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

Austrian Fields of Science 2012

103006 Chemical physics

Keywords

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

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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",

author = "Ardita Kilaj and Jia Wang and Patrik Stranak and Max Schwilk and Uxia Rivero and Lei Xu and {von Lilienfeld}, {O. Anatole} and Jochen K{\"u}pper and Stefan Willitsch",

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AU - Kilaj, Ardita

AU - Wang, Jia

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

Y1 - 2021/10/18

KW - DIELS-ALDER REACTIONS

KW - TRANSITION-STATES

KW - AB-INITIO

KW - DYNAMICS

KW - THERMOCHEMISTRY

KW - CHEMISTRY

KW - KINETICS

KW - ELEMENTS

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U2 - 10.1038/s41467-021-26309-5

DO - 10.1038/s41467-021-26309-5

M3 - Article

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VL - 12

JO - Nature Communications

JF - Nature Communications

IS - 1

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ER -

Conformer-specific polar cycloaddition of dibromobutadiene with trapped propene ions

Austrian Fields of Science 2012

Keywords

Access to Document

Other files and links

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

Austrian Fields of Science 2012

Keywords

Access to Document

Other files and links

Projects

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

BIG-MAP: Battery Interface Genome - Materials Acceleration Platform

Cite this