ISIS Neutron and Muon Source Data Journal
This is a page describing data taken during an experiment at the ISIS Neutron and Muon Source. Information about the ISIS Neutron and Muon Source can be found at https://www.isis.stfc.ac.uk.
Anharmonicity and mechanochemical reactivity: insights from neutron diffraction
Abstract: Anharmonic vibrational dynamics underpin the mechanochemical reactivity of molecular crystals, but methods to model these dynamics are not well established. Using a model mechanochemically reactive crystal we propose to measure anharmonic ADPs using neutron diffraction as a target for the development of methods to model anharmonic vibrational motions via quantum chemical methods.
Principal Investigator: Dr Adam Michalchuk
Local Contact: Dr Silvia Capelli
Experimenter: Mr Mateusz Mojsak
Experimenter: Mr Joshua Harle
DOI: 10.5286/ISIS.E.RB2510361
ISIS Experiment Number: RB2510361
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.RB2510361-1 | SXD | 22 March 2028 | Download |
Publisher: STFC ISIS Neutron and Muon Source
Data format: RAW/Nexus
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Data Citation
The recommended format for citing this dataset in a research
publication is as:
[author], [date], [title], [publisher],
[doi]
For Example:
Dr Adam Michalchuk et al; (2025): Anharmonicity and mechanochemical reactivity: insights from neutron diffraction, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2510361
Data is released under the CC-BY-4.0 license.
