Quantum-mechanical modeling of the dissociation of hydrogen bonds

Project Information

QM Modeling H-Bond

Grant agreement ID: 101155136

DOI

10.3030/101155136

EC signature date 23 April 2024

Start date 1 October 2024

End date 30 September 2026

Funded under

• Marie Skłodowska-Curie Actions (MSCA)

Total cost

No data

EU contribution

€ 173 847,36

Coordinated by

DEUTSCHES ELEKTRONEN-SYNCHROTRON DESY
Germany

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Deliverables

Data Management Plan (1)

Data Management Plan

The Data Management Plan describes the data management life cycle for all data sets that will be collected, processed or generated by the action. It is a document describing what data will be collected, processed or generated and following what methodology and standards, whether and how this data will be shared and/or made open, and how it will be curated and preserved.

Publications

Peer reviewed articles (2)

Computing Excited States of Molecules Using Normalizing Flows

Author(s): Yahya Saleh, Álvaro Fernández Corral, Emil Vogt, Armin Iske, Jochen Küpper, Andrey Yachmenev
Published in: Journal of Chemical Theory and Computation, Issue 21, 2025, ISSN 1549-9618
Publisher: American Chemical Society (ACS)
DOI: 10.1021/ACS.JCTC.5C00590

Taylor-mode automatic differentiation for constructing molecular rovibrational Hamiltonian operators

Author(s): Andrey Yachmenev, Emil Vogt, Álvaro Fernández Corral, Yahya Saleh
Published in: The Journal of Chemical Physics, Issue 163, 2025, ISSN 0021-9606
Publisher: AIP Publishing
DOI: 10.1063/5.0287347