Training Alliance for Computational Systems chemistry

Project Information

TACsy

Grant agreement ID: 101072930

DOI

10.3030/101072930

EC signature date 6 July 2022

Start date 1 March 2023

End date 28 February 2027

Funded under

• Marie Skłodowska-Curie Actions (MSCA)

Total cost

No data

EU contribution

€ 3 872 336,40

Coordinated by

SYDDANSK UNIVERSITET
Denmark

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Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Deliverables

Websites, patent fillings, videos etc. (1)

Project website

Project website including purpose/mission, contact information, recruitment information, and other data relevant for the public.

Publications

Peer reviewed articles (3)

<tt>SynTemp</tt>: Efficient Extraction of Graph-Based Reaction Rules from Large-Scale Reaction Databases

Author(s): Tieu-Long Phan, Klaus Weinbauer, Marcos E. González Laffitte, Yingjie Pan, Daniel Merkle, Jakob L. Andersen, Rolf Fagerberg, Christoph Flamm, Peter F. Stadler
Published in: Journal of Chemical Information and Modeling, Issue 65, 2025, ISSN 1549-9596
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCIM.4C01795

Partial Imaginary Transition State (ITS) Graphs: A Formal Framework for Research and Analysis of Atom-to-Atom Maps of Unbalanced Chemical Reactions and Their Completions

Author(s): Marcos E. González Laffitte, Klaus Weinbauer, Tieu-Long Phan, Nora Beier, Nico Domschke, Christoph Flamm, Thomas Gatter, Daniel Merkle, Peter F. Stadler
Published in: Symmetry, Issue 16, 2024, ISSN 2073-8994
Publisher: MDPI AG
DOI: 10.3390/sym16091217

Reaction rebalancing: a novel approach to curating reaction databases

Author(s): Tieu-Long Phan, Klaus Weinbauer, Thomas Gärtner, Daniel Merkle, Jakob L. Andersen, Rolf Fagerberg, Peter F. Stadler
Published in: Journal of Cheminformatics, Issue 16, 2024, ISSN 1758-2946
Publisher: Springer Science and Business Media LLC
DOI: 10.1186/s13321-024-00875-4

Other (1)

Reaction Rebalancing: A Novel Approach to Curating Reaction Databases

Author(s): Tieu-Long Phan; Klaus Weinbauer; Thomas Gärtner; Daniel Merkle; Jakob L. Andersen; Rolf Fagerberg; Peter F. Stadler
Published in: Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-18 (2024), 2024
DOI: 10.21203/rs.3.rs-4145744/v1