News 2012

 
December 2012 The group has attended a number of conferences this month. Sharon, Daniel, Martin P, Scott and Henri went to the BRSG and NMRDG Christmas meetings in London on 11th/12th December. At the NMRDG Meeting Scott gave his first conference presentation entitled “Exploiting the 31P Chemical Shift Anisotropy of Aluminophosphates”. Sharon attended the joint CCP5/CCP-NC Meeting on disorder in Abingdon the week before Christmas where she gave a short presentation on the group’s computational work. Scott, Paula and Martin P also attended the RSC Solid-State Chemistry Meeting in St Andrews in the same week.  The Magnetic Resonance group Christmas dinner was held at the Doll’s House Restaurant in St Andrews on the 6th Dec. Click here for photos. Daniel’s paper “High-Resolution Solid-State 13C NMR Spectroscopy of the Paramagnetic Metal–Organic Frameworks, STAM-1 and HKUST-1” is now published in Phys. Chem. Chem. Phys. See the Publications page for more details. November 2012 Sharon has visited both the University of York and the University of Oxford to give departmental seminars this month. Her trip to Oxford enabled her to catch up with current collaborators, past colleagues and tutors from her time there at university.  Congratulations to Dr Martin Mitchell who successfully passed his PhD viva with Professor Steven Brown (Warwick) and Dr Finlay Morrison (St Andrews) this month. His thesis focussed upon the investigation (using multinuclear NMR methods and first-principles calculations) of ceramic materials of interest for the encapsulation of radioactive waste. Martin will be graduating in the summer. Congratulations! Sharon and John’s review on GIPAW calculations, with collaborators Chris Pickard, Jonathan Yates, Christel Gervais and Christian Bonhomme, was published this month in Chem. Rev. (DOI 10.1021/cr300108a). Also accepted for publication in Phys. Chem. Chem. Phys. this month is Daniel’s recent work on Cu-based MOFs. This work, with collaborators Russell Morris and Iain Smellie, uses isotopic labelling of organic linker molecules to enable assignment of 13C NMR spectra of paramagnetic MOFs. See Publications page for more details.  Scott spent six days at the UK 850 MHz Solid-State NMR Facility in Warwick this month, carrying out experiments to measure 31P CSAs of AlPOs. Daniel also travelled to this facility towards the end of the month to carry out some experiments on Cu-MOFs and also some work with collaborator Richard Walton. October 2012 This month the group was visited by Dr Barbara Montanari, who provides the STFC support for the recent EPSRC Collaborative Computational Project for NMR Crystallography (CCP-NC) award, for which Sharon is a member of the working group. See here for more details of the project. Barbara was able to chat with members of the group about their computational work and point out possibilities for future collaboration. September 2012 We welcome some new faces in the group this month - Henri and Paula who start their PhD studies in the Ashbrook group. Paula is jointly supervised by Professor Derek Woollins. In addition, the group is joined by three undergraduate project students - Emily, Ian and Laurie who are all studying for joint degrees in Chemistry and Maths. Click on their names to see more about the new group members. Emily will be working on the ionothermal synthesis of 17O-enriched guest-loaded phosphates and characterisation by NMR spectroscopy. Ian is working alongside Scott using 17O NMR to investigate ceramic materials proposed for waste encapsulation and Laurie will be extending Daniel’s recent work on gallium phosphate frameworks. The group is also joined by Harriet who is working on her undergraduate project with Dr Iain Smellie, in collaboration with the Ashbrook and Morris groups. Collaborative work by John (on 77Se NMR of organoselenium compounds) with the Woollins group has been accepted for publication in Inorg. Chem. August 2012  Sharon was awarded the Royal Society of Edinburgh Makdougall Brisbane Medal this month, awarded for excellent achievement by early career researchers in the physical sciences.  Valerie returned to the group this month as a postdoctoral researcher, funded by the Leverhulme Trust in collaboration with Professor Russell Morris. Valerie will be working on the ionothermal synthesis of 17O-enriched microporous frameworks, their drug loading and characterisation by solid-state NMR spectroscopy. Welcome back! Martin Peel spent time at the UK 850 MHz Solid-State NMR Facility in Warwick this month, performing experiments on niobate-based ferroelectric perovskites. Daniel and John’s paper with collaborators Richard Walton (Warwick) and Stephen Wimperis (Glasgow) on the phase transitions in a microporous Gallium phosphate was published in J. Phys. Chem. C this month. This month also saw the publication of a paper in J. Am. Chem. Soc. by collaborator Melinda Duer from Cambridge to which John and Sharon were contributing authors. See the Publication page for further details. July 2012  Sharon, Scott and Daniel attended the Solid-State NMR Symposium of the 56th Rocky Mountain Conference on Magnetic Resonance, July 13-17, 2014 at the Copper Conference Centre in Copper Mountain, Colorado. As part of the organising committee Sharon chaired a session and she also gave a talk entitled “Hunting for Hydrogen in Wadsleyite: Multinuclear Solid-State NMR and First-Principles Calculations”, while Daniel and Scott presented posters. Congratulations to Daniel who was awarded one of the conference poster prizes of $300. During the pre-conference Bruker users meeting Daniel also gave a talk on his recent work entitled “13C NMR Investigation of Paramagnetic Metal-Organic Frameworks”. June 2012 Members of the group have attended a number of conferences this month.  Scott and Daniel attended the NMRDG postgraduate meeting in Bristol. Daniel gave a talk entitled “Solid-State 13C NMR Investigation of Paramagnetic Metal-Organic Frameworks”. Scott presented a poster on his work investigating 31P CSA in AlPOs, for which he was awarded the poster prize. Congratulations to Scott! On 4/5th June all of the group participated in the Transforming Materials Conference held in St Andrews, which included a number of highly-regarded speakers. Sharon gave a talk in this meeting entitled “Structure, Order and Dynamics in High-Pressure Silicates: Multinuclear NMR and First-Principles Calculations”. The group also attended the Second Annual Meeting of the St Andrews Centre for Magnetic Resonance on the 7-8th June. The event comprised a poster session, a day of talks on NMR, EPR and computation and a conference dinner. Dr Paul Hodgkinson from the University of Durham gave the plenary lecture on solid-state NMR. From the group, Daniel gave a talk entitled “Solid-State 13C NMR Investigation of Paramagnetic Metal-Organic Frameworks” and the following posters were presented: Hydration-Induced Phase Transitions in the Aluminophosphate AlPO-53 Daniel M. Dawson, Richard I. Walton, Stephen Wimperis and Sharon E. Ashbrook A Solid-State NMR and High-Resolution Diffraction Investigation of Niobate Perovskites Martin Peel, Philip Lightfoot and Sharon E. Ashbrook Investigating Disorder in Ceramic Wasteforms using MAS NMR and First-Principles Calculations Martin R. Mitchell, Simon W. Reader, Diego Carnevale 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 Investigating the 31P CSA of Aluminophosphates by First-Principles Calculations and 2D CSA-Amplified PASS Experiments Scott Sneddon, Daniel M. Dawson, Martin R. Mitchell and Sharon E. Ashbrook Hunting for Hydrogen in Wadsleyite: Multinuclear Solid-State NMR and First-Principles Calculations Sharon E. Ashbrook, John M. Griffin, Andrew J. Berry and Stephen Wimperis, Solid-State 13C NMR Investigation of Paramagnetic Metal-Organic Frameworks Lauren E. Jamieson, Daniel M. Dawson, Iain A. Smellie, Romain Cadou, Russell E. Morris and Sharon E. Ashbrook Sharon attended the annual ScotCHEM Computational Chemistry Symposium held in Glasgow on 14th June and presented a poster about our recent work on the hydration of Wadsleyite. Martin Peel’s paper entitled “New Twists on the Perovskite Theme: Crystal Structures of the Elusive Phases R and S of NaNbO3” was published this month in Inorg. Chem. See the Publications page for more details. Congratulations to Martin.  Congratulations to recent and former project students Lauren Jamieson, Olivia Steward and Emily McHale, who graduated this month. Lauren was awarded a number of prizes, including one for the best Physical Chemistry project, for her work with the group. Lauren was also awarded the university Miller Prize for the best graduating student in the sciences. We wish Lauren and Emily the best of luck as they start PhD research in Edinburgh in September, and wish Olivia well for her new job in Canada. May 2012  This month the group said goodbye to John Griffin, who has a new position at the University of Cambridge, in the group of Professor Clare Grey. John made an amazing contribution to the group during his time in St Andrews, both scientifically and socially and he will be missed by everyone. We wish him good luck for his new job. Sharon visited the University of Cambridge at the end of May to give her RSC Marlow Award lecture, entitled “Structure and Disorder in Solids: Multinuclear NMR and First-Principles Calculations”. During her visit she had time to visit the Grey group and to catch up with collaborator Melinda Duer and her group. She was also able to see how John was settling in, in his new job. April 2012  John’s paper “Ionothermal 17O Enrichment of Oxides using Microlitre Quantities of Labelled Water” has been accepted for publication in Chemical Science. The work was in collaboration with Professor Russell Morris. This work was also featured in the web edition of Chemistry World (click here for the link to the article). Watch out for the print edition next month! Lauren’s report on “Solid-State 13C NMR Investigation of Paramagnetic MOFs”, and Olivia ‘s report entitled “An Investigation into the 17O Enrichment of Framework Materials for Characterisation using Solid-State NMR Spectroscopy” were recently submitted as they completed their undergraduate honours projects this month. Good luck to them both in their last set of exams. March 2012  The group attended the UK 850 MHz solid-state NMR facility annual symposium at the University of Warwick. Valerie gave a well-received talk entitled “Solid-State NMR Investigation into Local Structure and Order in the Aluminophosphate STA-2”. February 2012 John spent a week at the UK 850 MHz Solid-State NMR Facility in Warwick this month, performing 17O DOR and MQMAS experiments on microporous materials, for a project in collaboration with Professor Russell Morris, St Andrews. Scott also spent time at the University of Warwick in February, working with Professor Richard Walton on the synthesis of aluminophosphates. January 2012 John, Sharon and Scott spent some time at the 850 MHz Solid-State NMR Facility in Warwick this month, working with collaborator Richard Walton. Martin’s paper “Exploiting the Chemical Shielding Anisotropy to Probe Structure and Disorder in Ceramics: 89Y MAS NMR and First-Principles Calculations” with collaborators Robin Orr (NNL), Karl Whittle (ANSTO) and ex-group member Diego Carnevale was accepted for publication in J. Phys. Chem. C. Collaborative work by John with Professor Paul Wright’s group in St Andrews, has been accepted for publication in Microporous and Mesoporous Materials. See the Publications page for more details. 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