Publications

2024

Li, M; Lanza, G; Fernandes, R; Moshammer, K

Knowledge generation on combustion chemistry through automated database processing Miscellaneous

Poster, 2024.

BibTeX

Rahrt, Rene; Hein-Janke, Björn; Amarasinghe, Kosala N.; Shafique, Muhammad; Feldt, Milica; Guo, Luxuan; Harvey, Jeremy N.; Pollice, Robert; Koszinowski*, Konrad; Mata*, Ricardo A.

The Fe-MAN Challenge: Ferrates–Microkinetic Assessment of Numerical Quantum Chemistry Journal Article

In: The Journal of Physical Chemistry A, vol. 128, iss. 23, pp. 4663-4673, 2024.

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Parks, Nicole A.; Fischer, Tillmann G.; Blankenburg, Claudia; Scalfani, Vincent F.; McEwen, Leah R.; Herres-Pawlis, Sonja; Neumann, Steffen

The current landscape of author guidelines in chemistry through the lens of research data sharing Journal Article

In: RWTH Aachen University, secondary publications, postprint, 2024.

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Strömert, Philip; Hunold, Johannes; Chalk, Stuart; McEwen, Leah; Koepler, Oliver

Guidance on how to use the IUPAC Gold Book as a canonical source for textual definitions in chemical ontologies Online

2024, visited: 16.04.2024.

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Ortmeyer, Jochen; Hausen, Daniela; Herres-Pawlis, Sonja

Wo befinden wir uns in der digitalen Transformation wirklich? Journal Article

In: Nachrichten aus der Chemie, vol. 72, iss. 4, pp. 15-17, 2024.

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Vera Köster, John Jolliffe

The Chemistry Workflow of the Future Journal Article

In: ChemistryViews, 2024.

Abstract | Links | BibTeX

2023

Rauh, David; Blankenburg, Claudia; Fischer, Tillmann G.; Jung, Nicole; Kuhn, Stefan; Schatzschneider, Ulrich; Schulze, Tobias; Neumann, Steffen

Data format standards in analytical chemistry Journal Article

In: KITopen, secondary publications, postprint, 2023.

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Fink, Fabian; Hoffmann, Alexander; Herres-Pawlis, Sonja

Results of a Three-Year Survey on the Implementation of Research Data Management and the Electronic Laboratory Notebook (ELN) Chemotion in an Advanced Inorganic Lab Course Journal Article

In: Journal of Chemical Education, 2023.

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Strömert, Philip; Limbachia, Vatsal; Oladazimi, Pooya; Hunold, Johannes; Koepler, Oliver

Towards a Versatile Terminology Service for Empowering FAIR Research Data: Enabling Ontology Discovery, Design, Curation, and Utilization Across Scientific Communities Journal Article

In: Knowledge Graphs: Semantics, Machine Learning, and Languages, vol. Volume 56, pp. 53 - 69, 2023.

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Lanza, G; Strömert, P; Hunold, J; Stosch, R; Fischer, TG; Bonatto Minella, C

NFDI4Chem: On the path to reusable research data in chemistry Miscellaneous

Poster, 2023, (Book of abstracts, Posters / part 2, 94.).

BibTeX

Parks, Nicole A.; Fischer, Tillmann G.; Blankenburg, Claudia; Scalfani, Vincent F.; McEwen, Leah R.; Herres-Pawlis, Sonja; Neumann, Steffen

Dataset: The current landscape of author guidelines in chemistry through the lens of research data sharing Journal Article

In: RADAR4Chem, 2023.

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Parks, Nicole A.; Fischer, Tillmann G.; Blankenburg, Claudia; Scalfani, Vincent F.; McEwen, Leah R.; Herres-Pawlis, Sonja; Neumann, Steffen

The current landscape of author guidelines in chemistry through the lens of research data sharing Journal Article

In: Pure and Applied Chemistry, 2023.

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Steinbeck, Christoph; Koepler, Oliver; Herres-Pawlis, Sonja; Bach, Felix; Jung, Nicole; Razum, Matthias; Liermann, Johannes C.; Neumann, Steffen

NFDI4Chem—A Research Data Network for International Chemistry Journal Article

In: Chemistry International, vol. 45, iss. 1, pp. 8-13, 2023.

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2022

Herres-Pawlis, Sonja; Bach, Felix; Bruno, Ian J.; Chalk, Stuart J.; Jung, Nicole; Liermann, Johannes C.; McEwen, Leah R.; Neumann, Steffen; Steinbeck, Christoph; Razum, Matthias; Koepler, Oliver

Minimum Information Standards in Chemistry: A Call for Better Research Data Management Practices Journal Article

In: Angew. Chem. & Angew. Chem. Int. Ed., vol. 61, iss. 51, no. e202203038, 2022.

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Herres-Pawlis, Sonja; Bach, Felix; Bruno, Ian J.; Chalk, Stuart J.; Jung, Nicole; Liermann, Johannes C.; McEwen, Leah R.; Neumann, Steffen; Steinbeck, Christoph; Razum, Matthias; Koepler, Oliver

Mindestinformationsstandards in der Chemie: Ein Appell zum besseren Umgang mit Forschungsdaten Journal Article

In: Angewandte Chemie, vol. 134, iss. 51, pp. e202203038, 2022.

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Krenn, Mario; Ai, Qianxiang; Barthel, Senja; Carson, Nessa; Frei, Angelo; Frey, Nathan C.; Friederich, Pascal; Gaudin, Théophile; Gayle, Alberto Alexander; Jablonka, Kevin Maik; Lameiro, Rafael F.; Lemm, Dominik; Lo, Alston; Moosavi, Seyed Mohamad; Nápoles-Duarte, José Manuel; Nigam, AkshatKumar; Pollice, Robert; Rajan, Kohulan; Schatzschneider, Ulrich; Schwaller, Philippe; Skreta, Marta; Smit, Berend; Strieth-Kalthoff, Felix; Sun, Chong; Tom, Gary; von Rudorff, Guido Falk; Wang, Andrew; White, Andrew D.; Young, Adamo; Yu, Rose; Aspuru-Guzik, Alán

SELFIES and the future of molecular string representations Journal Article

In: Science Direct, vol. 3, iss. 10, pp. 100588, 2022, ISSN: 2666-3899.

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Ortmeyer, Jochen; Jolliffe, John D.

Treatment of research data Journal Article

In: Nachrichten aus der Chemie, vol. 70, iss. 10, pp. 16-17, 2022.

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Brammer, Jan C.; Blanke, Gerd; Kellner, Claudia; Hoffmann, Alexander; Herres-Pawlis, Sonja; Schatzschneider, Ulrich

TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson Journal Article

In: Journal of Cheminformatics, vol. 14, no. 66, 2022.

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Rauh, David; Blankenburg, Claudia; Fischer, Tillmann G.; Jung, Nicole; Kuhn, Stefan; Schatzschneider, Ulrich; Schulze, Tobias; Neumann, Steffen

Data format standards in analytical chemistry Journal Article

In: Pure and Applied Chemistry, 2022.

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Fink, Fabian; Hüppe, Henrika M.; Jung, Dr. Nicole; Hoffmann, Dr. Alexander; Herres-Pawlis, Prof.  Dr. Sonja

Sharing is Caring: Guidelines for Sharing in the Electronic Laboratory Notebook (ELN) Chemotion as applied by a Synthesis-oriented Working Group Journal Article

In: Chemistry-Methods, no. e202200026, 2022.

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Strömert, Philip; Hunold, Johannes; Castro, André; Neumann, Steffen; Koepler, Oliver

Ontologies4Chem: the landscape of ontologies in chemistry Journal Article

In: Pure and Applied Chemistry, 2022.

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2021

Herres-Pawlis, Sonja; Liermann, Johannes

Leitartikel: Den Datenschatz endlich heben Journal Article

In: Nachrichten aus der Chemie, vol. 69, no. 10, pp. 3, 2021.

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Ortmeyer, Jochen; Schön, Florian; Herres-Pawlis, Sonja; Jung, Nicole; Bach, Felix; Liermann, Johannes; Neumann, Steffen; Popp, Christian; Razum, Matthias; Koepler, Oliver; Steinbeck, Christoph

NFDI4Chem – Fachkonsortium für die Chemie Journal Article

In: Bausteine Forschungsdatenmanagement, vol. 2, pp. 34-45, 2021.

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Jung, Nicole; Neumann, Steffen; Koepler, Oliver; Bach, Felix; Popp, Christian; Herres-Pawlis, Sonja; Liermann, Johannes; Razum, Matthias; Steinbeck, Christoph

NFDI4Chem – Infrastruktur für den digitalen Wandel in der Chemischen Forschung Journal Article

In: Bunsen-Magazin, 2021.

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2020

Koepler, Oliver; Liermann, Johannes; Schön, Florian; Herres-Pawlis, Sonja

Forschungsdatenmanagement - Zeit für den Abschied vom analogen Laborbuch Journal Article

In: Nachrichten aus der Chemie, vol. 68, no. 12, pp. 20-23, 2020.

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Herres-Pawlis, Sonja; Liermann, Johannes C.; Koepler, Oliver

Research Data in Chemistry ‐ Results of the first NFDI4Chem Community Survey Journal Article

In: Zeitschrift für anorganische und allgemeine Chemie, 2020.

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Steinbeck, Christoph; Koepler, Oliver; Bach, Felix; Herres-Pawlis, Sonja; Jung, Nicole; Liermann, Johannes C; Neumann, Steffen; Razum, Matthias; Baldauf, Carsten; Biedermann, Frank; Bocklitz, Thomas W; Boehm, Franziska; Broda, Frank; Czodrowski, Paul; Engel, Thomas; Hicks, Martin G; Kast, Stefan M; Kettner, Carsten; Koch, Wolfram; Lanza, Giacomo; Link, Andreas; Mata, Ricardo A; Nagel, Wolfgang E; Porzel, Andrea; Schlörer, Nils; Schulze, Tobias; Weinig, Hans-Georg; Wenzel, Wolfgang; Wessjohann, Ludger A; Wulle, Stefan

NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany Journal Article

In: RIO Journal, 2020.

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Bierwirth, Maik; Glöckner, Frank Oliver; Grimm, Christian; Schimmler, Sonja; Boehm, Franziska; Busse, Christian; Degkwitz, Andreas; Koepler, Oliver; Neuroth, Heike

Leipzig-Berlin-Erklärung zu NFDI- Querschnittsthemen der Infrastrukturentwicklung Miscellaneous

2020.

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2019

Glöckner, Frank Oliver; Diepenbroek, Michael; Felden, Janine; Overmann, Jörg; Bonn, Aletta; Gemeinholzer, Birgit; Güntsch, Anton; König-Ries, Birgitta; Seeger, Bernhard; Pollex-Krüger, Annette; Fluck, Juliane; Pigeot, Iris; Toralf, Kirsten; Mühlhaus, Timo; Wolf, Christof; Heinrich, Uwe; Steinbeck, Christoph; Koepler, Oliver; Stegle, Oliver; Weimann, Joachim; Schörner-Sadenius, Thomas; Gutt, Christian; Stahl, Florian; Wagemann, Kurt; Schrade, Torsten; Schmitt, Robert; Eberl, Chris; Gauterin, Frank; Schultz, Martin; Bernard, Lars

Berlin Declaration on NFDI Cross-Cutting Topics Miscellaneous

2019.

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Herres-Pawlis, Sonja; Koepler, Oliver; Steinbeck, Christoph

Chemistry Consortium NFDI4Chem - Poster 1st NFDI Conference Miscellaneous

2019.

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Herres‐Pawlis, Sonja; Koepler, Oliver; Steinbeck, Christoph

NFDI4Chem: Shaping a Digital and Cultural Change in Chemistry Journal Article

In: vol. 131, no. 32, pp. 10880–10882, 2019.

BibTeX

2018

Koepler, Oliver; Jung, Nicole; Kraft, Angelina; Neumann, Janna

Thesenpapier Nationale Forschungsdateninfrastruktur für die Chemie (NFDI4Chem) Miscellaneous

2018.

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Koepler, Oliver

Forschungsdaten besser managen Journal Article

In: Nachr. Chem., vol. 66, no. 11, pp. 1031–1031, 2018.

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