Unified Research Data Infrastructure for Catalysis Research – Challenges and Concepts
A Unified Research Data Infrastructure for Catalysis Research – Challenges and Concepts Open
Modern research methods produce large amounts of scientifically valuable data. Tools to process and analyze such data have advanced rapidly. Yet, access to large amounts of high‐quality data remains limited in many fields, including cataly…
View article: 5. Kapitel: Die urheberrechtliche Schutzfähigkeit von „KI“-generierten Erzeugnissen de lege lata
5. Kapitel: Die urheberrechtliche Schutzfähigkeit von „KI“-generierten Erzeugnissen de lege lata Open
View article: 18. Gemeinsames Kolloquium Konstruktionstechnik 2020: Nachhaltige Produktentwicklung: KT 2020
18. Gemeinsames Kolloquium Konstruktionstechnik 2020: Nachhaltige Produktentwicklung: KT 2020 Open
Seit Anfang des Jahres hat das Coronavirus innerhalb kürzester Zeit unser wirtschaftliches und öffentliches Leben in seinen Grundfesten erschüttert. Seitdem befinden wir uns in einem permanenten Krisenzustand, und Ereignisse wie unsere Tag…
View article: Catalytic non-oxidative propane dehydrogenation over promoted Cr-Zr-Ox: Effect of promoter on propene selectivity and stability
Catalytic non-oxidative propane dehydrogenation over promoted Cr-Zr-Ox: Effect of promoter on propene selectivity and stability Open
The effect of Cs-, Ca- and P-containing promoters for binary Cr-Zr-Ox on propene selectivity and catalyst stability with time-on-stream in the non-oxidative propane dehydrogenation was elucidated. Large improvements in this catalytic perfo…
View article: Control of coordinatively unsaturated Zr sites in ZrO2 for efficient C–H bond activation
Control of coordinatively unsaturated Zr sites in ZrO2 for efficient C–H bond activation Open
Due to the complexity of heterogeneous catalysts, identification of active sites and the ways for their experimental design are not inherently straightforward but important for tailored catalyst preparation. The present study reveals the a…