Record #620296

Quantum-mechanical modeling of the dissociation of hydrogen bonds Also known as:QM Modeling H-Bond

Grant period	2024-10-01 - 2026-09-30
Funding body	European Union
	CORDIS
Call number	HORIZON-MSCA-2023-PF-01-01
Grant number	101155136
Identifier	G:(EU-Grant)101155136

Note: Hydrogen bonds are crucial in various scientific fields, including biology, chemistry and atmospheric science. While their spectroscopic features are well understood, the ultrafast dynamics of hydrogen bonds remain less explored. Current theoretical models often rely on classical or semi-classical approximations to describe nuclear movement. Funded by the Marie Skłodowska-Curie Actions programme, the QM Modeling H-Bond project aims to provide a fully quantum mechanical understanding of hydrogen bond dissociation leveraging advances in ultrafast imaging. Specifically, researchers will study the hydrogen bond dissociation dynamics of the pyrrole-H2O complex using a reduced-dimensional framework. The dissociation process will be initiated by infrared excitation. Improved understanding of the quantum dynamics of hydrogen bond dissociation should improve understanding of chemical, biological and atmospheric processes.

Recent Publications

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Talk (non-conference) (Invited) Vogt, E. (Corresponding author)CFEL*DESY*
Learning Vibrational Coordinates with Normalizing Flows
2026Seminar, University College LondonLondon, University College London, 24 Mar 20262026-03-24 Files BibTeX | EndNote: XML, Text | RIS

Lecture (Invited) Vogt, E. (Corresponding author)CFEL*DESY*
Optimizing vibrational coordinates
2026Lecture at University of Copenhagen (Copenhagen, Denmark), 12 Mar 2026 - 12 Mar 20262026-03-122026-03-12 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Yachmenev, A. (Corresponding author)Extern*DESY* ; Vogt, E.CFEL*DESY* ; Corral, Á. F.Extern*DESY* ; Saleh, Y.CFEL*Extern*DESY*
Taylor-mode automatic differentiation for constructing molecular rovibrational Hamiltonian operators
The journal of chemical physics 163(7), 072501 (2025) [10.1063/5.0287347]2025 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article Yachmenev, A. (Corresponding author) ; Vogt, E.CFEL*DESY*
Enhancement of nuclear spin transitions as a resonance effect of isotope substitution
The journal of chemical physics 163(16), 164303 (2025) [10.1063/5.0300952]2025 OpenAccess Files Fulltext BibTeX | EndNote: XML, Text | RIS

Preprint Vogt, E.CFEL*DESY* ; Fernandez Corral, A.CFEL*DESY* ; Saleh, Y.CFEL*DESY* ; Yachmenev, A. (Corresponding author)CFEL*DESY*
Transferability and interpretability of vibrational normalizing-flow coordinates
[10.3204/PUBDB-2025-00679] OpenAccess Files Fulltext Fulltext by arXiv.org BibTeX | EndNote: XML, Text | RIS

Journal Article Vogt, E. (Corresponding author)CFEL*DESY* ; Fernandez Corral, A.CFEL*DESY* ; Saleh, Y.CFEL*DESY* ; Yachmenev, A. (Corresponding author)CFEL*DESY*
Transferability and interpretability of vibrational normalizing-flow coordinates
The journal of chemical physics 163(15), 154106 (2025) [10.1063/5.0285954]2025 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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Record created 2025-01-10, last modified 2025-01-10

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