December 2011

Sharon received her RSC Marlow Award at the Faraday Award Symposium at Imperial College, London on 15th December. She also gave her award lecture (“Structure, Order and Dynamics in Solids: Multinuclear NMR and First-Principles Calculations”). After the symposium there was a wine reception and an awards dinner.

Sharon, John and Martin M attended the BRSG Christmas Meeting at the IOP in London on 12th December. Martin gave an excellent presentation entitled “Exploiting the Chemical Shift Anisotropy to Probe Structure and Disorder in Ceramics: 89Y MAS NMR and First-Principles Calculations”, describing his recent work in this area.

The group Christmas meal was held on 7th Dec at the Vine Leaf restaurant in St Andrews. Photos to follow...

Collaborative work by John, Valerie and Daniel, with Professor Paul Wright’s group in St Andrews, has been published recently, with papers in Microporous and Mesoporous Materials (142, 322, 2011 and 146, 36, 2011), Inorganic Chemistry (50, 10844, 20111) and Dalton Transactions (Advance Article)). See the Publications page for more details.

Sharon has just returned from a week at CEA Saclay in France, where she was lecturing (along with collaborator Jonathan Yates from Oxford) at a Winter School (entitled “Experiment and Modelling in Structural NMR”). The School involved lectures and workshops on experimental NMR and the use of DFT and modelling computer codes, and was attended by PhD students from across Europe.

John gave a computational chemistry seminar entitled “A Computational and Experimental Solid-State NMR Study of Selenium- (and Tellurium-) Containing Systems”, detailing his recent work with the group of Professor Derek Woollins.

Sharon, John, Valerie and Scott took part in the annual RSC Chembus event, visiting local schools in Fife and Tayside with hands-on Chemistry experiments. October 2011

We welcome three new members this month; Scott Sneddon who begins a PhD, and two undergraduates, Lauren and Olivia, who will be completing their research projects in the group. Lauren will be working with Daniel synthesising and studying paramagnetic MOFs, while Olivia will be working on the 17O enrichment of aluminophosphates using ionothermal synthesis.

John and Martin P spent time down at the 850 MHz Solid-State NMR Facility in Warwick this month. John carried out some 25Mg NMR, while Martin investigated 39K NMR of perovskites.

September 2011

Sharon has been named a member of the Royal Society of Edinburgh’s new Young Academy of Scotland. See here for the University Press release. The aim of the initiative is to stimulate creative ideas and collaborative working that will help address some of the key challenges facing Scotland and contribute to solving some of the global challenges facing the 21st century.

The group have recently returned from the 7th Alpine NMR Conference on Solid-State NMR in Chamonix, France. Sharon gave a talk at the meeting on collaborative work with Professor Russell Morris entitled “Solid-State NMR of an Ionothermally-Prepared 17O-Enriched Aluminophosphate”, while John, Martin M, Valerie, Daniel and Martin P presented posters.

August 2011

John and Sharon visited collaborator Dr Andrew Berry at the department of Earth Sciences at Imperial College London this month to talk about their recent work on inner Earth silicates. John’s work with Andrew entitled “Observation of “Hidden” Magnesium: First-Principles Calculations and 25Mg Solid-State NMR of Enstatite” has been accepted for publication in Solid State NMR this month.

Daniel and Martin M spent time at the UK 850 MHz Solid-State NMR facility this month in Warwick, carrying out experiments on 13C NMR of paramagnetic MOFs and 91Zr NMR of pyrochlores.

The group was visited by collaborator Dr Richard Walton from Warwick this month. He spent two days in St Andrews talking to Sharon, Daniel and Professor Steve Wimperis from Glasgow about recent collaborations on microporous frameworks.

July 2011

Daniel, Valerie and Martin M attended the USIC (Universities of Scotland Inorganic Chemistry) Conference in Glasgow on 21/22 July. Martin and Valerie presented posters on their work on pyrochlores and aluminophosphates, while Daniel gave his first conference talk entitled “Solid-State NMR Investigation of HKUST-1 and STAM-1”.

The group was joined this month by Maria Wieckhausen, a IAESTE student from Germany, who will be working on her eight week placement with us. Maria has just completed the second year of her five year undergraduate Masters degree in Germany. While in St Andrews Maria will be working alongside John on 125Te solid-state NMR of organotellurium compounds (in collaboration with the group of Professor Derek Woollins) and investigating the use of DFT for calculating Te NMR parameters.

Siobhan Day (who graduated from St Andrews this summer) has undertaken a summer project with Sharon and Dr Iain Smellie to develop new experiments for the RSC “Chembus” and the RSE “Chemical Cluedo” Masterclass. Siobhan did an excellent job and produced a whole range of new experiments for the schoolchildren to do this coming year.

June 2011

Congratulations to Karen who graduated on 22nd June for her PhD! Despite the forecast, the weather remained good, and Sharon, John and Martin M joined Karen at the garden party to celebrate. Click here for photos.

Congratulations also to Rachael who graduated with a 2:1 BSc in Chemistry on the same day. Rachael is now heading to Brighton for a teaching job, and we wish her the best of luck. Also graduating was former group member Louisa who completed her MChem. Congratulations!

Sharon has been awarded the 2011 RSC Marlow Award (one of the awards in the Physical Chemistry section) for “pioneering work in solid-state NMR, combining experiments and first-principles calculations”. She will now give a series of lectures around the UK.

Sharon and Daniel attended the 2011 ScotCHEM Computational Chemistry Symposium in Edinburgh on 7th June.

Sharon, John, Martin M, Valerie and Daniel made the trip over to Glasgow on 9th June to hear a talk by Professor Steven Brown (Warwick). Steven was a PhD student in the Wimperis group with Sharon, and was also John’s PhD supervisor. Afterwards Sharon joined Steve and Steven for dinner.

May 2011

Sharon and John attended the SMARTER 2 Workshop in Aveiro, Portugal from 23-27th May, focussed on structural elucidation by combining magnetic resonance, computation, modelling and diffraction. Sharon gave a talk entitled “Disorder and Dynamics in Hydroxy Silicates studied by Solid-State NMR and First-Principles Calculations”, while John presented a poster on his work on “Structure and Disorder in Hydrous Wadsleyite probed by Solid-State NMR and First-Principles Calculations”. Click here for photos of the trip.

John’s paper (with collaborator Professor Derek Woollins and summer students Jeanette Ferrara and Simon Hogan) entitled “77Se Solid-State NMR of Inorganic and Organoselenium Systems: A Combined Experimental and Computational Study” has been accepted for publication in J. Phys. Chem. C. Daniel’s work with Professor Paul Wright has also been accepted in Microporous and Mesoporous Materials.

As part of the third year undergraduate “mini project”, Daniel, John and Sharon worked with students Martin Peeks, Harriet Hopper, Emily Murphy, Sarah Morgan, Mark Nettleship and Gabrielle Stann on a project aimed at improving the synthesis of the gallium phosphate microporous material Cloverite. Materials were characterised using solid-state 31P, 13C and 71Ga NMR alongside diffraction. Congratulations to the group for their hard work, and an excellent presentation and group report. 

April 2011

The group attended the annual symposium of the UK 850 MHz Solid-State NMR facility in Warwick on April 4th. John gave the first talk of the day entitled “High-Resolution Solid-State NMR of Inner-Earth Minerals”. The day consisted of 13 talks by users of the facility from 10 different institutions. The next day Sharon took part in the meeting of the International Advisory Board with the National  Management Committee of the facility.

Emily and Rachael handed in their undergraduate reports this month and completed the projects with a viva examination. Emily’s thesis was entitled “NMR Investigation of Phosphate-Based Microporous Materials”, while Rachael’s report described the “NMR Investigation of Pyrochlore Ceramics for the Encapsulation of Radioactive Waste”. Congratulations to them both! Emily is returning to St Andrews for her final year next year, while Rachael has a teaching post in Brighton.

A number of papers have been recently published, including John’s work with Professor Russell Morris (Nature Chemistry, 3, 304, 2011) and Professor Derek Woollins (Angew. Chemie., 123, 4209, 2011), Valerie’s work with Professor Paul Wright (Micro. and Meso. Mater. 142, 322, 2011) and work with collaborator Professor Steven Brown from Warwick (Phys. Chem. Chem. Phys. 13, 7565 2011). See the Publications page for more details.

The new Bruker 3.2 mm HX MAS probe has been installed by Adrian Brunsdon this month. We look forward to the first new results using this probe.

March 2011

Solid-State NMR Investigation of HKUST-1 and STAM-1

Daniel M. Dawson, Russell E. Morris and Sharon E. Ashbrook

An NMR and XRD Characterisation of Niobate Perovskites

Martin Peel, Karen E. Johnston, Philip Lightfoot and Sharon E. Ashbrook

Investigating Disorder in Pyrochlore Materials by MAS NMR and First-Principles Calculations Martin R. Mitchell, Simon W. Reader, Karen E. Johnston, Diego Carnevale, Chris J. Pickard and Sharon E. Ashbrook

Solid-State NMR Investigation into Local Structure and Order in the Aluminophosphate STA-2

Valerie R. Seymour, Maria Castro, Paul A. Wright, John M. Griffin, Sharon E. Ashbrook

Gallophosphates: Synthesis and Measurement of 31P Shielding Tensors

Emily McHale, Daniel M. Dawson and Sharon E. Ashbrook

Understanding Structure, Disorder and Bonding in Inner-Earth Minerals using Solid-State NMR and First-Principles DFT Calculations

John M. Griffin, Andrew J. Berry, Stephen Wimperis, Jonathan R. Yates, Sharon E. Ashbrook

Structure and Disorder in Y2Sn2–xZrxO7 Pyrochlore Ceramics: MAS NMR and First-Principles Calculations

Rachael Crowe, Martin R. Mitchell, Chris J. Pickard, Karl R .Whittle, Sharon E. Ashbrook

Congratulations to Rachael and Emily who gave very successful presentations on their undergraduate research projects!

Papers have also been accepted this month with St Andrews collaborators Professor Russell Morris (Nature Chemistry) and Professor Derek Woollins (Angewandte Chemie). Thanks to John for his hard work on both of these papers. See the Publications page for more details.

John visited the UK 850 MHz facility on 24th - 28th March to carry out 1H-17O heteronuclear correlation experiments on inner Earth minerals. The results were excellent and John is aiming to publish this work in the near future.

February 2011

This month the group was visited by Professor Gillian Goward, from McMaster University in Hamilton, Ontario, who is spending her sabbatical time in the group of Professor Clare Grey in Cambridge. Gillian spent some time speaking with the group about what they were doing, and also gave a school seminar on her recent work on the investigation of energy materials using solid-state NMR.

Also this month Karen’s paper “93Nb NMR and DFT Investigation of the Polymorphs of NaNbO3”, was accepted for publication in Phys. Chem. Chem. Phys. See the Publications page for more details.

The group had two visits to the UK 850 MHz solid-state NMR facility, based at the University of Warwick, this month. Valerie and Daniel spent four days at the facility, performing 45Sc MQMAS NMR experiments on Sc-based MOFs, in collaboration with the Wright group here in St Andrews. John and Valerie also spent time doing 17O DOR in collaboration with Professor Russell Morris.

January 2011

Also this month Martin’s paper “119Sn MAS NMR and First-Principles Calculations for the Investigation of Disorder in Stannate Pyrochlores”, appeared in Phys. Chem. Chem. Phys. Papers have also been accepted with collaborators in Italy and with Professor Steven Brown in Warwick, as has Valerie’s work in collaboration with Professor Paul Wright. See the Publications page for more details.