Events
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From the Physical Sciences Data Infrastructure (PSDI) team:
We would like to invite you to our upcoming webinar on 4th July 2024 at 2pm BST, all about the CCP-NC database of calculated NMR data. This webinar, presented by Sathya Sai Seetharaman from Science and Technology Facilities Council, continues our look at our pathfinder activities in the current phase. The subject of this webinar is pathfinder 6 and will discuss the development of a Magres Database for improving FAIR data in the NMR community.
Register here: https://www.psdi.ac.uk/event/webinar-ccpnc-database/
Abstract
The CCP-NC community consists of academic and industrial research groups from across the United Kingdom, supported by the Science and Technology Facilities Council. I begin the webinar by talking about the CCP-NC community and their research leading to the need for a Magres Database.
In the first half of the talk, I present the technology stack of the prototype database version 1 and its current state where I’ll talk about my development efforts to improve its FAIR compliance to a reasonable degree and the challenges it presents. The second half of the talk focuses on why CCP-NC want an improved database version 2 and how it will serve the community better than version 1. This section of the talk will cover our vision for the magres database v2 and PSDI’s pathfinder initiative for the CCP-NC Magres database project. I will conclude the talk with the development route we are exploring for version 2 with the multi-faceted technical guidance from PSDI and their partners.
More information and registration here: https://www.psdi.ac.uk/event/webinar-ccpnc-database/
We hope to see lots of you at the webinar, please pass this email on to anyone you think might be interested.
Also a reminder that you can find recordings from our past PSDI webinars on our YouTube channel - https://www.youtube.com/@PSDI_UK/
PSDI Team www.psdi.ac.uk
A new workshop series focussing on discussions of computational NMR crystallography.
Stay tuned for upcoming meetings!
These are regular, short, focussed discussions on computational topics of interest to NMR crystallographers and beyond. The format will be: 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 ab initio calculations of NMR parameters, or have questions about any of these topics:
- Dispersion corrections
- 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 the meetings and ask them!
Previous meetings:
27th November 2023: Organic crystal structure prediction: the view from the CCDC
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).
13.00 – 14.00 (UK time)
Dr Isaac Sugden, CCDC
Dr Jonas Nyman, CCDC
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.
Paramagnetic NMR (May 2023)
11th May 2023: Paramagnetic NMR
15.00 – 16.00 (UK time)
Dr Euan Bassey, UC Santa Barbara SLIDES
Prof. Michael Buehl, University of St Andrews SLIDES
We will be covering hyperfine interactions in NMR (and how to calculate hyperfine-induced shifts) as well as the modelling of NMR chemical shifts of paramagnetic metal-organic frameworks (MOFs), with examples from the literature. The format, as usual, will be short introductory talks by the speakers, followed by a discussion.
Inorganic crystal structure prediction (Oct. 2022)
7th Oct. 2022: Inorganic crystal structure prediction
13.00 – 14.00
Dr Andrew Morris, University of Birmingham
Prof Chris Pickard, University of Cambridge
Prof Sharon Ashbrook, University of St Andrews
Dr John Griffin, Lancaster University
Each of our speakers will talk for 10 minutes on various aspects of inorganic crystal structure prediction as it relates to NMR. These will be followed by a 20 minute discussion. Topics covered will include Ab initio Random Structure Searching (AIRSS), crystalline/amorphous materials, battery materials and metal-organic frameworks (MOFs).
Dispersion Corrections (June 2022)
28th June 2022: Dispersion corrections
13.00 – 14.00 Dispersion corrections and NMR crystallography
Dr. Peter Byrne, University of York
What is the state-of-the-art in dispersion correction? What is their impact on structures? How do I do it in e.g. CASTEP?
State of the Computational Solid NMR Field (April 2022)
Inaugural Meeting: 6th April 2022
14:00–16:30 (UK time)
14.00 – 14.30 Introduction to the CCP-NC community
Dr. Kane Shenton, STFC
A brief overview of the CCP-NC: what we do (codes etc.), how we can help, where to get help (including our new online platform), and what’s coming soon.
14.30 – 15.30 State of the field
Prof. Jonathan Yates, University of Oxford
An overview of the current state of the field, covering the latest developments in methods and best practices.
[Postponed] 15.30 – 16.30 Dispersion corrections and NMR crystallography
Dr. Peter Byrne, University of York
What is the state-of-the-art in dispersion correction? What is their impact on structures? How do I do it in e.g. CASTEP?
Conference website: disorder23.ccp5.ac.uk
Theme and purpose
"Functional" materials often contain disorder, either static or dynamic. How can computational and experimental communities work together to understand and characterise disordered materials?
Target audience
Experiment-led and computation-led researchers interested in characterising and developing disordered materials, such as solid electrolytes and hosts containing disordered guests. The focus is on “bulk” materials, rather than surfaces / localised defects, with entropy as the primary source of disorder (temperature-driven dynamics, configurational entropy in glasses). The key experimental technique is solid-state NMR, but presentations involving complementary techniques, e.g. muon SR, PDF etc., are very welcome.
If you have queries about the programme content, please contact a member of the organising committee.
Questions to be addressed
- What materials can be effectively modelled?
- How can experiments help to validate models and vice versa?
- Where does machine learning (e.g. for force-fields, predicted experimental parameters) fit it?
- What are the options for going beyond 0 K in electronic structure calculation?
- Can we predict structures where entropy is significant?
- How would we develop iterative approaches to understanding complex materials?
- Can we learn from communities where modelling and experiment already work effectively together?
Key dates
21st August 2023 – Registration opens
20th October 2023 – Extended deadline for oral abstracts. Abstracts for posters can be continued to be accepted up to the registration/payment deadline below (subject to room capacity constraints).
10th November 2023 – Deadline for in-person registration and payment
Location
Calman Learning Centre, Durham University, UK.
Organising Committee
- Paul Hodgkinson (CCP-NC)
- Frédéric Blanc (CCP-NC)
- David Quigley (CCP5)
- Vasily Oganesyan (CCP5)
- Stewart Clark (CCP9)
The Royal Society of Chemistry Faraday Discussion meeting on NMR Crystallography will be held on 4th-6th September 2024 in Birmingham, UK. This international meeting is supported by CCPNC and will bring together researchers in NMR, computation and beyond to discuss emerging methods in NMR crystallography, as well as challenges that remain to be addressed. This meeting is aimed at established and early-career scientists, post-graduate students and industrial researchers interested in NMR crystallography and related techniques for structural characterisation.
Faraday Discussion meetings have a unique format whereby most of the meeting sessions are dedicated to open discussion of the papers presented. Accepted manuscripts to be discussed at the meeting are available at https://pubs.rsc.org/en/journals/articlecollectionlanding?sercode=fd&themeid=77b97ae1-b213-4ccc-9146-9ac01aeb7d82
Key dates:
Oral abstract deadline: 18 Dec. 2023
Poster abstract deadline: 24 Jun. 2024
Early-bird registration deadline: 22 Jul. 2024
Standard registration deadline: 12 Aug. 2024
Meeting dates: 4 - 6 Sept. 2024
For all the information about the event, including the list of speakers, please visit the website.
We look forward to seeing you in Birmingham!
The CCP-NC supports the annual CASTEP workshop, aimed at scientists who wish to use density functional theory (DFT) methods in their research. The workshop is particularly targeted to graduate students and postdocs working in UK groups affiliated with the following consortia CCP-NC, CCP9, UKCP and MCC, as well as scientists working with or supporting the UK large scale research facilities.
The CASTEP Developers Group are pleased to announce that a hands-on training workshop will be held in Oxford from 16th - 20th September 2024.
Application form. https://forms.gle/ZbeiZZ4uVBTemqAE9
Further Details
This hands-on workshop is targeted towards scientists who wish to use density functional theory (DFT) methods in their research. Due to our funding this workshop is particularly targeted to graduate students and postdocs working in the field of NMR Crystallography (i.e. solid-state NMR), as well as those working in UK groups affiliated with the following consortia CCP-NC, CCP9, UKCP and MCC, as well as scientists working with or supporting the UK large scale research facilities.
The aim is to teach the basics of ab initio atomistic materials simulation using the CASTEP plane-wave pseudopotential code. The workshop will consist of lectures, demonstrations and practical hands-on sessions using a high-performance compute cluster.
Topics to be covered include:
- DFT in the solid state, k-points, Brillouin zones
- Simulations using plane-wave DFT
- Ground-state Structures and Phase stability
- Ab initio lattice dynamics and vibrational spectroscopy (IR, Raman, INS, IXS)
- Solid-state NMR properties (theory, applications to real materials, visualisation of NMR tensors, and links to spin-simulation codes)
The course will be taught by members of the CASTEP developers group.
Participation Fee: £100. Due to the generous funding from our sponsors CCP-NC and CCP9 we are able to charge a fixed participation fee of £100. The fee includes course materials, refreshments, and a conference dinner. For those living outside Oxford, 5 nights’ en-suite bed and breakfast at St Edmund Hall is included in this fee (nights of Sunday 16th to Thursday 19th September).
Places on the workshop are limited, and we encourage people to apply without delay. The initial deadline is 1300BST on Friday 9th August. Once your participation is confirmed, you will be sent a link for payment.
Application form: https://forms.gle/ZbeiZZ4uVBTemqAE9
For any enquiries please email the workshop organisers.
2023 CASTEP Workshop
The CASTEP Developers Group held a hands-on training workshop in York from 18th - 22nd September 2023.
Further Details
This hands-on workshop is targeted towards scientists who wish to use density functional theory (DFT) methods in their research. This workshop is particularly targeted to graduate students and postdocs working in UK groups affiliated with the following consortia CCP-NC, CCP9, UKCP and MCC, as well as scientists working with or supporting the UK large scale research facilities.
The aim is to teach the basics of ab initio atomistic materials simulation using the CASTEP plane-wave pseudopotential code. The workshop will consist of lectures, demonstrations and practical hands-on sessions using a high-performance compute cluster. Topics to be covered include:
- DFT in the solid state, k-points, Brillouin zones
- Simulations using plane-wave DFT
- Ground-state Structures and Phase stability
- Ab initio lattice dynamics and vibrational spectroscopy (IR, Raman, INS, IXS)
- Solid-state NMR properties
- Molecular dynamics and thermodynamic properties
- Electron energy loss spectroscopy
The confirmed speakers are:
- Dr Phil Hasnip (University of York)
- Prof Matt Probert (University of York)
- Dr Peter Byrne (University of York)
- Dr Rob Lawrence (University of York)
Participation Fee: £50. This applies to everyone working for, or studying in, Universities or government institutions both in the UK and Internationally. The fee includes course materials, refreshments, and a conference dinner, but does not include accommodation. The fee for participants from Industry is £350.
For any enquiries please email the workshop organisers.
2022 CASTEP Workshop
The CASTEP Developers Group held the hands-on training workshop in Oxford between 19th - 23rd September 2022.
Further Details
This hands-on workshop is targeted towards scientists who wish to use density functional theory (DFT) methods in their research. This workshop is particularly targeted to graduate students and postdocs working in UK groups affiliated with the following consortia CCP-NC, CCP9, UKCP and MCC, as well as scientists working with or supporting the UK large scale research facilities.
The aim is to teach the basics of ab initio atomistic materials simulation using the CASTEP plane-wave pseudopotential code. The workshop consists of lectures, demonstrations and practical hands-on sessions using a high-performance compute cluster.
Topics to covered included:
- DFT in the solid state, k-points, Brillouin zones
- Simulations using plane-wave DFT
- Ground-state Structures and Phase stability
- Ab initio lattice dynamics and vibrational spectroscopy (IR, Raman, INS, IXS)
- Solid-state NMR properties (theory, applications to real materials (disorder dynamics) visualisation of NMR tensors, and links to spin-simulation codes)
- Ab initio Random Structure Searching (AIRSS)
| The course was taught by | ||
|---|---|---|
| Dr Albert Bartok-Partay | University of Warwick | |
| Prof Stewart Clark | Durham University | |
| Dr Phil Hasnip | University of York | |
| Dr Dominik Jochym | STFC Rutherford Appleton Laboratory | |
| Dr Andrew Morris | University of Birmingham | |
| Prof. Chris Pickard | University of Cambridge | |
| Prof. Keith Refson | Royal Holloway, University of London | |
| Prof Jonathan Yates | University of Oxford |
Participation Fee: £100. Due to the generous funding from our sponsors CCP-NC and CCP9 we are able to charge a fixed academic participation fee of £100. This applies to everyone working for, or studying in, Universities or government institutions both in the UK and Internationally. The fee includes course materials, refreshments, and a conference dinner. For those living outside Oxford, 5 nights' bed and breakfast at St Edmund Hall is included in this fee (nights of Sunday 18th to Thursday 22nd September). The fee for participants from Industry is £350.
The CCP-NC has held a series of CASTEP Masterclasses, aimed at experienced users of the CASTEP code. These events are designed to provide a more in-depth look at specific topics (typically around ssNMR), and to allow participants to work on their own projects with feedback from the course tutors.
2024 CASTEP Masterclass
A CASTEP NMR Masterclass was held in Oxford 8th-10th July 2024.
Topics covered included:
- GIPAW theory of NMR parameters in solids (shielding, EFG, J)
- Relativistic effects on NMR parameters (heavy atoms)
- Running efficiently on parallel machines
- Visualisation and post processing tools (e.g. MagresView and Soprano)
Participants were also given the opportunity to suggest additional topics of interest.
There was extended practical sessions in which participants were encouraged to work on their own projects with feedback from the course tutors. Participants were also given the opportunity to present a short research talk.
Eligibility: Participants to have a reasonable level of experience with NMR calculations with CASTEP, and to be using it as part of their current research. For example a participant may have already attended a CASTEP workshop, or have published work using CASTEP. Due to our funding source we will prioritise UK based participants.
Cost: Fees and accommodation (three night Sun/Mon/Tue - ensuite) were covered by CCP-NC. UK participants were eligible to apply to the CCP-NC Travel fund for travel costs https://www.ccpnc.ac.uk/opportunities/travel-fund . Meals were not included in the masterclass - but Oxford is well equipped with a wide range of places to eat.
Timings: 9:30am on Monday 8th July to noon on Wednesday 10th July.
Tutors: Prof. Jonathan Yates, Dr Kane Shenton