Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions

Ardita Kilaj; Jia Wang; Patrik Stranak; Max Schwilk; Uxia Rivero; Lei Xu; O. Anatole von Lilienfeld; Jochen Küpper; Stefan Willitsch

doi:10.1038/s41467-021-26309-5

Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions

Ardita Kilaj
, Jia Wang
, Patrik Stranak
, Max Schwilk
, Uxia Rivero
, Lei Xu
, O. Anatole von Lilienfeld
, Jochen Küpper (Corresponding author)
, Stefan Willitsch (Corresponding author)

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Article number	6047
Number of pages	8
Journal	Nature Communications
Volume	12
Issue number	1
DOIs	https://doi.org/10.1038/s41467-021-26309-5
Publication status	Published - 18 Oct 2021

Funding

We thank Philipp Knopfel, Grischa Martin, Georg Holderried and Anatoly Johnson (University of Basel) for technical support. A.K., P.S., U.R., L.X. and S.W. acknowledge financial support from the Swiss National Science Foundation under grants no. BSCGI0_157874 and IZCOZ0_189907 as well as the University of Basel. J.W. and J.K. acknowledge support by Deutsches Elektronen-Synchrotron DESY, a member of the Helmholtz Association (HGF). J.W. acknowledges a fellowship in the Helmholtz-OCPC postdoctoral exchange programme. O.A.v.L. and M.S. acknowledge funding received from the European Union's Horizon 2020 research and innovation programme under Grant Agreements #957189 and #772834.

Austrian Fields of Science 2012

103006 Chemical physics

Keywords

DIELS-ALDER REACTIONS
TRANSITION-STATES
AB-INITIO
DYNAMICS
THERMOCHEMISTRY
CHEMISTRY
KINETICS
ELEMENTS

Access to Document

10.1038/s41467-021-26309-5Licence: CC BY 4.0

https://phaidra.univie.ac.at/o:1597534Licence: CC BY 4.0
https://arxiv.org/abs/2107.13858Licence: CC BY-NC-ND 4.0

Cite this

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title = "Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions",

keywords = "DIELS-ALDER REACTIONS, TRANSITION-STATES, AB-INITIO, DYNAMICS, THERMOCHEMISTRY, CHEMISTRY, KINETICS, ELEMENTS",

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AU - Kilaj, Ardita

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AU - Stranak, Patrik

AU - Schwilk, Max

AU - Rivero, Uxia

AU - Xu, Lei

AU - von Lilienfeld, O. Anatole

AU - Küpper, Jochen

AU - Willitsch, Stefan

PY - 2021/10/18

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KW - TRANSITION-STATES

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KW - CHEMISTRY

KW - KINETICS

KW - ELEMENTS

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ER -

Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions

Funding

Austrian Fields of Science 2012

Keywords

Access to Document

Other files and links

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QML: Quantum Machine Learning: Chemical Reactions with Unprecedented Speed and Accuracy

BIG-MAP: Battery Interface Genome - Materials Acceleration Platform

Cite this

Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions

Funding

Austrian Fields of Science 2012

Keywords

Access to Document

Other files and links

Fingerprint

Projects

QML: Quantum Machine Learning: Chemical Reactions with Unprecedented Speed and Accuracy

BIG-MAP: Battery Interface Genome - Materials Acceleration Platform

Cite this