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Experiment and Theory Join Forces on Characterization of Confined Molecular Systems

Working Group 3 meeting.

COSY WG3 S-1 Symposium

One-day virtual meeting of WG3: WG3 S-1, held on December 19, 2022, 09:30-17:30 via zoom.

WG3 and other WG participants convened virtually to discuss the latest advances in experimental and theoretical techniques for characterization/property-prediction and how they can benefit from closer interactions and synergies. Focus was on advanced characterization (ideally, high-resolution and in-situ) and its theoretical modeling.

The total number of attendees was 61.

WG3 S-1 was structured in 5 sessions with two longer (L) and 4 shorter (S) presentations:

Session 1 – Microscopic Models
Session 2 – Vibrations
Session 3 – Restructuring
Session 4 – Reactivity
Session 5 – Response

Of the longer presentations, 50% were given by females; of the shorter presentations, 40% were given by females. 5 presentations were given by young researchers.

It was organized according to a Faraday-Discussions-type format: each one of the 5 sessions of 72′ started with 2 longer oral presentations (lasting around 5′) followed by their open discussion up to 15′ for each presentation, then 4 shorter oral presentations (around 2-3′) followed by their open discussion up to 5-6′ for each presentation. Presenters were asked in advance to share the DOIs of the papers they would present so that attendees could look at the papers in advance, and the oral presentations could be essential to leave room to an articulated and fruitful discussion. Again in a Faraday-Discussions-type format, Questions & Answers were collected with the help of all participants either presenting or making questions and shared for stronger impact at https://docs.google.com/document/d/1i6xGDRwGYE6ocaDkv55Agm8QHE9vSKcn/edit.

In connection with reporting for the 1st GM, we created a form: https://docs.google.com/forms/d/e/1FAIpQLSd0VO8QdBdadn_QKRnhKQAfHS6hmSkiwQ_01GD-_viqF-WFFw/viewform, and asked a few questions on the WG3 S-1 meeting, restricted to WG3 members. We collected 44 responses, of which 30 approved and encouraged similar symposia in the future, 7 approved but would prefer in-person symposia in the future, and 2 did not approve, although they did not attend WG3 S-1, and 6 did not answer perhaps because they were unable to attend WG3 S-1.

Essential Program
09:20 – 09:30 Registration and Forewords
09:30 – 10:42 Session 1 – Microscopic Models
Presenters: Vajda (L), Palmer (L), Bonačić-Koutecky &
Mravak (S-1), Molina (S), Ólafsson (S), Fortunelli (S-1)
10:42 – 11:00 Short Break
11:00 – 12:12 Session 2 – Vibrations
Presenters: Bürgi (L), Asmis (L), Šekutor (S), Bacanu
(S), Stener (S-1), Fortunelli (S-2)
12:12 – 13:00 Lunch Break
13:00 – 14:12 Session 3 – Restructuring
Presenters: López (L), Honkala (L), Bonačić-Koutecky &
Perić-Bakulić (S-2), Neyman (S), Bruix (S), Marques (S)
14:12 – 14:30 Short Break
14:30 – 15:42 Session 4 – Reactivity
Presenters: Barrabés (L), Baletto (L), Medved (S),
López (S), Langner (S), Moskaleva (S)
15:42 – 16:00 Short Break
16:00 – 17:12 Session 5 – Response
Presenters: Stener (L), Cappelli (L), Handelman (S),
Ivanova (S), Stener (S-2), Fortunelli (S-3)



Alessandro Fortunelli and Lyudmila Moskaleva

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