Publications
2025
Herres-Pawlis, Sonja; Parks, Nicole Andrea; Kröckert, Konstantin W.; Claßen, Fabian; Richtering, Walter; Müller, Matthias
Data-Producing Methods in CRC 985: Recommendations for Research Data Management in Large Interdisciplinary Projects Journal Article
In: iss. inggrid.org, 2025.
@article{nokey,
title = {Data-Producing Methods in CRC 985: Recommendations for Research Data Management in Large Interdisciplinary Projects},
author = {Sonja Herres-Pawlis and Nicole Andrea Parks and Konstantin W. Kröckert and Fabian Claßen and Walter Richtering and Matthias Müller},
url = {https://doi.org/10.48694/inggrid.4267},
doi = {10.48694/inggrid.4267},
year = {2025},
date = {2025-05-16},
urldate = {2025-05-16},
issue = {inggrid.org},
keywords = {},
pubstate = {published},
tppubtype = {article}
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Mustafa, Fatima; Lynch, Iseult; Theunis, Jan; Elapavalore, Anjana; Taha, Hiba Mohammed; Frey, Jeremy; Bach, Felix; Minella, Christian Bonatto; McEwen, Leah
Reusing Chemical Data Across Disciplines: Initiatives and Common Challenges Journal Article
In: Chemistry International, vol. 47, no. 2, pp. 12–16, 2025.
@article{MustafaLynchTheunisElapavaloreTahaFreyBachMinellaMcEwen+2025+12+16,
title = {Reusing Chemical Data Across Disciplines: Initiatives and Common Challenges},
author = {Fatima Mustafa and Iseult Lynch and Jan Theunis and Anjana Elapavalore and Hiba Mohammed Taha and Jeremy Frey and Felix Bach and Christian Bonatto Minella and Leah McEwen},
url = {https://doi.org/10.1515/ci-2025-0203},
doi = {doi:10.1515/ci-2025-0203},
year = {2025},
date = {2025-04-21},
urldate = {2025-01-01},
journal = {Chemistry International},
volume = {47},
number = {2},
pages = {12–16},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Hartmann, Thomas
Rechtliche Herausforderungen des FDM: Die wichtigsten Erkenntnisse mit Empfehlungen aus 5 Jahre NFDI4Chem Presentation
01.04.2025.
@misc{hartmann_2025_15283839,
title = {Rechtliche Herausforderungen des FDM: Die wichtigsten Erkenntnisse mit Empfehlungen aus 5 Jahre NFDI4Chem},
author = {Thomas Hartmann},
url = {https://doi.org/10.5281/zenodo.15283839},
doi = {10.5281/zenodo.15283839},
year = {2025},
date = {2025-04-01},
urldate = {2025-04-01},
publisher = {Zenodo},
keywords = {},
pubstate = {published},
tppubtype = {presentation}
}
2024
Bender, Theo
Erfahrungsbericht: Laborjournal digital Journal Article
In: Nachrichten aus der Chemie, vol. 72, no. 12, pp. 20-22, 2024.
@article{https://doi.org/10.1002/nadc.20244144510,
title = {Erfahrungsbericht: Laborjournal digital},
author = {Theo Bender},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/nadc.20244144510},
doi = {https://doi.org/10.1002/nadc.20244144510},
year = {2024},
date = {2024-12-01},
urldate = {2024-12-01},
journal = {Nachrichten aus der Chemie},
volume = {72},
number = {12},
pages = {20-22},
abstract = {AbstractUm die Zettelwirtschaft einzudämmen, hat die Universität Würzburg ein elektronisches Laborjournal für die ganze Hochschule eingeführt. Wie das gelungen ist und was das bringt, erzählen ein Masterstudent, ein Professor und zwei IT-Kräfte der Universität.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Bender, Theo; Jolliffe, John D.; Muganda, Willis; Popp, Christian; Ortmeyer, Jochen; Weinig, Hans-Georg; Herres-Pawlis, Sonja; Liermann, Johannes
FDM in die Community bringen: Strategische Kommunikation der NFDI4Chem-Initiative Journal Article
In: Bausteine Forschungsdatenmanagement, no. 2, pp. 1–10, 2024.
@article{Bender_Jolliffe_Muganda_Popp_Ortmeyer_Weinig_Herres-Pawlis_Liermann_2024,
title = {FDM in die Community bringen: Strategische Kommunikation der NFDI4Chem-Initiative},
author = {Theo Bender and John D. Jolliffe and Willis Muganda and Christian Popp and Jochen Ortmeyer and Hans-Georg Weinig and Sonja Herres-Pawlis and Johannes Liermann},
url = {https://bausteine-fdm.de/article/view/8701},
doi = {10.17192/bfdm.2024.2.8701},
year = {2024},
date = {2024-10-19},
journal = {Bausteine Forschungsdatenmanagement},
number = {2},
pages = {1–10},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Brazil, Rachel; Liermann, Johannes C
Will open science change chemistry? Journal Article
In: ChemistryWorld, iss. 02.09.2024, 2024.
@article{nokey,
title = {Will open science change chemistry?},
author = {Rachel Brazil and Johannes C Liermann},
url = {https://www.chemistryworld.com/careers/will-open-science-change-chemistry/4020023.article},
year = {2024},
date = {2024-09-02},
journal = {ChemistryWorld},
issue = {02.09.2024},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Li, M; Lanza, G; Fernandes, R; Moshammer, K
Knowledge generation on combustion chemistry through automated database processing Miscellaneous
Poster, 2024.
@misc{nokey,
title = { Knowledge generation on combustion chemistry through automated database processing},
author = {Li, M and Lanza, G and Fernandes, R and Moshammer, K
},
editor = {27th International Symposium on Gas Kinetics and Related Phenomena, 14.-17.07.2024, Leeds.},
year = {2024},
date = {2024-07-14},
urldate = {2024-07-14},
howpublished = {Poster},
keywords = {},
pubstate = {published},
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Eberl, Franziska; Schneide, Christiane; Jansen, Lukas; Miller, Bernhard; Amelung, Lisa; Coors, Victoria; Danabalan, Renita; Demandt, Évariste; Ebert, Barbara; Engel, Judith; Eufinger, Jan; Espinoza, Sara; Ferenz, Stephan; Fritzsche, Franziska; Goedicke, Michael; Götz, Barbara; Hege, Cordula; Hennig, Christine; Hofmann, Adina; Hofmann, Carsten; Jünemann, Sebastian; Jutz, Regina; Krieger, Ulrich; Lauke, Corinna; Rodrigues, Cristina M.; Meister, Maria; Pittroff, Sarah; Schatlowski, Nicole; Schleuß, Alina; Schmidt, Christian; Schwarz, Annett; Schwetje, Thorsten; Seegert, Jörg; Steinhart, Feray; Trippel, Thorsten; Zinke, Wolf
Collaborative work in NFDI Miscellaneous
2024.
@misc{eberl_2024_12819087,
title = {Collaborative work in NFDI},
author = {Franziska Eberl and Christiane Schneide and Lukas Jansen and Bernhard Miller and Lisa Amelung and Victoria Coors and Renita Danabalan and Évariste Demandt and Barbara Ebert and Judith Engel and Jan Eufinger and Sara Espinoza and Stephan Ferenz and Franziska Fritzsche and Michael Goedicke and Barbara Götz and Cordula Hege and Christine Hennig and Adina Hofmann and Carsten Hofmann and Sebastian Jünemann and Regina Jutz and Ulrich Krieger and Corinna Lauke and Cristina M. Rodrigues and Maria Meister and Sarah Pittroff and Nicole Schatlowski and Alina Schleuß and Christian Schmidt and Annett Schwarz and Thorsten Schwetje and Jörg Seegert and Feray Steinhart and Thorsten Trippel and Wolf Zinke},
url = {https://doi.org/10.5281/zenodo.12819087},
doi = {10.5281/zenodo.12819087},
year = {2024},
date = {2024-07-01},
publisher = {Zenodo},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
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.
@article{ofChemistry2024,
title = {The Fe-MAN Challenge: Ferrates–Microkinetic Assessment of Numerical Quantum Chemistry},
author = {Rene Rahrt and Björn Hein-Janke and Kosala N. Amarasinghe and Muhammad Shafique and Milica Feldt and Luxuan Guo and Jeremy N. Harvey and Robert Pollice and Konrad Koszinowski* and Ricardo A. Mata*},
doi = {https://doi.org/10.1021/acs.jpca.4c01361},
year = {2024},
date = {2024-06-04},
urldate = {2024-06-04},
journal = {The Journal of Physical Chemistry A},
volume = {128},
issue = {23},
pages = {4663-4673},
keywords = {},
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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.
@article{nokey,
title = {The current landscape of author guidelines in chemistry through the lens of research data sharing},
author = {Nicole A. Parks and Tillmann G. Fischer and Claudia Blankenburg and Vincent F. Scalfani and
Leah R. McEwen and Sonja Herres-Pawlis and Steffen Neumann},
doi = {10.18154/rwth-2023-02772},
year = {2024},
date = {2024-05-14},
urldate = {2024-05-14},
journal = {RWTH Aachen University, secondary publications, postprint},
keywords = {},
pubstate = {published},
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Andres, Ann-Christin; Hausen, Daniela Adele; Ortmeyer, Jochen; Herres-Pawlis, Sonja
Road to a Chemistry-Specific Data Management Plan Journal Article
In: Data Science Journal, vol. 23, iss. 21, pp. 1-10, 2024.
@article{Andres2024,
title = {Road to a Chemistry-Specific Data Management Plan},
author = {Ann-Christin Andres and Daniela Adele Hausen and Jochen Ortmeyer and Sonja Herres-Pawlis},
url = {https://doi.org/10.5334/dsj-2024-021},
doi = {10.5334/dsj-2024-021},
year = {2024},
date = {2024-04-22},
urldate = {2024-04-22},
journal = {Data Science Journal},
volume = {23},
issue = {21},
pages = {1-10},
keywords = {},
pubstate = {published},
tppubtype = {article}
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Strömert, Philip; Hunold, Johannes; Chalk, Stuart; McEwen, Leah; Koepler, Oliver
2024, visited: 16.04.2024.
@online{nokey,
title = {Guidance on how to use the IUPAC Gold Book as a canonical source for textual definitions in chemical ontologies},
author = {Philip Strömert and Johannes Hunold and Stuart Chalk and Leah McEwen and Oliver Koepler},
doi = {doi:10.26434/chemrxiv-2024-fvzpq},
year = {2024},
date = {2024-04-16},
urldate = {2024-04-16},
journal = {ChemRxiv},
issue = {ChemRxiv},
howpublished = {Preprint},
keywords = {},
pubstate = {published},
tppubtype = {online}
}
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.
@article{Ortmeyer2024,
title = {Wo befinden wir uns in der digitalen Transformation wirklich?},
author = {Jochen Ortmeyer and Daniela Hausen and Sonja Herres-Pawlis},
url = {https://doi.org/10.1002/nadc.20244142251},
doi = {10.1002/nadc.20244142251},
year = {2024},
date = {2024-03-29},
urldate = {2024-03-29},
journal = {Nachrichten aus der Chemie},
volume = {72},
issue = {4},
pages = {15-17},
keywords = {},
pubstate = {published},
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Vera Köster, John Jolliffe
The Chemistry Workflow of the Future Journal Article
In: ChemistryViews, 2024.
@article{nokey,
title = {The Chemistry Workflow of the Future},
author = {Vera Köster, John Jolliffe},
url = {https://www.chemistryviews.org/the-chemistry-workflow-of-the-future/},
doi = {10.1002/chemv.202400004},
year = {2024},
date = {2024-02-06},
urldate = {2024-02-06},
journal = {ChemistryViews},
abstract = {Dr. John Jolliffe is Project Manager for NFDI4Chem at the Johannes Gutenberg University in Mainz, Germany. In this interview with Dr. Vera Koester for ChemistryViews, he discusses effective research data management for chemists, the advantages of electronic lab notebooks, their impact on scientific progress, and the fears scientists may have.},
keywords = {},
pubstate = {published},
tppubtype = {article}
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Neumann, Steffen; Andres, Ann-Christin; Bach, Felix; Bender, Theo; Minella, Christian Bonatto; Eberl, Franziska; G. Fischer, Tillmann; Golub, Benjamin; S. Harivyasi, Shashank; Herres-Pawlis, Sonja; Huang, Pei-Chi; Hunold, Johannes; D. Jollife, John; Jung, Nicole; C. Liermann, Johannes; Chandrasekhar Nainala, Venkata; Razum, Matthias; Koepler, Oliver; Steinbeck, Christoph
Interim Report NFDI4Chem 2023 Journal Article
In: Research Ideas and Outcomes, vol. 10, pp. e124977, 2024.
@article{10.3897/rio.10.e124977,
title = {Interim Report NFDI4Chem 2023},
author = {Steffen Neumann and Ann-Christin Andres and Felix Bach and Theo Bender and Christian Bonatto Minella and Franziska Eberl and Tillmann G. Fischer and Benjamin Golub and Shashank S. Harivyasi and Sonja Herres-Pawlis and Pei-Chi Huang and Johannes Hunold and John D. Jollife and Nicole Jung and Johannes C. Liermann and Venkata Chandrasekhar Nainala and Matthias Razum and Oliver Koepler and Christoph Steinbeck},
url = {https://doi.org/10.3897/rio.10.e124977},
doi = {10.3897/rio.10.e124977},
year = {2024},
date = {2024-01-01},
journal = {Research Ideas and Outcomes},
volume = {10},
pages = {e124977},
publisher = {Pensoft Publishers},
abstract = {The progress of the DFG-funded NFDI4Chem consortium (NFDI 4/1 - project number 441958208) in data management in chemistry is outlined in our latest report, highlighting the steps we have taken to integrate a data-centric approach within the chemistry community. This interim report offers a comprehensive overview of our data management activities, covering the reporting period from October 2020 to August 2023.The shift to digital tools in research documentation is driven by our work with Electronic Laboratory Notebooks (ELNs), such as Chemotion ELN, offering systematic data storage for easy retrieval and sharing. Additionally, we focus on developing repositories, such as Chemotion repository and RADAR4Chem, which fulfil the needs for the storage of chemical data. The NFDI4Chem Search Service ensures easy data access from our repositories. Our efforts extend to community engagement through conference visits and online presence, aimed at creating awareness for (digital) research data management and connecting to chemistry students and researchers. Our training programs have reached over 600 participants to date. Initiatives like the FAIR4Chem award and the Chemistry Data Days promote cultural change towards FAIR data. Our Editors4Chem initiative collaborates with publishers for standardised data management and the Ontologies4Chem workshops organised by our consortium promote the ontology development in the field.Apart from the consortium's engagement for chemists, NFDI4Chem members played key roles in the development of the NFDI as a whole. Being actively involved in the sections and task forces, NFDI4Chem promotes collaborative solutions across NFDI consortia.},
keywords = {},
pubstate = {published},
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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.
@article{Rauh2023,
title = {Data format standards in analytical chemistry},
author = {David Rauh and Claudia Blankenburg and Tillmann G. Fischer and Nicole Jung and Stefan Kuhn and Ulrich Schatzschneider and Tobias Schulze and Steffen Neumann},
doi = {10.5445/IR/1000150893},
year = {2023},
date = {2023-11-15},
urldate = {2023-11-15},
journal = {KITopen, secondary publications, postprint},
keywords = {},
pubstate = {published},
tppubtype = {article}
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Fink, Fabian; Hoffmann, Alexander; Herres-Pawlis, Sonja
In: Journal of Chemical Education, 2023.
@article{nokey,
title = {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},
author = {Fabian Fink and Alexander Hoffmann and Sonja Herres-Pawlis},
doi = {https://doi.org/10.1021/acs.jchemed.3c00380},
year = {2023},
date = {2023-10-12},
urldate = {2023-10-12},
journal = {Journal of Chemical Education},
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pubstate = {published},
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Strömert, Philip; Limbachia, Vatsal; Oladazimi, Pooya; Hunold, Johannes; Koepler, Oliver
In: Knowledge Graphs: Semantics, Machine Learning, and Languages, vol. Volume 56, pp. 53 - 69, 2023.
@article{nokey,
title = {Towards a Versatile Terminology Service for Empowering FAIR Research Data: Enabling Ontology Discovery, Design, Curation, and Utilization Across Scientific Communities},
author = {Philip Strömert and Vatsal Limbachia and Pooya Oladazimi and Johannes Hunold and Oliver Koepler},
url = {https://ebooks.iospress.nl/doi/10.3233/SSW230005},
doi = {10.3233/SSW230005},
year = {2023},
date = {2023-09-22},
urldate = {2023-09-22},
journal = {Knowledge Graphs: Semantics, Machine Learning, and Languages},
volume = {Volume 56},
pages = {53 - 69},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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.).
@misc{nokey,
title = {NFDI4Chem: On the path to reusable research data in chemistry},
author = {Lanza, G and Strömert, P and Hunold, J and Stosch, R and Fischer, TG and Bonatto Minella, C
},
editor = {Bunsen-Tagung 2023 – Physical Chemistry of the Energy Transition, 05.-07.06.2023, Berlin},
year = {2023},
date = {2023-06-05},
urldate = {2023-06-05},
howpublished = {Poster},
note = {Book of abstracts, Posters / part 2, 94.},
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pubstate = {published},
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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 Miscellaneous
2023.
@misc{nokey,
title = {Dataset: The current landscape of author guidelines in chemistry through the lens of research data sharing},
author = {Nicole A. Parks and Tillmann G. Fischer and Claudia Blankenburg and Vincent F. Scalfani and
Leah R. McEwen and Sonja Herres-Pawlis and Steffen Neumann},
url = {https://doi.org/10.22000/702},
doi = {10.22000/702},
year = {2023},
date = {2023-02-27},
urldate = {2023-02-27},
journal = {RADAR4Chem},
keywords = {},
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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.
@article{nokey,
title = {The current landscape of author guidelines in chemistry through the lens of research data sharing},
author = {Nicole A. Parks and Tillmann G. Fischer and Claudia Blankenburg and Vincent F. Scalfani and
Leah R. McEwen and Sonja Herres-Pawlis and Steffen Neumann},
doi = {10.1515/pac-2022-1001},
year = {2023},
date = {2023-02-24},
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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.
@article{nokeyc,
title = {NFDI4Chem—A Research Data Network for International Chemistry},
author = {Christoph Steinbeck and Oliver Koepler and Sonja Herres-Pawlis and Felix Bach and Nicole Jung and Matthias Razum and Johannes C. Liermann and Steffen Neumann},
url = {https://doi.org/10.1515/ci-2023-0103},
doi = {10.1515/ci-2023-0103},
year = {2023},
date = {2023-01-19},
urldate = {2023-01-19},
journal = {Chemistry International},
volume = {45},
issue = {1},
pages = {8-13},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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.
@article{Herres-Pawlis2022,
title = {Minimum Information Standards in Chemistry: A Call for Better Research Data Management Practices},
author = {Sonja Herres-Pawlis and Felix Bach and Ian J. Bruno and Stuart J. Chalk and Nicole Jung and Johannes C. Liermann and Leah R. McEwen and Steffen Neumann and Christoph Steinbeck and Matthias Razum and Oliver Koepler},
url = { https://doi.org/10.1002/anie.202203038},
doi = {10.1002/anie.202203038},
year = {2022},
date = {2022-11-08},
urldate = {2022-11-08},
journal = {Angew. Chem. & Angew. Chem. Int. Ed.},
volume = {61},
number = {e202203038},
issue = {51},
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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.
@article{nokey,
title = {Mindestinformationsstandards in der Chemie: Ein Appell zum besseren Umgang mit Forschungsdaten},
author = {Sonja Herres-Pawlis and Felix Bach and Ian J. Bruno and Stuart J. Chalk and Nicole Jung and Johannes C. Liermann and Leah R. McEwen and Steffen Neumann and Christoph Steinbeck and Matthias Razum and Oliver Koepler},
url = { https://doi.org/10.1002/ange.202203038},
doi = {10.1002/ange.202203038},
year = {2022},
date = {2022-11-08},
urldate = {2022-11-08},
journal = {Angewandte Chemie},
volume = {134},
issue = {51},
pages = {e202203038},
keywords = {},
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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.
@article{KRENN2022100588,
title = {SELFIES and the future of molecular string representations},
author = {Mario Krenn and Qianxiang Ai and Senja Barthel and Nessa Carson and Angelo Frei and Nathan C. Frey and Pascal Friederich and Théophile Gaudin and Alberto Alexander Gayle and Kevin Maik Jablonka and Rafael F. Lameiro and Dominik Lemm and Alston Lo and Seyed Mohamad Moosavi and José Manuel Nápoles-Duarte and AkshatKumar Nigam and Robert Pollice and Kohulan Rajan and Ulrich Schatzschneider and Philippe Schwaller and Marta Skreta and Berend Smit and Felix Strieth-Kalthoff and Chong Sun and Gary Tom and Guido {Falk von Rudorff} and Andrew Wang and Andrew D. White and Adamo Young and Rose Yu and Alán Aspuru-Guzik},
url = {https://www.sciencedirect.com/science/article/pii/S2666389922002069},
doi = {10.1016/j.patter.2022.100588},
issn = {2666-3899},
year = {2022},
date = {2022-10-14},
urldate = {2022-10-14},
journal = {Science Direct},
volume = {3},
issue = {10},
pages = {100588},
keywords = {},
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tppubtype = {article}
}
Ortmeyer, Jochen; Jolliffe, John D.
Treatment of research data Journal Article
In: Nachrichten aus der Chemie, vol. 70, iss. 10, pp. 16-17, 2022.
@article{Ortmeyer2022,
title = {Treatment of research data},
author = {Jochen Ortmeyer and John D. Jolliffe},
url = { https://doi.org/10.1002/nadc.20224131398},
doi = {10.1002/nadc.20224131398},
year = {2022},
date = {2022-09-30},
urldate = {2022-09-30},
journal = {Nachrichten aus der Chemie},
volume = {70},
issue = {10},
pages = {16-17},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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.
@article{Brammer2022,
title = {TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson},
author = {Jan C. Brammer and Gerd Blanke and Claudia Kellner and Alexander Hoffmann and Sonja Herres-Pawlis and Ulrich Schatzschneider},
url = {https://doi.org/10.1186/s13321-022-00640-5},
doi = {10.1186/s13321-022-00640-5},
year = {2022},
date = {2022-09-28},
urldate = {2022-09-28},
journal = {Journal of Cheminformatics},
volume = {14},
number = {66},
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tppubtype = {article}
}
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.
@article{Rauh2022,
title = {Data format standards in analytical chemistry},
author = {David Rauh and Claudia Blankenburg and Tillmann G. Fischer and Nicole Jung and Stefan Kuhn and Ulrich Schatzschneider and Tobias Schulze and Steffen Neumann},
doi = {10.1515/pac-2021-3101},
year = {2022},
date = {2022-07-11},
urldate = {2022-07-11},
journal = {Pure and Applied Chemistry},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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.
@article{Fink2022,
title = {Sharing is Caring: Guidelines for Sharing in the Electronic Laboratory Notebook (ELN) Chemotion as applied by a Synthesis-oriented Working Group},
author = {Fabian Fink and Henrika M. Hüppe and Dr. Nicole Jung and Dr. Alexander Hoffmann and Prof. Dr. Sonja Herres-Pawlis},
url = { https://doi.org/10.1002/cmtd.202200026},
doi = {10.1002/cmtd.202200026},
year = {2022},
date = {2022-05-18},
urldate = {2022-05-18},
journal = {Chemistry-Methods},
number = {e202200026},
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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.
@article{Strömert2022,
title = {Ontologies4Chem: the landscape of ontologies in chemistry},
author = {Philip Strömert and Johannes Hunold and André Castro and Steffen Neumann and Oliver Koepler},
url = {https://doi.org/10.1515/pac-2021-2007},
doi = {10.1515/pac-2021-2007},
year = {2022},
date = {2022-03-24},
urldate = {2022-03-24},
journal = {Pure and Applied Chemistry},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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.
@article{Herres-Pawlis2021,
title = {Leitartikel: Den Datenschatz endlich heben},
author = {Sonja Herres-Pawlis and Johannes Liermann},
url = {https://doi.org/10.1002/nadc.20214117508},
doi = {10.1002/nadc.20214117508},
year = {2021},
date = {2021-09-30},
urldate = {2021-09-30},
journal = {Nachrichten aus der Chemie},
volume = {69},
number = {10},
pages = {3},
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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.
@article{Ortmeyer2021,
title = {NFDI4Chem – Fachkonsortium für die Chemie},
author = {Jochen Ortmeyer and Florian Schön and Sonja Herres-Pawlis and Nicole Jung and Felix Bach and Johannes Liermann and Steffen Neumann and Christian Popp and Matthias Razum and Oliver Koepler and Christoph Steinbeck},
url = {https://doi.org/10.17192/bfdm.2021.2.8340},
doi = {10.17192/bfdm.2021.2.8340},
year = {2021},
date = {2021-07-28},
urldate = {2021-07-28},
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volume = {2},
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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.
@article{Jung2021,
title = {NFDI4Chem – Infrastruktur für den digitalen Wandel in der Chemischen Forschung},
author = {Nicole Jung and Steffen Neumann and Oliver Koepler and Felix Bach and Christian Popp and Sonja Herres-Pawlis and Johannes Liermann and Matthias Razum and Christoph Steinbeck},
url = {https://bunsen.de/bmo/nfdi4chem},
doi = {10.26125/r978-6f93},
year = {2021},
date = {2021-02-19},
urldate = {2021-02-19},
journal = {Bunsen-Magazin},
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pubstate = {published},
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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.
@article{Koepler2020,
title = {Forschungsdatenmanagement - Zeit für den Abschied vom analogen Laborbuch},
author = {Oliver Koepler and Johannes Liermann and Florian Schön and Sonja Herres-Pawlis},
url = {https://doi.org/10.1002/nadc.20204095910},
doi = {10.1002/nadc.20204095910},
year = {2020},
date = {2020-12-01},
urldate = {2020-12-01},
journal = {Nachrichten aus der Chemie},
volume = {68},
number = {12},
pages = {20-23},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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.
@article{herres_pawlis_sonja_2020_3010,
title = {Research Data in Chemistry ‐ Results of the first NFDI4Chem Community Survey},
author = {Sonja Herres-Pawlis and Johannes C. Liermann and Oliver Koepler
},
doi = {10.1002/zaac.202000339},
year = {2020},
date = {2020-10-30},
urldate = {2020-10-30},
journal = {Zeitschrift für anorganische und allgemeine Chemie},
keywords = {},
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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.
@article{Steinbeck2020-qj,
title = {NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany},
author = {Christoph Steinbeck and Oliver Koepler and Felix Bach and Sonja Herres-Pawlis and Nicole Jung and Johannes C Liermann and Steffen Neumann and Matthias Razum and Carsten Baldauf and Frank Biedermann and Thomas W Bocklitz and Franziska Boehm and Frank Broda and Paul Czodrowski and Thomas Engel and Martin G Hicks and Stefan M Kast and Carsten Kettner and Wolfram Koch and Giacomo Lanza and Andreas Link and Ricardo A Mata and Wolfgang E Nagel and Andrea Porzel and Nils Schlörer and Tobias Schulze and Hans-Georg Weinig and Wolfgang Wenzel and Ludger A Wessjohann and Stefan Wulle},
doi = {10.3897/rio.6.e55852},
year = {2020},
date = {2020-06-26},
urldate = {2020-06-26},
journal = {RIO Journal},
publisher = {Pensoft Publishers},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
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.
@misc{maik_bierwirth_2020_3895209,
title = {Leipzig-Berlin-Erklärung zu NFDI- Querschnittsthemen der Infrastrukturentwicklung},
author = {Maik Bierwirth and Frank Oliver Glöckner and Christian Grimm and Sonja Schimmler and Franziska Boehm and Christian Busse and Andreas Degkwitz and Oliver Koepler and Heike Neuroth},
url = {https://doi.org/10.5281/zenodo.3895209},
doi = {10.5281/zenodo.3895209},
year = {2020},
date = {2020-01-01},
publisher = {Zenodo},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
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.
@misc{glockner_frank_oliver_2019_3457213,
title = {Berlin Declaration on NFDI Cross-Cutting Topics},
author = {Frank Oliver Glöckner and Michael Diepenbroek and Janine Felden and Jörg Overmann and Aletta Bonn and Birgit Gemeinholzer and Anton Güntsch and Birgitta König-Ries and Bernhard Seeger and Annette Pollex-Krüger and Juliane Fluck and Iris Pigeot and Kirsten Toralf and Timo Mühlhaus and Christof Wolf and Uwe Heinrich and Christoph Steinbeck and Oliver Koepler and Oliver Stegle and Joachim Weimann and Thomas Schörner-Sadenius and Christian Gutt and Florian Stahl and Kurt Wagemann and Torsten Schrade and Robert Schmitt and Chris Eberl and Frank Gauterin and Martin Schultz and Lars Bernard},
url = {https://doi.org/10.5281/zenodo.3457213},
doi = {10.5281/zenodo.3457213},
year = {2019},
date = {2019-09-22},
publisher = {Zenodo},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Herres-Pawlis, Sonja; Koepler, Oliver; Steinbeck, Christoph
Chemistry Consortium NFDI4Chem - Poster 1st NFDI Conference Miscellaneous
2019.
@misc{herres_pawlis_sonja_2019_2875422,
title = {Chemistry Consortium NFDI4Chem - Poster 1st NFDI Conference},
author = {Sonja Herres-Pawlis and Oliver Koepler and Christoph Steinbeck},
url = {https://doi.org/10.5281/zenodo.2875422},
doi = {10.5281/zenodo.2875422},
year = {2019},
date = {2019-05-13},
urldate = {2019-05-13},
publisher = {Zenodo},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
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.
@article{HerresPawlis2019-df,
title = {NFDI4Chem: Shaping a Digital and Cultural Change in Chemistry},
author = {Sonja Herres‐Pawlis and Oliver Koepler and Christoph Steinbeck},
year = {2019},
date = {2019-01-01},
urldate = {2019-01-01},
volume = {131},
number = {32},
pages = {10880--10882},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
2018
Koepler, Oliver; Jung, Nicole; Kraft, Angelina; Neumann, Janna
Thesenpapier Nationale Forschungsdateninfrastruktur für die Chemie (NFDI4Chem) Miscellaneous
2018.
@misc{koepler_oliver_2018_1404201,
title = {Thesenpapier Nationale Forschungsdateninfrastruktur für die Chemie (NFDI4Chem)},
author = {Oliver Koepler and Nicole Jung and Angelina Kraft and Janna Neumann},
url = {https://doi.org/10.5281/zenodo.1404201},
doi = {10.5281/zenodo.1404201},
year = {2018},
date = {2018-08-27},
urldate = {2018-08-27},
publisher = {Zenodo},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Koepler, Oliver
Forschungsdaten besser managen Journal Article
In: Nachr. Chem., vol. 66, no. 11, pp. 1031–1031, 2018.
@article{Koepler2018-mb,
title = {Forschungsdaten besser managen},
author = {Oliver Koepler},
url = {https://doi.org/10.1002/nadc.20184081858},
doi = {10.1002/nadc.20184081858},
year = {2018},
date = {2018-01-01},
journal = {Nachr. Chem.},
volume = {66},
number = {11},
pages = {1031--1031},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
