CCP-NC Online Meeting on Organic crystal structure prediction

Dear Friends and Colleagues,

We would like to invite you to our upcoming CCP-NC Online Workshop on the subject of crystal structure prediction (CSP) in organic systems.

We will be hosting two fantastic speakers at this event: Dr Isaac Sugden and Dr Jonas Nyman, both from the CCDC (Cambridge Crystallographic Data Centre). They'll be leading an engaging discussion on CSP in organic systems, chaired by Professor Sally Price (UCL).

We will begin with Dr Sugden presenting an overview of the 7th CCDC Blind Test, touching on the possibility of incorporating NMR data into CCDC's future endeavours. Following that, Dr Nyman will present a case study, focusing on his work with CSP and solid-state NMR techniques in the context of fluorophenol xenon clathrates.

Organic crystal structure prediction: the view from the CCDC

Speakers:

Dr Isaac Sugden, CCDC

Dr Jonas Nyman, CCDC

Chair:

Prof. Sally Price, UCL

When and where:

Monday 27th November 2023

13:00 -14:00 UK time

Online - sign up below to receive the Zoom link.

How to participate:

There's a very simple sign-up form here:

https://forms.gle/TVJuZvriMoL2KAJU8

Registered participants will receive the Zoom link prior to the event.

Check out our events page for more details and for past events.

What are these meetings?

These are regular, short, focused discussions on computational topics of interest to NMR crystallographers and beyond. The format is a short (non-research) talk by a leading expert on the chosen topic, followed by a discussion with the participants.

So, if you would like a quick overview of the state-of-the-art when it comes to solid state NMR or have questions about any of these particular topics:

• Finite temperature effects/dynamics
• Transition state searching
• Nuclear quantum effects
• Running efficiently on large systems
• Crystal structure prediction
• Relativistic effects
• J coupling
• Static positional/compositional disorder
• XC functionals (with a focus on SCAN)
• Pre- and post-processing of results

come along to that meeting and ask them!

We look forward to seeing you there!