UCL Chemistry NEWSLETTER...UCL Chemistry NEWSLETTER UCL DEPARTMENT OF CHEMISTRY 1. Introduction 2. Staff Highlights and News 3. Student Highlights and News 4. Alumni Matters 5. Grants

UCL Chemistry NEWSLETTER

UCL DEPARTMENT OF CHEMISTRY

1. Introduction

2.StaffHighlightsandNews

3.StudentHighlightsandNews

4.AlumniMatters

5.GrantsandContracts

6.Publications

7.Staff

Contents

NEWSLETTER 2012

ChemUCL 2012

IntroductionMany thanks go to Nicola Best for organising this year’s newsletter and to Tracy Hackney at UCL Learning & Media Services for her help. We hope this newsletter gives a flavour of the exciting chemistry and family atmosphere achieved in the department. It is not an exhaustive document but can provide a number of contact points to the wide variety of activity that occurs in the department.

Welcome to the newsletter. This year has been an exciting one in the Chemistry Department. We have continued to produce excellent research across all areas from understanding protein structure, new flame electrochemical routes for detecting pollen, new routes to capture carbon dioxide and devices to harness sunlight to split water. The department has continued to grow in size with the taught masters intake doubling and the number of postgraduate students well over 200; one of the highest in the college. Further we have over 380 undergraduates; not counting the natural sciences and biology teaching. Indeed this years intake of 120 chemistry undergraduates average better than AAA at A-level. Staff have strived and achieved excellence in many aspects of teaching and research. This is supported by a dedicated administrative team lead by Liz Read.

Chemistry has also fully embraced the enterprise agenda with a very wide range of activities including licences, materials supply agreements and patents. Indeed the department was awarded three of the four university enterprise awards to look at commercialisation of research. This has been spearheaded by Prof Jawwad Darr, the departments KT Champion and fostered by Prof Steve Caddick (VP Enterprise).

Research income through grants awarded has been strong this year; Chemistry has an EPSRC portfolio over £33M, as well as significant funding from Industry, ERC, EU, MRC and BBSRC sources. Maintaining Ph.D. numbers will be a challenge in the future due to research council changes, however, the department will have over 15 new Ph.D. students through the colleges impact scheme and will admit 64 new PhD / EngD students this year. Furthermore the publishing culture in the department has taken a shift, in part due to the REF exercise, towards high impact journals.

The department is also undergoing marked change in personal with the retirement of some long serving staff. David Knapp takes on retirement in September after over 40 years in the department. He has been a particular stalwart who will be hard to replace, encouraging all staff, always ready to help and also with an eye to help newly appointed staff get established. Robyn and Willie Motherwell also step down. Robyn has been an excellent Safety Officer for the department, handling crisis with calm assurances; even to putting out small scale fires herself. William has been appointed as an Emeritus Professor and promises me that he will generate some single author papers during his retirement as he plans to return the bench - students watch out for your glassware. We thank him for his guiding hand of the organic section over the last twenty years.

The department has been pushing the energy saving “green” agenda within college spearheaded by Prof Sella and John Hill who have managed to cut the departments water usage by 70% in the last year - a saving of over two Olympic sized swimming pools and ca £50K.

By Professor Ivan Parkin

2 3UCL Chemistry NEWSLETTER UCL Chemistry NEWSLETTER

STAFF HIGHLIGHTS AND NEWSSTAFF HIGHLIGHTS AND NEWS

New Starters Dr Rachael Hazael Research Associate

Dr Kevin Douglas Administrator

Dr Leanne Bloor Research Assistant

Dr Joao Nunes Research Associate

Dr Lev Shamardin Research Associate

Dr Andrew Logsdail Research Assistant

Dr Yu Zhang Research Associate

Dr Srinivas Gadipelli Research Associate

Miss Dika Thapa Magar Centre for Computational Science Administrator

Dr Samantha Gan CLMS Administrator

Dr Benjamin Cowper Research Associate

Mr Mathieu Sala Marie Curie Trainee

Mr Garikoitz Balerdi Villanueva Marie Curie Trainee

Dr Fabrizia Foglia Research Associate

Dr Hugh Martin Research Associate

Dr Colin Crick Research Associate

Dr David Grinter Research Associate

Dr Chi Ming Yim Research Associate

Dr James Hetherington Research Associate

Dr Jonathan Burns Research Associate

Dr Andrew Kerridge EPSRC Fellow

Dr Yiwen Wang Research Associate

Dr Sanjay Sathasivam Research Associate

Dr Charlie Dunnill Research Fellow

Dr Chi Lun Pang Lab Manager/UHV Scanning Probe Microscopy Scientist

Dr David Scanlon Research Fellow

Dr Devis Di Tommaso RS Industrial Fellow

Dr Fabrizia Foglia Research Associate

Dr Kaboutar Babaahmady Research Associate

Mr Harpal Sandhu Mechanical Workshop Technician

Miss Annapaula Correia Research Technician

Dr Federico Musso Research Associate

Dr Kris Page Research Associate

LeaversDr David Pugh Research Associate

Dr Valerie Pons Administrator

Dr Stella Vallejos Vargas Research Assistant

Dr Mark Roydhouse Research Associate

Dr Sandy Desrat Research Associate

Dr Edward Bailey Research Associate

Dr Yan Zhang Research Associate

Mr Harpal Sandhu Mechanical Workshop Technician

Dr Robyn Hay Motherwell Departmental Safety Officer

Professor William Motherwell Professor of Organic Chemistry & Chemical Biology

Mr Dave Knapp Technical Services Manager

Dr Christina Mellor Centre for Computational Science Administrator

Dr Lisa Haigh Mass Spectrometry Technician

Dr Kerry Simmance KTS Fellow

Dr Chris Tighe Research Associate

Dr Richard Butler Research Associate

Ms Katharina Welser Research Associate

Dr Florian Schiffman Research Associate

Dr Raul Quesada Cabrera Research Associate

Mrs Madiha Sajid Assistant Administrator (Teaching)

Dr Emma Hadzifejzovic Research Associate

Dr Doris Elfriede Braun Research Associate

Dr Kevin Douglas Administrator

Mr Joao Nunes Research Associate

Mr Thomsa Pesnot Research Associate

Mr Ben Hall Research Associate

Mr Garikoitz Balerdi Research Associate

Mr Davis Davies Research Associate

Mr Richard Fitzmaurice Senior Associate and Laboratory Manager

Dr Dominik DaisenbergerResearch Associate

Mr Mr Len Parrish Electronics Officer

Dr Sanjayan Sathasivam Research Associate

Dr Oliver Henrich Research Associate

Miss Dika Magar Thapa Centre for Computational Science Administrator

Dr Andreas Kafizas Research Associate

Dr Matthew Habgood Ramsay Fellow

PromotionsPromotion to ProfessorAlethea TaborProfessor in Organic Chemistry and Chemical Biology

Research areas of interest include:• Chemical Biology• Confirmationally constrained peptides• Lantibiotics• Non-viral gene therapy

Alethea has made seminal contributions to the organic synthesis of peptides or unusual structure in particular the lipid binding of the lantibiotic nisin.

Promotion to Reader

Ben SlaterReader in Computational Chemistry

Research areas of interest include:• Computational Chemistry• Ab-initio and pair potential simulations• Surface chemistry and crystal growth processes • Nanoporous materials science – zeolites and MOFs• Water ice structure and reactivity

Ben has excelled in the field of ab-initio and force field approached for looking at the structure of materials, in particular to look at what happens at interfaces.

Chemistry’s New ClusterWhilst such titles are normally followed by the exploits of inorganic chemists, 2011-12 sees the dawn of a new computing facility within the department. The new supercomputer, known as the IB-Server, is the result of a 7 research group collaboration with resident computing officer Dr Jörg Saßmannshausen. The project, begun in 2010, allows group members sole access to 420 cores with fast ‘Infiniband’ connections, dramatically shortening calculation times and enlarging the molecules and systems that can be investigated.

IB-Server joins the 5 pre-existing chemistry computer clusters in calculation for a wide range of projects. UCL has a long and excellent research record in computational chemistry, from crystal structure prediction (Professor Sally Price), to the modelling of selectively oxidative catalytic surfaces (Professor Nora de Leeuw). The impacts in terms of theoretical understanding, programming and contributions to on-going experimental investigations have been significant. Countless other computational researchers will benefit from IB-Server but the machine should also have a wider impact. As Dr Saßmannshausen explains, computational chemistry is a useful tool at the disposal of the whole department. Not only can computational screening highlight areas for further experimental research, but modelling allows insight into sometimes ‘unintelligible spectroscopic data’.

The cluster itself comprises of 40 boxes each housing 4 nodes, with each node having 4 dual core ‘Intel L5630’ processors. The key feature though is a low latency ‘Infiniband’ connection allowing swift transfer of data between nodes. The effect of the connection is exemplified by the recent benchmark test carried out using the CP2K code; on the gigabit network a standard calculation took two and a half days, whereas the new IB-Server machine reduces the calculation time to less than 12 hours. Benchmark test results also placed UCL chemistry computers above ‘HECToR’, the UK’s leading academic computational research facility. Practically, the reduction in calculation time will greatly increase throughput for parallelised codes such as ‘VASP’, ‘CASTEP’ and ‘Quantum ESPRESSO’ (all implementations of Density Functional Theory) and will allow much more challenging systems to be studied.

As use of the departmental clusters increases, Jörg’s role in keeping the machines functioning correctly will be supplemented by consolidating the data backup system and providing areas for the department’s keen code writers to store programming projects. One single entry point for the UCL computational chemistry community to access programs and support for new users are also being considered. In the meantime, chemists needing a chemist’s advice on programs, implementation and hardware have expert help available.

By Jane Yates


STAFF HIGHLIGHTS AND NEWS STAFF HIGHLIGHTS AND NEWS

Our new academic who featured in last years Newsletter, Dr Matthew Powner, struck gold at a recent competition in the House of Commons, for his excellence in chemistry research today and walked away with the top prize of £3,000 prize.

On Monday 13th March 2012, Matthew presented his chemistry research to dozens of politicians and a panel of expert judges, as part of the poster competition SET for Britain. His research, which tries to understand how the processes behind genetics can be initiated in non-organic material, was judged against 29 other shortlisted researchers’ work and came out on top.

Matthew explained that he was proud to have won. He said: “The research I undertake is fundamental research and it makes me proud to see something like this come out on top, at a time when there’s such a big drive for research to deliver fast financial rewards.”

SET for Britain is a poster competition which is held in the House of Commons. It aims to help politicians understand more about the UK’s thriving science and engineering base and rewards some of the strongest scientific and engineering research being undertaken in the UK. This competition involves ~180 early stage or early career researchers and is judged by professional and academic experts. All presenters are entered into either the engineering, the biological and biomedical sciences, the physical sciences (chemistry), or the physical sciences (physics) session, depending on their specialism. Each session results in the reward of Bronze, Silver and Gold certificates.

The Parliamentary and Scientific Committee run the event in collaboration with The Royal Academy of Engineering, The Institute of Physics, the Society of Biology, The Royal Society of Chemistry, the Physiological Society, the Wellcome Trust and the Society of Chemical Industry, with financial support from BP, Airbus/EADS, The Institution of Engineering and Technology, AgChem Access, Oxford Instruments, IBMS and GE Hitachi.

Further information on this award can be found at http://www.rsc.org/AboutUs/News/PressReleases/2012/SET-for-Britain-2012.asp

UCL Researcher Strikes Gold

From left to right: Andrew Millar (MP), Professor David Phillips, Dr Matthew Powner and Ellen Williams

The Dean of Faculty of Mathematical and Physical Sciences: Professor Richard Catlow has been reappointed for a further term to 31 August 2014.

From the Conservative Party Conference (dated 03/10/11), a welcome announcement by the Chancellor, George Osborne, of investment in science, in the form of £145m to be invested to “make the UK a leader in supercomputing”, a project in which UCL’s Professor Peter Coveney has played a major part; and a further £50m will be used to start a Graphene Globe Research and Technology Hub building on the Nobel-prize winning work undertaken by two Russian scientists now based at Manchester University.

Professor Ronald Gillespie was awarded the Order of Canada in 2007. Established in 1967 by Her Majesty Queen Elizabeth II, the Order of Canada is the centrepiece of Canada’s honours system and recognizes a lifetime of outstanding achievement, dedication to the community and service to the nation. The Order recognizes people in all sectors of Canadian society. Their contributions are varied, yet they have all enriched the lives of others and made a difference to this country.

Congratulations goes to Professor Andrea Sella on his election as an honorary fellow of the British Science Association.

To a meeting of the NZ Universities Graduates Association addressed by UCL’s Emeritus Professor Robin Clark on the theme of “Science meets Art”. He outlined how scientific methods, notably light scattering ones, have been developed at UCL for the detection and identification of pigments and dyes on artwork and archaeological artefacts. This adds key information relevant to artists’ palettes at different periods, in particular to the identification – clearly, rapidly and unambiguously – of forgeries. The talk was illustrated with reference to the Lindisfarne Gospels, the Gutenberg Bibles and other priceless items, along with other items that had been shown up as forgeries.

Professor Robin Clark conferred with the Directors of the Jussieau and Louvre scientific laboratories in Paris on 24 January and spoke as Franklin-Lavoisier Medallist at the Annual Meeting of the Maison de la Chimie in Paris on 25 January 2012.

An item on the BBC website reports that students and enthusiasts attending a recording for Radio 4 have probably seen a new state of matter only recently discovered. They were at a demonstration lecture at UCL by Professor Andrea Sella (UCL Chemistry) being recorded for Spooklights on Radio 4. The state of matter is a plasma like those in conventional nuclear fusion tests, but at higher densities. But far from needing expensive apparatus, the conditions can be achieved in a simple glass tube containing a routine liquid, costing around £10: “Professor Sella demonstrated a phenomenon called sonoluminescence - flashes of light created by collapsing bubbles in a fluid. The flashes are extraordinarily faint, but in the darkened auditorium, those attending could see the evanescent sparks quite clearly.” The report adds that physicist Professor Seth Putterman of UCLA has also long been trying to understand the precise source of the light. Judging from its intensity and characteristics, the light demands a source containing billions upon billions of free electrons. He realised earlier this year is that under these peculiar circumstances a kind of electrical cascade can take place. If a few electrons escape the embrace of their home atoms, their field makes it easier for further electrons to escape, and so on until the entire bubble interior has become ionised. He has confirmed that the conditions in Andrea Sella’s “plink tube” demonstration are precisely those needed to create this new state. This doesn’t meant that nuclear fusion is occurring inside the tubes. No-one has yet succeeded in generating nuclear fusion inside these bubbles. But he is seeking the trick that could boost the parameters by a factor of 10, to get it to the region of fusion.

Professor Robin Clark, Chairman of the University of Canterbury Trust (UK Branch) and Chairman NZ Universities Graduates’ Association (UK Branch), met several times in the the period 7-17 February 2012 with Jeff Field (the University of Canterbury’s Registrar), Graeme Steven (Alumni and Development Manager), and Brian Mann (former Chancellor) in Christchurch, NZ, and also with Margaret Austin (former Minister of Science in NZ) to discuss the distribution of funds raised in the UK by scholarship appeals for new applicants to the University of Canterbury. This is in response to the large number of earthquakes (>10000) in Christchurch over the past 18 months. He also had a meeting with Simon Leese, Headmaster of Christ’s College, on the earthquake damage to the school and on what steps have been taken to restabilise many buildings.

Colin Bedford, Emeritus Researcher, was awarded his DSc by Glasgow University in March 2011 for a thesis entitled Studies in Bioorganic Chemistry, the major topic of which being Toxicological Chemistry and Biochemistry, reflecting the fourteen years he spent at Shell Research’s Toxicological Laboratory, Sittingbourne, Kent.


STAFF HIGHLIGHTS AND NEWS

It’s hard to believe that it’s been five years since I arrived at UCL as an RCUK Fellow. I can still remember the slightly overwhelming feeling of being confronted with an empty lab, a lecturing timetable and the expectation that I would now go ahead and start my career as an independent researcher. These early years in academia are a strange mixture of rewards and challenges, and I feel very lucky to have negotiated them in UCL.

Perhaps the biggest obstacle facing any independent researcher is that of raising funds to continue one’s research. This involves a number of skills and attributes: the ability to explain clearly the value of one’s research to funding bodies, a nose for sniffing out new and underutilised sources of funding and, in the current economic climate, the capacity to deal with the inevitable rejections which follow one’s applications. But for those who are minded to pursue a career in academic science, the rewards should not be undersold: pursuing and publishing one’s own research, talking to colleagues around the world and contributing to our understanding of fundamental scientific phenomena – these are wonderful aspects to a career in academic science which cannot be replicated anywhere else.

I have been fortunate enough to receive funding from the Royal Society, the Leverhulme Trust and the US Office of Naval Research, amongst others. This has allowed me recruit my research team of group of 1 PhD student and 2 post-doctoral researchers. Together we have been pursuing the different strands of my research, which primarily concerns ionic liquids – salts which are liquid under ambient conditions – and their properties as electrolytes and in thin films. We carry out experiments to discover how the ions are organised in the few layers adjacent to a solid surface and how their properties differ from the bulk liquid. One important application of this work is the development of supercapacitors for energy storage and regeneration during breaking.

The most exciting event this academic year, however, has been the birth of my first child – Rosa – in September 2011. Returning to work from maternity leave has been made much easier by my receipt of a UCL ‘post-break award’: funding which is designed to assist with the transition back to work after a career break. This has allowed me leave from teaching duties along with assistance for childcare at conferences. This summer I will be presenting our research at a Gordon Research Conference in Maine and at the annual meeting of the International Society of Electrochemistry in Prague, so Rosa will be a seasoned conferee before her first birthday!

I’ll be leaving UCL this summer, to take up a position as a University Lecturer in the Department of Chemistry in Oxford, together with a Tutorial Fellowship at Trinity College. UCL has been a wonderfully supportive and stimulating environment in which to begin my career, and I am very sad to be leaving my colleagues and students. But I look forward to continuing the collaborations and conversations that we have built up in future years.

Life at UCL By Dr Susan PerkinThe previous year was a very busy year for me. On the one hand, there was the technical support which I delivered. I spent quite some time to upgrade the existing five clusters to a more modern operating system (Debian Linux, codename ‘squeeze’). Furthermore, the planning and installation of the new cluster with a fast interconnect (‘InfiniBand’) was accomplished as well. Right now the department’s computational clusters have in sum 1086 cores, hence the title.

A core is basically that part of the CPU which does all the work. In days gone by a CPU simply hosted one core but modern CPUs can host up to 12 cores. But there are more achievements; most of them were hidden from most users. For example; the upgrade of the existing backup system for the clusters. Now all the clusters are being backed up so users can retrieve accidentally deleted data provided the data is from the previous day.

With the help of ISD we are currently setting up an archive system. Here the research group leaders can store data locally for easy access and eventually this data can be moved into the (currently being installed) College archive system. In collaboration with ISD, I am now the local contact person for Legion. The idea here is to help local users with the local problems they might encounter when using the cluster. Similar to the departmental clusters, I can install programs on Legion now which hopefully will help the researchers to a simplified use of Legion. This role is quite recent and I am still growing into it.

There is of course research going on as well. Research not only in terms of chemistry but also in the development of new code which does the computation of chemical problems. For this researchers need, the latest tools to do that and over the summer, I am installing a test cluster for exactly that purpose: to test out code with different compilers and libraries. The code development means also some kind of subversion and that is part of the to-be-installed test cluster project.

On the other hand there is the chemistry side of research. As a fully trained chemist, I am still doing some research and I was quite lucky (and very happy indeed) to get the front Cover Page of a Dalton issue with my Perspective contribution entitled ‘Quo Vadis, agostic bonding?’. Meanwhile the answer can be given here: it goes into the Oxford Dictionary as Prof. M. L. H. Green told me in a private communication. This Perspective is a bit of a reflection of how agostic bonding has developed over the last decades: from just a curiosity into a really powerful concept of bonding. For this, the combination of spectroscopy (NMR, x-ray), new compound (Chemistry) and modern computational methods in Molecular Modelling (DFT, Bader Analysis, NBO) were essential, and this combination of methods are my current research interest as well.

In any case, it was a very busy year for me and I would like to take the opportunity to thank all the people who helped me along the way, my colleagues in the technical support and ISD on one hand and the academic colleagues for their help with my research on the other hand.

By Dr Jörg Saßmannshausen.

On 24th October 2011 the Chemistry Department was evacuated after a spill of vanadium tetrachloride – a volatile, aggressive oxidant that readily reacts with water to create hydrochloric acid, a highly corrosive compound which is harmful if inhaled. The area was sealed off to make way for the emergency services as standard ventilation procedures were followed. The spill occurred on the 3rd floor, which houses the Materials Chemistry Centre.

Everybody followed the evacuation procedure and no one was injured. It took the emergency services two hours to clean up before the building was deemed safe to return.

By Nicola Best

Toxic Spill Closes Chemistry Building

STAFF HIGHLIGHTS AND NEWS

The 1086 The ‘Laser Lock’ Device Professor Ivan Parkin and Professor Mike Wilson (Professor of Microbiology, Eastman Dental Institute) have designed a ground-breaking catheter that uses a laser to “lock out” and destroy bacteria responsible for one of the most common forms of hospital infections. The team devised a means of using light-sensitive agents embedded in the plastic tubing of the catheter to block bacteria from travelling into a patient’s urinary tract. The use of a catheter, which is interested into the patient to drain or administer fluid, is thought to cause more than 20 per cent of all hospital-acquired infections. The ‘laser lock’ device is the result of more than five years work, supported by grants from the Medical Research Council and the Biotechnology and Biological Science Research Council. The prototype is currently being worked on for completing by early 2013, when pre-clinical safety testing will start. Clinical trials will then follow a few months later.

By Nicola Best


STUDENT HIGHLIGHTS & NEWS

UNDERGRADUATE DEGREESMany congratulations go to the following Undergraduate Students who graduated with a First Class Degree from Chemistry in 2011/12

YASMINE AL-HAMDANIMSci Chemistry with Mathematics

KASRA AMINI MSci Chemistry with Mathematics

ROSIE BANNISTERBSc Chemistry with Mathematics

JACK BESWICKMSci Chemistry

BEN BLACKBURNMSci Chemistry

CHRIS BOWMANBSc Chemistry

KATHRYN BRADLEYMSci Chemistry

JAY BULLENMSci Chemistry

ADAM COGGINSMSci Chemistry

ZILU FENGMSci Chemistry with Mathematics

SAMANTHA GIBSONMSci Medicinal Chemistry

ANNA GOULDMSci Chemistry

TOMOS HARRISBSc Chemistry

DARRYL HILLMSci Chemistry

PAUL KOLEOSOBSc Chemistry

HANNO KOSSENMSci Chemistry

KATHERINE LAUBSc Chemistry

CHRISTOPHE LYNCHMSci Chemistry with a European Language

CONOR MCKEEVER MSci Chemistry

ZAKIRIN MIAMSci Chemistry

ANTHONY OVERYMSci Chemistry

PARRUNG PHOLPIPATTANAPONGBSc Chemistry with Management Studies

THANASAK SATHITWITAYAKULBSc Chemistry

YING SOONBSc Chemistry

ANDREW TRANTERMSci Chemical Physics

JAMES VALEMSci Chemistry

JINGYI WANGBSc Chemistry

RONA WATSONMSci Chemistry with Mathematics

JOSEPH WELLINGTONMSci Chemistry

MSc DEGREE’SKA LO CHIMSc Materials for Energy and Environment

MARIA DEVETZOGLOUMSc Materials for Energy and Environment

DANIEL MALONEYMSc Materials for Energy and Environment

JENNIFER PASSMSc Materials for Energy and Environment

PANAGIOTA PELEJANAKIMSc Materials for Energy and Environment

ARUN ROAMSc Materials for Energy and Environment

ALI SHEHUMSc Materials for Energy and Environment

FENG TAOMSc Materials for Energy and Environment

ADEOLA THOMPSONMSc Materials for Energy and Environment

JOLIE WUMSc Materials for Energy and Environment

MENG YONGMSc Materials for Energy and Environment

MRes DEGREE’S BEN AHMADY Simulations of crodafosTM bilayers(Supervisor: Nora de Leeuw)

LIAM BENNETTRedox properties of cerium oxide: a comparative study of F-block oxides and their oxygen storage capacities(Supervisor: Glenn Jones)

SAMUEL BRADLEY Modelling the Pt/HfO2 interface for nanoelectronic switching applications(Supervisor: Alex Shluger)

MARIAN BREUER Thermodynamics of electron flow in the bacterial decaheme cytochrome MtrF(Supervisor: Jochen Blumberger)

YEE TIEH CHOW Structural prediction of Nnaoclusters using Genetic Algorithm and basin hopping methods(Supervisor: Scott Woodley)

THOMAS DALEYMesoporous titanium dioxide: Development of a mesoporous support for heterogeneous catalysis(Supervisor: Gopinathan Sankar)

CHRISTOPHER DOWNING Ab initio studies of zinc oxide, its polar surfaces and their defects(Supervisor: Richard Catlow)

TOMIWA OREOLUWA ERINOSHOThe relative roles of iron oxides, iron oxyhydroxides and polysulphides in the electrochemical reduction of CO2(Supervisor: Katherine Holt)

CLYDE FARE An Ab-initio investigation of the electronic structure of neutral vacancies of Ca2AlO3Cl with respect to electride like behaviour(Supervisor: Peter Sushko)

IMAN HASSANAACVD of nanocomposite antimicrobial surfaces(Supervisor: Claire Carmalt)

HUSN-UBAYDA ISLAMX-ray absorption spectroscopy of iron sulphides(Supervisor: Richard Catlow)

HENRY LANCASHIRE Implantable electrodes for prosthetic control(Supervisor: Gordon Blunn)

MARIANNE MONTEFORTESynthesis of FePt Nanoparticles for the characterisation of the internal structure(Supervisor: Ian Robinson)

ANUPRIYA JAI NAIKMetal oxide semiconductor gas sensors based on nanostructured tungsten oxide(Supervisor: Russell Binions)

CHRIS NASHQuantum phase slips in superconducting nanowires(Supervisor: Paul Warburton)

SACHA NOIMARKThe prevention of catheter-related infections; an alternative approach(Supervisor: Ivan Parkin)

PANAGIOTA PELEKANAKIMn-Doped nanoporous aluminophosphate catalysts for the aerobic oxidation of hydrocarbons-Comparison of different functionals(Supervisor: Richard Catlow)

KAY RIGBYA computational study of the structural and thermodynamical properties of palladium hydride using density functional theory calculations(Supervisor: Nora de Leeuw)

DAVID SANTOS CARBALLALA Atomistic simulations of hydroxamic acid adsorption onto goethite surfaces(Supervisor: Nora de Leeuw)

ALEXANDER M. SMITHStructural and shear forces in molecularly confined liquid films(Supervisor: Susan Perkin)

OGAGA UZOHTowards accurate crystal structure prediction of 2-phenylamino benzoic and tolfenamic acid (Supervisor: Sally Price)

EngD DEGREE’SKATHRYN J GLASER Computational studies of silica(Supervisor Rob Bell)

ZEYNEP KURBAN Electrospun nanostructured composite fibres for hydrogen storage applications(Supervisor: Neal Skipper)

NATALIE NATASHA CADAY MOORE A classical investigation of the dynamics of MgO grain boundaries and an ab initio study of oxygen vacancies in amorphous SiO2(Supervisor: Dorothy Duffy)

PhD DEGREE’S ASMAA AL-BAITAIComputational studies of the interaction of pollutants with iron oxide surfaces(Supervisor: Nora De Leeuw)

SAMUEL ALEXANDER Discovery of Herterometallic layered oxides using solid-state reactions of nano-precursors(Supervisor: Jawwad Darr)

JOSEPHINE ARENDORF A study of some non-covalent functional group-π interactions(Supervisor: William Motherwell)

LEANNE BLOOROn the synthesis and chemical vapour deposition of group 13 precursors towards metal oxide thin films(Supervisor: Claire Carmalt)

MATHILDE BUSSON Towards Neocarzinostatin Chromophore (Supervisor: Stephen Caddick)

JADRANKA BUTORACFemtosecond laser studies of CO and NO on Pd(111)(Supervisor: Helen Fielding

ARMANDO CAZARES ROBLESBiocatalytic approaches to ketodiols and aminodiols (Supervisor: Helen Hailes)

HSIN-YI CHEN Hydrogeneration reactions catalysed by organometallic complexes(Supervisor: Richard Catlow)

VIJAY CHUDASAMAThe use of aerobic aldehyde C-H activation for the construction of C-C and C-N bonds(Supervisor: Stephen Caddick)

ROSS COLMAN Experimental investigations of S=1/2 kagome magnets: the search for quantum spin liquids(Supervisor: Andrew Wills)

COLIN CRICKThe chemistry and CVD of Hydrophobic surfaces(Supervisor: Ivan Parkin)

GARY DOCTORSTowards patient-specific modelling of cerebral blood flow using lattice-Boltzmann methods(Supervisor: Peter Coveney)

KEVIN DOUGLASThe formation, dissociation and reactivity of gaseous ions(Supervisor: Stephen Price)

ADAM ELLWOOD A synthetic approach to the sarain core and development of new thioamide-based methodologies (Supervisor: Michael Porter)

LAURA FENNERMagnetic frustration in insulators and conductors(Supervisor: Andrew Wills)

TOKS FOWOWE Development of a 3-electrode system for gas phase dynamic electrochemistry(Supervisor: Daren Caruana)

RAIMONDAS GALVELISModelling of functional hybrid organic-inorganic materials: from structure to properties(Supervisor: Caroline Mellot-Draznieks)

DAVID GRINTER Surface studies of metal oxide catalysts and ultrathin films(Supervisor: Geoff Thornton)

ADAM HARMAN-CLARKETopological constraints and ordering in model frustrated magnets(Supervisor: Steven Bramwell)

RACHAEL HAZAEL High pressure studies in solid state chemistry and biology(Supervisor: Paul Mcmillan)

LISA HORSFALLStereoselective synthesis of pyrrolidinones via nitro-mannich reaction towards the synthesis of Popolohuanone E(Supervisor: Jim Anderson)

FAVAAD IQBALThe development of novel photoactivatable antagonists for the GABAA receptor(Supervisor: James Baker)

NIZAR ISSA Towards more efficient screening of pharmaceutical cocrystals (Supervisor: Sarah Price)

ANDREAS KAFIZASCombinatorial atmospheric pressure chemical vapour deposition for optimising the functional properties of titania thin-films(Supervisor: Ivan Parkin)

MARTIN MARTISIn situ and ex situ characterization studies of transition metal containing nanoporous catalysts(Supervisor: Gopinathan Sankar)

MOHAMED MATARA computational study of the structure and properties of Titanates and Carbon Nitride(Supervisor: Furio Cora)

JAI MATHARUSurface science of ultrathin metal oxide films(Supervisor: Geoff Thornton)

STUDENT HIGHLIGHTS AND NEWS

UCL Chemistry NEWSLETTER UCL Chemistry NEWSLETTER


MATTHEW PENNYIStudies on enolate directed carbometallation reactions(Supervisor: William Motherwell)

KERRY SIMMANCEThe design and understanding of the mechanism of formation of nanoporous catalytic materials(Supervisor: Gopinathan Sankar)

ALASTAIR SMITHStructural and defect properties of strontium titanate(Supervisor: Richard Catlow)

GYÖRGY SZALÓKIPart I: Synthesis of novel purely planar chiral ferrocenes for asymmetric synthesis Part II: Synthesis of novel azaferrocenylboronic acids(Supervisor: Jim Anderson)

DAVID UNWINInvestigations into electrocatalytic reduction of protons to hydrogen by complexes inspired by the FeFe hydrogenase enzyme active site(Supervisor: Katherine Holt)

QI WANGIA computational study of calcium carbonate(Supervisor: Nora De Leeuw)

MICHAEL WARDReactions of hydrogen and oxygen atoms on interstellar grain analogues(Supervisor: Stephen Price)

CHI YIMScanning probe and spectroscopy studies of rutile TiO2(110)(Supervisor: Geoff Thornton)

2011- 2012 PRIZE WINNERSWe would like to congratulate the following prize winners:

MICHAEL WARDRamsay Medal Winner - This award is in recognition of your outstanding achievement in winning this year’s Ramsay Medal for your presentation titled “Reactions of oxygen and hydrogen atoms with molecular ices of astrophysical interest.”

ANDREAS ISKRA CK Ingold Prize (third year) - For Excellence in Undergraduate Performance

JAMIE SU KIAN TAYCK Ingold Prize (Joint win – second year) - For Excellence in Undergraduate Performance

ANDREAS ISKRACK Ingold Prize - For Excellence in Undergraduate Performance

ROHAN RAJIV MERCHANTCK Ingold Prize (Joint win – second year) - For Excellence in Undergraduate Performance

PATRICIA PEI SHUAN HOCK Ingold Prize (Joint win- second year) - For Excellence in Undergraduate Performance

JUTTA TOSCANO CK Ingold Prize (Joint win – second year) - For Excellence in Undergraduate Performance

JOE BARNETTCK Ingold Prize (Joint win – first year) - For Excellence in Undergraduate Performance

JINGYI WANGCK Ingold Prize (Joint win – first year) - For Excellence in Undergraduate Performance

SEAN KENG RUI CHIACK Ingold Prize (Joint win – first year) - For Excellence in Undergraduate Performance

MOHAMMED AZIZ KHANCK Ingold Prize (Joint win – first year) - For Excellence in Undergraduate Performance

JAMES VALENeil Sharp Prize - For Excellence in theoretical (including computational) Chemistry

ADAM COGGINSTuffnell Prize - For the best student commencing a Ph.D. in the Department of Chemistry, UCL

TRANG TRANTuffnell Prize - For the best student commencing a Ph.D. in the Department of Chemistry, UCL

SAMANTHA GIBSONParke Davis Prize - Excellence in Medicinal Chemistry

RONA WATSONHarry Poole Prize - For Excellence in Physical Chemistry

ANNA GOULD Ronald Gillespie Prize - For best student in Inorganic/Materials Chemistry proceeding to a Ph.D. at UCL

BEN BLACKBURNRonald Nyholm Prize - For Excellence in Inorganic Chemistry

JAMES CUTHBERTSONBadar Prize - For best student commencing a Ph.D. in Organic Chemistry

HANNO KOSSENCharles Vernon Prize - Excellence in Biological Chemistry

ADAM COGGINSFranz Sondheimer Prize - Excellence in Organic Chemistry

FELIX SCHUMACHERApley Prize- For the best abstract for a Ph.D thesis entitled “Functional bridging of protein disulfide bonds with maleimides”.

ATIF ELAHIGSK travel Award - For the best presentation of a Ph.D thesis entitled “Dynamic electrochemistry in flame plasma electrolyte”.

New WorkshopsIn conjunction with UCL outreach, the department held their first ever Junior Masterclasses event. Organised by Milena Wobbe (2nd year PhD), 25 Year 9 students and their parents were introduced to the wonders of dry ice in workshop entitled ‘Carbon Dioxide – the most dangerous molecule in the world?’ The event gained much positive feedback and was repeated at Ricard’s Lodge High School and presented by Peter Merchand (3rd year PhD) as part of a daylong STEM extravaganza.

Milena Wobbe demonstrates the acidity of carbon dioxide to a group of Year 9 students visiting the department for our first Junior M a s t e r c l a s s session in Feb 2012.

Under- and postgraduate chemistry students have also come up with a variety of new and improved workshops. Hazel Kitching and Joe Manzi (2nd year EngDocs) have put together a Magnetism workshop with the help of Laura Fenner demonstrating how iron filings can be found in your breakfast cereal and grapes can be repelled. Kalyani Gupta, Rohan Merchant (4th &3rd year UG) and Katharina Welser (PostDoc) designed a Building Molecules workshop where students build crystal structures using polystyrene balls and wooden skewers to demonstrate the allotropes of carbon.

James Hindley (centre, 3rd year UG) and Kalyani Gupta (left, 4th year UG) demonstrating a new workshop ‘building molecules’ to Year 8 students and Kingsford Community School.

Jane Yates, Milena Wobbe, (2nd year PhDs) Iman Hassan and Anupruja Naik (3rd year EngDocs) created a workshop based on the production of soap and bubbles. Getting students to be creative, the science behind soap making and

bubble formation is explored. Finally Izaak Fryer-Kanssen, Aaron John, Avital Shirazi and Olivia Lynes (4th year UGs) came up with a workshop to tackle the age old school experiment of titrations. Their workshop Hard Water and Zeolites get students to explore different water samples and use titration with zeolites to determine the hardness of water.

WebsiteOur outreach website has had a makeover! Thanks to the amazing skills and knowhow of Kealan Fallon (4th year, MSci), the Chemistry Department now have new webpages showcasing the range of schools workshops our students have to offer.

Science writingIn addition to our enhanced webpage we’ve also got students writing more articles for the departmental blog so that you and the general public can find out what we’ve been getting up to here in the department. Penny Carmichael, (1st year PhD) has acted as editor for the past academic year and received articles from a number of students. A series of articles entitled ‘A week in the life of…’ where undergrad and post grad students get to test their writing skills by telling us about their weekly lives at UCL which you can read about in this newsletter. Clair Chew (2nd year PhD) has been reporting on several CPS talks this year and we have also seen reports on many of the workshops given at schools in the local area. Check out our articles at http://blogs.ucl.ac.uk/chemdeptblog/

Future thingsWe also have big and beautiful ideas for the coming academic year. One of these is to set up an audio/visual unit where students have the opportunity to learn to operate cameras and use editing software to document activities that go on in and around the department. This section will be headed by Anna Roffey (3rd year PhD).

This academic year the outreach committee will be headed by Hazel Kitching as the outreach coordinator. Organising school’s demonstrations and workshops is Jane Yates who will be continuing to send current and new workshops out to schools for children of all ages. Anna Roffey as the audio/visual officer and Kealan Fallon will continue as website officer. Penny Carmichael will continue to act as editor for the departmental blog and has plans to expand with the opportunity to write longer, feature articles. And Joe Manzi as outreach events officer aims to get UCL Chemistry demonstrating the wonders of science around the country at various science festivals this year.

Outreach in the Chemistry Department By Laura FennerHere in the Chemistry Department at UCL, we have always done a great deal of events in the name of scientific outreach. Chemistry students have long been involved in going out to London based schools to present workshops. From Spectroscopy in a Suitcase (SIAS) to Carbon Dioxide - the Most Dangerous Molecule in the World? The chemistry department has also hosted a range of schools events including Salter’s Festival of Chemistry, the UCL/LCTC Year 12 Advanced Seminar Series and demonstration lectures as well a variety of other events.

Sujata Kundu demonstrates the principles of infra-red spectroscopy to a group of students during an in house ‘Spectroscopy in a Suitcase’ day.

In the last year, a few of us decided that we could do even more in the name of outreach. We have continued to go to schools with SIAS and other workshops with the addition of setting up and improving on a couple of areas. UCL chemistry students have come up with exciting new workshops as well as having tried and tested them. Students have also been displaying their creative writing skills by writing articles for the chemistry blog.

By creating an outreach society here at the Chemistry Department, students have the opportunity to gain experience and contribute to new workshops, science communication and teaching, journalistic and photography skills as well as general events coordination. Read on to find out what we’ve achieved this year!

Year 8 students competing against rival schools to solve a variety of experimental challenges and win prestige for their school at the Salter’s Festival of Chemistry hosted in the Turner lab, UCL.

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The following 2nd year PhD students won prizes at the Postgraduate Poster Competition, held on Tuesday 26th June 2012 in the Nyholm Room.

Eifion Robinson Organic Chemistry Anna Roffey Inorganic Chemistry Atif Elahi Physical Chemistry Elisabeth Krizek Computational Chemistry Vincent Gray Synthetic Chemistry (Rothwell Prize)



The new committee for 2012/13. (L-R) Hazel Kitching (outreach coordinator), Jane Yates (schools coordinator), Penny Carmichael (science writing editor), Anna Roffey (audio/visual officer), Joe Manzi (outreach events officer) and Kealan Fallon (website officer, not pictured).

Outreach is a great way to inspire younger minds as well as the general public in the world of science. Being part of chemistry outreach can offer you a wide range of experience especially in science communication and teaching. If you would like to find out more about chemistry outreach this year, please get in touch with one of the committee members or see the website for more details.http://www.ucl.ac.uk/chemistry/outreach

UCL CEPMaBC - Be A Polymath – 2012In November 2011 UCL Outreach awarded Miss Aisha Rahman, a PhD student in the department and Dr Dewi Lewis, £6000 to organize and deliver a two-day Summer School. Never having been attempted before, the theme ‘Be A Polymath’ combined a range of disciplines and departments; Chemistry (naturally), Engineering, Physics, Mathematics, Biology and Computer Science. Students from Years 11 & 12 from non-selective state schools in London made up the vast majority of the limited 150 places, as well as attendance from international participants who were keen to try their hand at being a polymath. The Summer School was styled as a competition where students were put into teams of 5, where they had to compete to gain as many points as possible for each challenge. There were 5 challenges over the two days, each designed with a focus on one discipline and some ‘crossover’ in concepts with another discipline. For each challenge there were a core group of mentors on hand from departments across UCL (and beyond) and were necessary for the smooth running and grading the teams. From the Department of Chemistry, Marion Brooks-Bartlett and Nadia Abdul-Karim made excellent mentors and had great feedback from the participants.

The Chemistry based challenge was a particular hit, where the participants were given dry ice, soap solution and a beaker, then set the task to demonstrate that CO2 is heavier than air, and show how the model could be used to explain the green house effect. The Engineering challenge was an excellent test of creative skills, where special arrangements were made to host members from the James Dyson Foundation (JDF), which gave a real insight in to the design process faced by Engineers. The ideas were presented to the rest of the participants during Day 2, within a strict 2 min time limit, with a panel of 4 judges marking the clarity of presentation and originality of the ideas. The standards were very high.

Steve Gray (UCL Centre for Advanced Spatial Analysis and also a phenomenal mentor) kicked off the Computer Science challenge with a presentation as to why his discipline is a great area for research. The challenge was then set and run by Microsoft (specially invited to participate in this unique event), who started the session by giving an insight into the uses and the potential applications of computers in the future…some exciting stuff awaits! An awards ceremony at the end of Day 2 saw the winning teams presented with trophies for 1st, 2nd and 3rd places. The best team work was also recognised, as being a polymath is not just about being a geek. Each participant received a bespoke ‘CEPMaBC’ metal pin badge. The event was extremely successful and well received, teachers who were present asked for details about how to enroll their students for next year. A number of participants indicated they would attend next year (!!) if the challenges were different.

Participants arriving and signing in to receive their goodie bags

Participants during Chemistry Challenge and Presenting the Engineering Challenge designs Professor Sella presenting the1st prize trophies

The Summer School received the support of the Royal Academy of Engineering, London Mathematical Society, Institute of Physics, Society of Biology, Microsoft, JDF and of course the Royal Society of Chemistry. We would like to thank these societies for their support and believing in the CEPMaBC concept and especially UCL Outreach for making it possible with the funding.

For those of you, (and I’m sure there are many), who just can’t get enough of the UCL Chemistry Department, make sure to check out our lovely blog. Here you will find an array of articles catering to your every need – missed a great event in the department and are keen to know what happened? Or simply bored and looking for something interesting to read? We have it all. We have been going for over a year now and to celebrate we have compiled a few glimpses of undergraduate and postgraduate life in the Christopher Ingold Building. We at the UCL blog team believe that it is not just the amazing achievements and awards by members of the department that should be celebrated, but also the daily hard work from so many of our students. We hope that you enjoy reading these short pieces as much as we did!

Olivia Lynes is a second year undergraduate student reading Chemistry on the International programme“I read chemistry with Spanish, a combination which never ceases to cause looks of confusion and slight horror; and for this year only my degree is part time. I attend lectures for two chemistry modules; I don’t have labs and attend an evening class for Spanish. My total contact time amounts to 10 hours - a dream for anyone completing a science degree. It’s also a massive contrast to first year when my timetable consisted of 26 hours of contact time. There really isn’t a typical week when you study at UCL. As the last week of term, this week combines final unit tests, final lectures and tutorials. Whatever is planned as a UCL Chemist there is never

A Week in the Life of UCL ChemistsEdited by Penny Carmichael

a shortage of ways to occupy your time; be that academic or otherwise”.

Izaak Fryer-Kanssen is a third year undergraduate student“’CAUTION: 2,6-Dimethylaniline is toxic and readily absorbed through the skin’. The sentence pops back in my mind as I pipette said reagent into my Erlenmeyer flask. I’m feeling pretty glad that I forked out £15 for a new lab coat now. Admittedly, my main motivation for doing so was that I fancied being one of the few students with nothing obscene on their back for a while, but not having a hole on my right elbow is a pretty good reason too. ‘Precipitation of the amide is virtually instantaneous’, according to Thomas J. Reilly of the Department of Chemistry and Biochemistry in Los Angeles, whose synthetic method I’ve nicked. I hope it is, because it’s been three and a half hours already and before that was a lengthy (yet surprisingly interesting) double lecture on surfactants.

I’m knackered. Nothing a quick coffee dash won’t fix; however, looking over the synthesis, it seems I’ve only got a couple more steps to go before I obtain my assigned target molecule - the anaesthetic ‘Lidocaine’, or 2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide. I take some pride and taking considerable care not to spill three weeks of work, steel myself for the final push. If I finish today I can dedicate Thursday and Friday to analysis (NMR, IR and mass spectroscopy), happily coinciding with the cheap night at the union bar. Now that’s motivation!”

Emily Glover is a forth year undergraduate student“Being a fourth year MSci Chemistry undergraduate is akin to sitting in the limbo between life and death. Not that graduation should be considered as the end of your life entirely, but it is definitely the end of your life as a student. Since most other students graduate after three years of lectures, seminars and exams, to be considered an undergrad while you’re working a nine to five in the lab, attending lectures alongside research group meetings and juggling ‘sports night’ (why do I still go?) and ‘work drinks’ on a Thursday, leaves one in an intermediary state of confusion.

Having said this, the gratifying feeling of being allowed to run free in the lab, write up your own original research and do what ‘real’ chemists do every day is

immense. Boring concepts suddenly contain the MOST IMPORTANT SCIENTIFIC EQUATION YOU’VE EVER SEEN! Lectures feel like a way of reconnecting with your old friend Professor Whatshisname. All in all, the limbo is confusing yes, but I guess the benefit of limbo is an association with multiple worldly planes”.

Jane Yates is a first year PhD student studying computational chemistry under Glenn Jones“With a world platinum shortage, American ‘Density of Energy’ targets and an R&D department keen to start work on new catalysts, what does a week in the life of a chemist who’s trying to create a robust hydrogen fuel cell look like? Firstly, I must confess that my project will not solve any energy crisis on its own, but that’s the way with science. Each small section of research fits into a bigger scheme to further our understanding and ability to use science.

So, my week of crusading for green energy solutions will actually involve sitting at a desk, modelling transition metal carbides and attempting to get layers of metals to bond to them (and still be catalytically active). That is, when the supercomputers are working. When they’re not, searching through previous work for hints and ideas, checking input files and trying to pick up Python (the language not the snake) fill the gap. Group time is always useful for ironing out problems, deciding how to progress and remembering that there are bigger things afoot than queuing problems. Glamorous it isn’t but we’ll get there, one calculation at a time”.

Marion Brooks-Bartlett is a first year PhD student studying computational chemistry under Dr Simon Banks and Prof Björgvin Hjörvarsson“Monday starts with the terrible battle through London Underground after a weekend of catching up with my social life. I get through the chemistry doors and into my office which I share with three other male researchers. I am the only PhD student for my supervisor working on spin ice - a magnetic material which shows non-zero entropy as temperature approaches zero Kelvin (yes- breaking the Third Law of Thermodynamics!). I switch

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on the computer to see that C++ program I have been developing for some months now, (which uses a statistical method to model the interactions between magnetic moments) has ‘errors’ and ‘segmentation faults’- a programmers worst enemy. These fill my day which continues to flow into Tuesday and Wednesday.

By Thursday, I have realised that looking at the computer too much is not helping my sanity, so I shift my energy into searching for new articles and reading about how others have this fortunate ability to get results! Nevertheless it inspires me as I write summaries to the masters students in my group and gain more insight from my supervisor. Friday - I hope again to get the code to work and roll out some data to analyse. Next week isn’t the same though- the schedule is filled with conferences, marking lab scripts, workshops, tutorials and so on!”

Clair Chew is a first year PhD student studying CVD under Claire Carmalt and Ivan Parkin“My eyes opened at 7.30am, thinking about going for a jog but then I heard the rain on the window and thought ‘no’. The next thought that appeared in my head was ‘I need to make more films and get some useful results’. But alas, I had to wait for the engineer to arrive to try and fix a leak in the central heating pipes under the floorboards. A few hours to kill at home? No problem.

Wondering into the kitchen I decided to bake! Coconut biscuits! With half the batch baked I started to wash up but was interrupted by door knocks. I bounded towards the door to be faced by a grumpy wet engineer. He didn’t want a cookie.

The next part is pretty routine. Got on a tube, got a seat and read all the way to Euston. Arrived windswept into the department up into the office looking at a pile of paper mess I don’t remember leaving on my desk before the holidays. This occurrence happens more than occasionally. No mention of chemistry? A day in the life of a research student just back from holidays!”

• You can find the UCL departmental blog at http://www.ucl.ac.uk/chemistry/blog

• We are looking for writers. Anyone who is interested in writing for the blog, please contact Penny Carmichael ([email protected])

Chemists Learn a Different Kind of ScienceOn a sunny winter’s afternoon a group of UCL’s chemists arrived at the King William IV pub in Leyton for some purely ‘academic pursuits’. We were greeted by a roaring fire and Dr. Louise Price’s other half, who’s enthusiasm for ‘Brodie’s Beers’ led Louise to organising the tour of the brewery for UCL Chemistry’s real ale drinkers.

Two pints (a steal at £1.99) later we were off on our tour of the brewery which was just next to the pub, in a large cold shed full of large metal tanks. Our guide proceeded to explain their brewing process, telling us about the various experiments in the creation of new and different tastes and aromas of the beers, whilst enthusiastically producing bags of hops for us to sniff. Following this we traipsed back into the warm pub for a beer tasting of 4 of the 13 beers on sale.

Brodie’s brewery is named after the James and Lizzie Brodie who took over this east London brewery back in 2008. Their tasty beers proved so popular they’ve now expanded to three pubs in London and their beers are soon to be distributed across England and Scotland.

By Penny Carmichael

Beat the Banana By Laura FennerWhen I agreed to do the Sport Relief mile with my mum in March I thought I would just do a bit of training, run the mile and then not bother with running again. But although my first training session made me feel awful and I had to hobble over the finish line on the big day because I’d got a pretty bad stitch in the last 100 metres, I realised that I really enjoyed running and was not actually that bad at it. So, soon after Sport Relief I signed up to do the 5km (3.1 miles) Beat the Banana! fun run in Hyde Park on 17th May 2012, an annual event that raises money for World Cancer Research Fund. This challenged me to keep practising and to make myself run further and further each week. It was tough but enjoyable, and I realised that it is a great way to fit some quick but very effective exercise into a busy schedule.

Due to the terrible weather that we’d been having in the weeks before Beat the Banana! I didn’t manage to get enough practice sessions in to increase my distance up to the full 5km – the furthest that I’d done was 2.5 miles. Despite this, however, I was feeling confident about the run – the weather on the day was fairly good for running, I seemed to have stopped getting the stiches that had been bothering me for a few weeks, and I was determined to run the whole distance no matter how worn out I got.

As the name of the run implies, participants are supposed to try to beat a man dressed as a giant banana around the course. I wasn’t expecting to beat him – I knew the banana would be a fast runner – but I’d set myself a target of 30 minutes in which to complete the run. It was great fun taking part in the warm-up and then running around Hyde Park alongside loads of other people wearing yellow t-shirts. During the run I managed to keep going at a good, steady pace and I even had some energy left to speed up for the last half a kilometre and then sprint over the finish line. I was really pleased with my performance – I didn’t beat the banana (he only took 20 minutes!) but I finished in about 27 minutes, well under my target! And thanks to the generosity of family and friends I also managed to meet my sponsorship target and raise £100 for World Cancer Research Fund, a charity which funds cutting-edge scientific research and provides people with the information they need to reduce their cancer risk. Thank you to everyone in the Department of Chemistry who sponsored me!

Since Beat the Banana! I’ve carried on running in my spare time, and I think my next challenge will be to work up to a 10km run some time next year. If you would like to do some regular exercise, but don’t have much time to fit it in or can’t afford to join a gym, why not have a go at running? It’s free and easy to get started, and you’ll enjoy rapid improvements in your fitness level and ability.

UCL Advances, the centre for entrepreneurship for UCL students runs a project called “Higher Education in London Outreach”, HELO. Small businesses can apply for help from an academic and get a small number of hours of free consultancy to solve a specific problem as well as having access to students who are after coursework assignments that are “Real”. One of the projects that I have been involved with was an issue concerning the stabilisation of the formula for a new energy shot. The company was trying to produce an energy shot that had all the active ingredients of a standard full sized energy drink, concentrated, not into an 80 ml shot as is normal but into a 20 ml shot:

InnerZap

“All the power of a traditional energy drink but in a single gulp”

This proved interesting as a chemical project as at high concentration and low temperatures you get crystallisation of active ingredients which results in a crunchy drink. The main ingredient taurine is an amino acid and has Zwitter ion formation and is therefore variable with changing pH. The solution was to balance the pH so that the taurine stays solution, even if kept in the fridge.

Following the successful completion of the project, I was approached to see if I would join the company as a partner. Hence I now have a new hobby which involves bringing a new energy drink to market. This has been a huge learning curve involving all sorts of aspects of business, sales and marketing as well as team work, but InnerZap Energise shots are now available in shops and online so look out for our tubes in the UCL Union shops and ULU cafe.

For more information, follow the links below:

HELO - www.ucl.ac.uk/advances InnerZap – www.InnerZap.com By Charlie Dunnill

Sarah Stokes completed a BSc in Chemistry at UCL in 2007 and went onto graduate from Birkbeck (University of London) in 2010 with an MSc in Analytical Chemistry. Sarah is now working as an Assistant Production Editor for Future Medicine.

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Alexander Smith was awarded the prize for best poster contribution at the Royal Society of Chemistry Faraday Discussion meeting in Southampton, 2-4th April 2012, with his poster titled “Ionic liquids as lubricants and additives: structure and friction of molecularly confined films”.

Aisha Rahman and Marion Brooks-Bartlett have been shortlisted for a prestigious new award in the competition “Tomorrow’s Answers Today”, which is sponsored by chemicals company AkzoNobel. They will now have the opportunity to compete for a £1,000 prize and work experience at AkzoNobel.

Kim Barrett has been elected President of the American Physiological Society. She graduated from this Department with a Medicinal Chemistry degree in 1979 and completed a Ph.D. with Fred Pearce, and is now Dean of Graduate Studies at UC San Diego.

On the 7th February Aisha Rahman and Marion Brooks-Bartlett attended the AkzoNobel Poster Competition as one of the five shortlisted finalists at RSC’s Burlington House. They delivered a 5 minute elevator pitch before spending an hour defending their poster and idea “ŒWater: the fuel to power our future”. Their ideas were well received and they were awarded places as runners up. The judges were so impressed with their idea that they decided at the last minute to issue them with a monetary prize. Further details of the event can be found at http://blogs.ucl.ac.uk/chemdeptblog/

Our colleagues Richard Briggs and Michael Warwick took part in Movember and helped to raise £838 for prostate and testicular cancer. Movember is responsible for the sprouting of moustaches on thousands of men’s faces in the UK and around the world. The aim of which is to raise vital funds and awareness for men’s health, specifically prostate cancer and other cancers that affect men. Well done guys!

Felix Hall (BSc 2009) is in the third year of his PhD at Basel University, Switzerland and his first paper has been published in Physical review letters.

Gabriele Tocci was awarded the poster prize at the 32nd Annual Graduate Student Meeting of the Royal Society of Chemistry, Theoretical Chemistry Group.Leanne Bloor won a Dalton

Division Bursary to present at the XVI Brazilian Meeting on Inorganic Chemistry, 13th-17th August, Florianopolis, Brazil.



London Marathon 2012Sujata Kundu Postgraduate Student in ChemistryOn Sunday 22nd April 2012, I completed my first Marathon. Those of you that know me will be aware of the fact that I am perhaps UCL Chemistry’s most diminutive member, known throughout my undergraduate and PhD career as the girl whose heels can always be heard resonating around the lab. I finally won a ballot place back in October, having initially decided to apply for the London Marathon in 2006, when my extremely fit and active Dad underwent surgery for heart bypass surgery. He was home and on the mend within a week, and it amazed me that in just over half a century, since the first open heart surgery was performed in 1952, the ongoing research by scientists such as ourselves had resulted in such an efficient method of fixing a common, often undetected, problem. Much of this research is funded by the British Heart Foundation (BHF), who also provide a range of support materials for those undergoing surgery and their friends and family. As it was an area of science unfamiliar to my parents (both economists) and myself (a very inorganic chemist indeed!), the information was useful and interesting, and also reassuring. The BHF are a charity that has to raise a lot of funding to carry out vital research so I wanted to do something to raise some money for them. Something that would really challenge me, to ensure that people would want to sponsor me. I decide to run the London Marathon. 26.2 miles (26 miles, 385 yards. 42.195 km). To any normal human being, these are big numbers. When you are 4ft 10in tall, it seems even more daunting. As many have pointed out, for me it was more like running two Marathons! I also have hypermobile joints, which are very flexible and prone to injury; perfect for the 26 years of ballet that I have done, but terrible for running.

I have never been a runner, and was unsure of where to start. Naturally, my first port of call was Google. Armed with a credit card and a colour-scheme in mind, I learned about the kit I needed and purchased all manner of Lycra-based gear. The most important thing for ‘running’ (I will use this term to loosely describe the ambling motion that I have now perfected) is to wear shoes made to support your arches, which required a visit to a shoe shop. As you can imagine, quite the hardship for a girl that loves shoes! My excitement was quickly extinguished when I was forced to take my socks off and run across a device that analyses your gait (the shape of your footprint). Having determined that I was fairly flat-footed, mostly likely due to the hypermobility, I picked out some shoes with the required support, and I was ready.

Despite having won a ballot place, as I had decided to run for the BHF, I was invited to their training sessions in November 2011 and February 2012. I met other BHF Heart Runners (what the BHF call their charity running team members), and had an assessment session with Full Potential; the personal training team helping the Heart Runners to achieve our goals, whether these were 10K runs, half Marathons, or full Marathons. After assessment, I was sensibly demoted from the initial ‘Sub 5 Hour’ training plan to the ‘Just Get Me Round’ training plan! Training was tough and requires a great deal of commitment and determination, especially through the snow and cold rain but I tried to follow my pre-training plan through to the New Year, and my 16-week plan from January 2nd to Race Day as best I could, thesis-writing permitting.

Race Day started early, after a night of broken sleep. I made my way up to beautiful Greenwich Park in unexpected sunshine, making friends on the way to my start line, wearing a strange outfit including a tutu and a tiara that came about as a result of the genius (or not) idea of letting sponsors suggest the accessories that I would wear during the race. The race started at 9:45am, so I made my way to my allocated start zone with new friends and a whole host of fancy dress characters. It was then that I realised that I was going to be overtaken by the rhinos, a teapot, Peppa Pig and a duo on stilts, which I still maintain is cheating, amongst others!

Starting the Marathon was a thrilling experience. I was so emotional, seeing the crowds lining the route, shouting my name, which had been ironed onto my HeartRunners top. Children and adults held their arms out for us to high five as we ran past. Houses had speakers hanging out of front doors and windows, playing music. As I turned my first corner I heard Journey’s ‘Don’t Stop Believing’, which I had hoped would be my Finish Line song, so it felt special to hear it during mile 2. My friend had made me a Marathon playlist for my iPod, with 6.5 hours of music to keep me going, however I ended up only listening to three songs, each of which was during a bit of a low point, because for the remainder of the time I was enjoying the atmosphere of the crowds and hearing people shout my name! In an attempt to save my hypermobile joints, my strategy to run the Marathon was to run for ten minutes and walk for five, thus reducing the impact on my ankles, knees, hips and back. I received two pieces of advice at the start line, and one before the race from a previous finisher. Firstly, if you think you’re going slowly, go

slower. Secondly, the first half was simply a journey to get to the second half, which was the real race test. Finally, nothing can prepare you for the emotional experience of the day, and the adrenaline coursing through your veins is more powerful than any energy gel or isotonic drink. These things were all true.

The route was lined with people, music, and plastic pint glasses filled with cold, tempting beer! As the miles clocked up, I started to spot a theme in the choice of song. ‘Keep On Running’ by the Spencer Davis Group, ‘We Are The Champions’ by Queen, good old ‘Don’t Stop Believing’ by Journey, and my absolute new favourite Marathon memory song,’ 500 Miles’ by The Proclaimers. When we were running past the pubs playing this, the crowd were doing the first ‘Da-la-la-laah’ followed by the runners, arms aloft, echoing them. It was an amazing experience, and a beautiful sight to see all of these people of different ages, from different backgrounds and professions united in song, running and atrocious dance moves!

I had a run-walk strategy, and I was conscious of not burning out too soon so that I could run key parts of the course, like Tower Bridge and the final few yards up from Buckingham Palace. I tried desperately to stick to my run-walk strategy however, when I was approaching Cutty Sark, something happened and I couldn’t stop. I wanted to enjoy every second of having the privilege of running around the newly rescued and opened Cutty Sark. So I ran, waving at people perched on top of the Cutty Sark and the crowds and cameras. I was one of those runners! After the Cutty Sark, I continued my run-walk strategy, usually chatting to others while walking, as some people were already having to give up on running due to injury, or were also alternating walking and running or walking the entire course.

The next couple of miles were strange. I think this was where mind needed to conquer over matter. My miles remaining were now under 20, but with that came the terror that I still had almost twenty miles left, and I had only done six, and that felt like quite enough already, especially in the unexpected sunshine. Muscles

were starting to ache, and my knees were twinging a lot when I stepped onto them. Apparently, muscle fatigue pain is not actual pain, but your brain telling you to stop moving just in case you run out of oxygen, and that you should be able to think your way out of the pain and on a little further. I kept this in mind, and carried on through the pain, when I noticed a banner hanging out of a window fluttering in the breeze with my last name on. We Kundus are not made for Marathon running, so I was intrigued that there may have been another Kundu brave or stupid enough to take on the challenge! As it turned out, I was still the only Kundu running, as closer inspection revealed that it said ‘Suze Kundu’ and was hanging out of my friend’s flat in Surrey Quays. It was a really special moment, and I felt loved enough to ignore the pain for another mile or two.

Mile 11/12 was where things started to get really painful. My tendons, usually the first thing to hurt, were fine thanks to my leg warmers keeping them nice and toasty, however my knees were grating every step I took. I put my iPod on, and listened to two songs, but people were still cheering my name, and I felt so rude not responding, as I had been saying thank you all around the course up until now. I also felt isolated, separated from the united atmosphere, so I took them out. Those two songs took me through my first low moment of doubt, however there was a buzz in the air, the sun was still shining, and suddenly I recognised the road crossing in front of me. Tower Bridge Road. One right turn to one of the most iconic stretches of the Marathon course. I had made it to the bridge. I was almost half way!

Over the bridge, and right onto a part of the course where mile 13 and mile 23 are located side by side, with the two streams of runners running in opposite directions. I was three hours into my journey, and people were already at mile 23. They had run ten extra miles in the time it had taken me to do 13 miles! They looked exhausted. People were already hobbling, but carrying on. The difference that I noticed was that while they looked pained at mile 23, everyone at mile 13 was still smiling. I smiled throughout, even through the worst of my pain, which at mile 14 was unbearable in both my knees and my lower back. I stopped at the St. John’s Ambulance tent at mile 15, and they set about strapping me up. Unfortunately they had no private booths available, so they bandaged over my black running trousers, while I stuffed my face with Gummy Bears and a nibble of my candy bracelet given to me by another friend. Fifteen minutes and two paracetamol later, I was back on the route alongside Peppa Pig and Spiderman. Naturally.

At mile 16, I realised that running was no longer an option. The extra support on my knees might hold me up to the finish line, but I would have to hobble the remaining nine miles, thankfully with others that had picked up injuries along the way and had resigned themselves to the same fate. Three miles into this nine miles, the rains came. I hadn’t realised it at the time, but I had managed to catch the sun on my cheeks, nose and forehead. When the rain started, the chemistry taking place on my face wasn’t ideal. Sweat had crystallised into salt crystals, which were now dissolving on my face and running into my eyes and all over my sunburnt face. I was literally rubbing salt into my wounds. Volunteers and supporters were dishing out ponchos at mile 21, which I gratefully took. The rain was one thing, but the wind was another. I was freezing cold! Mile markers seemed few and far between at this stage, but we finally made it back to the Tower of London. It was just a stroll along the river, just a stroll, just a... *sigh*

Finally, the London Eye was in sight. Once I could see Big Ben I knew I was almost home. My poncho was so wet, as was I underneath it, and the cheers of ‘Suze! Go Suze!’ had started again. The supporters and spectators remaining at this stage were legends, having also braved the rain. It was then that I noticed a particularly rowdy bunch, and realised that my parents and friends were in the crowd! I didn’t even notice crossing the mile 25 marker; I was just so pleased to see familiar faces. They had been tracking my progress online thanks to a tracker tag that all runners were given at registration, which registers running times every 5K, and so the bandages explained the sudden drop in pace that they had noticed.

We were at Big Ben before I knew it, and then the signs started. 800m TO GO! 600m TO GO! 400m TO GO! Before I knew it, I turned the corner to find the 385 YARDS TO GO sign. We had made it. This was it! My legs weren’t working the way they should, but if ever there was a time to run, this was it. The final drop of adrenaline killed the pain for long enough to get me over that line, and while using the term ‘run’ seems a little like false advertising, I shuffled my legs up The Mall and over that finish line, singing Don’t Stop Believing!

I had completed the London Marathon, and raised almost £2K for the British Heart Foundation. I had ticked something else off my list of 101 things to do in my life. And I was smiling throughout all 7 hours, 16 minutes, 32 seconds of it! It took forever, but I finished!

I collected my medal and goodie bag, and retrieved my belongings, which meant I could finally put a pair of heels back on! My knees may have given up, but my tiara was still firmly in place, along with that smile.It was time to refuel which, after 26.2 miles, meant eating all the cake I could manage. I got home, had a bath, stretched out and ate some dinner before the painkillers wore off and I was in real agony. I went to bed with my medal still around my neck. The pain lasted two days, but by Wednesday morning I was walking more or less normally. It was worth all the agony. Thanks to some very generous friends and family, I have raised some important funds for the British Heart Foundation. Thanks also go to the British Heart Foundation for their support, to Full Potential for the training plans and advice (and last minute counselling!), and to St. John’s Ambulance, without whose help I would never have completed the course.

No amount of training can really prepare you for a Marathon. This is why I firmly believe that you should all try it once. It is not something to be taken lightly but it is something that will remain with me forever.

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The RSC and BBC work together on the Bang Goes the Theory tour – Bang LIVEBy Leanne BloorYou may have heard of BBC One’s television programme Bang Goes the Theory, an educational science show with presenters Dallas Campbell, Liz Bonnin, Jem Stansfield and Dr. Yan Wong. Alongside the TV show runs a roadshow of the same name, touring the country and bringing awe inspiring science to general public. It involves a LIVE show by the presenters where they demonstrate and get the audience to participate in explosive stage experiments that wow spectators whilst getting across scientific concepts that hope to inspire the future generation into a scientific career. Alongside the LIVE shows is a giant, inflatable, interactive tent which hosts a variety of hands on demonstrations provided by both the BBC and their partners.

I myself volunteered at the Bang events as a science busker for the BBC that I had gotten into via the STEM ambassador scheme during 2011. Demonstrating a series of ‘street science’ experiments, we would stand outside our tent and allure bystanders inside to see the wondrous experiments going on, showcased by the BBC’s partners. Up until the end of 2011, these partners included the Open University, Society of Biology and the Institute of Physics. I had join the Bang team for their shows at the Cheltenham science festival, Coventry Godiva festival and Cwmbran show and as a chemist I felt under represented with the lack of Chemistry presence and wondered if the Royal Society of Chemistry could get involved. By the Manchester science festival in October 2011 I organised a bunch of local enthusiastic chemists to demonstrate a range of specifically chemistry based experiments to go along side biology and physics. The BBC show was finally scientifically balanced!

The show was a success! After speaking to around 4,000 people and left with no voice, the BBC’s Bang team asked us back again in December 2011 for a one off sports special event and signed the RSC up for the 2012 tour. This year we have visited Edinburgh in April, Sheffield in May and Poole in June 2012. We’ve demonstrated magnetism using ferrofluids, (thanks to an exhibit from the Ri) and the properties of CO2 by allowing kids to blow bubbles that ‘float’ in a box of dry ice. We’ve also had 20 different pot luck smells, both nasty and nice, that introduce the concepts of ‘why do thing smell?’, functional groups and optical isomerism as well as using the blue bottle experiment to demonstrate redox reactions. Additionally, Joe Manzi (2nd year Eng Doc) joined the Bang team in 2012 and wowed the public with his scientific knowhow as a ‘science busker’. The roadshows have been a great success, seeing on average

Do you like this smell? And later explaining the concept of optical

isomerism to this kid using his hands as an example of objects that aren’t super imposable

Explaining why things smell, whilst appearing to rap – I’m not, honest!

The RSC team at BBC’s Bang LIVE, Manchester Science Festival, October 2012 during the International Year of Chemistry

18,000 people pass through the tent over three days. Setting up an inflatable tent in the centre of British cities may seem like an extravagant way to spend people’s television licence money, but if we inspire large groups of children and parents who wouldn’t normally seek out science in their spare time, to get involved with science in schools and beyond, then we may well have planted the seed for future generations to choose jobs within the scientific field. And that, to me, is money well spent and invested!

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Lab Dinner 2012 Date: 23rd November 2012Time: From 5.30pm Venue: Christopher Ingold Building, UCL

We hope that many of you will come to this year’s dinner, which is being held on Friday 23rd November 2012. The dinner will be preceded by the Thomas Graham Lecture of the Royal Society of Chemistry, which this year is being given by Professor Tom Welton from Imperial College, who is the current Head of the Chemistry Department. His talk is entitled “Ionic Liquids for Sustainable Chemistry”.

Last year’s Lab Dinner was held on Friday 25th November 2011 and was attended by 116 guests. The dinner was preceded by the Thomas Graham Lecture, which was given by Professor David Phillips O.B.E., of Imperial College, a current President of the RSC. His talk is entitled “Prosperity through Chemistry”. The toast to The Lab was proposed by Dr Mike Johnson who came to the Department as an ICI Fellow and was appointed to the staff in 1961. Many students will remember him as Senior Treasurer of the Students’ Union and Warden of both Max Rayne and Ifor Evans Halls. He retired in 1984 to pursue his other interests, in particular play-writing.

More information and an application form to attend this event can be found on-line at: http://www.ucl.ac.uk/chemistry/alumni/lab_dinner

In Memoriam

Dr Peter Merriman 1929-2011We are sorry to report the death of Dr Peter Merriman who sadly passed away on 28th December 2011, at the age of 82. He completed a Ph.D. with Hughes and Ingold in 1953, and spent three years in the RAF on a Short Service Commission teaching electronics. He became a chemistry teacher before changing to be in charge of graduate recruitment for a major paper manufacturing company. He then served with the Chemical Industries Association, mainly in their Health, Safety and Environment Directorate. In his retirement he was involved in Bletchley Park as a member of the Colossus Rebuild Team and as a Volunteer Guide. He also acted as the Honorary Secretary

of the Newcomen Society for the Study of the History of Engineering and Technology. We saw him last in November 2011 at the Lab Dinner, where he has been a regular attendee for many years.

Professor Rory More O’Ferrall 1937 - 2012We are sorry to report the death of one of our distinguished alumni, Rory More O’Ferrall who died on 15th June 2012. He graduated in the department in 1958 and worked for his Ph.D. under John Ridd’s direction. He continued to do research in physical organic chemistry and was Professor of Chemistry and Director of External affairs at University College Dublin. He was an active member of IUPAC and gave the speech at the Chemistry Lab Dinner in 1991.

Calling all AlumniWe would love to hear about your career and life since leaving UCL, with a view to possibly including your story in the next Newsletter.

If you would be willing to write a piece for the next Newsletter, please contact, Nicola Best via email: [email protected] with subject heading “Newsletter Alumni”.

Brian SandersonSince leaving UCL, Brian Sanderson has had an interesting career in the Public Service covering anti-dumping investigations and industry development, in the Committee office of the Senate, and latterly teaching woodwork to young people and running a woodwork business. Brian worked at Borax Research Ltd. which first brought him into contact with Professor Davies; this work involved bleaching activators for sodium perborate. Brian has recently learnt that the first stabilisation of sodium perborate in the washing formulation Persil was due to his wife’s great uncle Otto Liebknecht. Uncanny linkages!

Frank King has a large amount of experience that could be of use to the projects at UCL. Frank joined the department in 1969 and graduated in 1972 with a First Class Degree. He went onto study a D.Phil at Sussex, before taking a Post Doc position at Liverpool University. He then had a 29 year career in the pharma industry and rose to become the Vice President of Medicinal Chemistry and Drug Metabolism at GSK with responsibility for pre-clinical development of the compounds within neurology. If you would be interested in using his knowledge, please get in touch with him. His details can be found on the UCL Directory.


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Donations 1 August 2010 to 21 May 2012Those UCL Alumni and friends who have supported the department directly help us to build on our international reputation for teaching and research and make a range of exciting activity possible. Your kind contributions have a direct impact upon our students and staff and we are very grateful for it.

Many of the contributions we receive help to fund our awards and student prizes, for example our Ronald Gillespie Award for Inorganic Chemistry and The Viola Horsell legacy is being used to support a number of Impact Scholarships.

We continue to provide an excellent education and training environment for undergraduate and postgraduate students in Chemistry and all of my colleagues are developing innovative methods to inspire and instruct. It is great to know that we have your support and assistance as we work to do this.

We would like to thank the following UCL Alumni Donors for their help to date:-

Dr Peter Geoffrey Allies - graduated in 1965Dr Douglas Ambrose, OBE - graduated in 1939 and 1949Dr John Henry Aupers - graduated in 1965Professor Kim Elaine Barrett - graduated in 1979 and 1982Dr David Baxendale - graduated in 1965Mr Gary Belchem - graduated in 1993Mr Eric Allan Hill Bell - graduated in 1966Dr Adrian Bradley - graduated in 1997Mr Andrew William Fraser Brown - graduated in 1984Mr Gordon Hugh Brown - graduated in 1953Mrs Mollie Brudenell - graduated in 1957Dr Gabriel J Buist - graduated in 1951 and 1954Professor Erwin Buncel - graduated in 1957Professor Joseph F Bunnett - graduated in 1950Sir Stuart Burgess CBE - graduated in 1950 and 1953Squ Leader Peter Claridge - graduated in 1956Professor Shawn Doonan - graduated in 1962 and 1966Mr Michael James Edwards - graduated in 1992Dr Jack David Forrester - graduated in 1960Professor Peter W. Foster - graduated in 1951 and 1954Mrs Hanna Friedenstein-Chandler - graduated in 1941Dr Anthony C Gilby - graduated in 1962Professor Ronald J. Gillespie, FRS - graduated in 1944Professor Robert D Gordon - graduated in 1964Dr Charles Dennis Hall - graduated in 1959Dr Maurice J C Harding - graduated in 1960Mr Frank Willam Haslam - graduated in 1969Mr Norman Alan Hewson - graduated in 1972Professor Hans Martin Rudolf Hoffmann - graduated in 1976

Dr J Michael Hollas - graduated in 1956 and 1959Miss Tsu Yee Hon - graduated in 2002Dr Patricia Margaret Jackson - graduated in 1957Dr Andreas G. Kafizas - graduated in 2007 and 2011Dr John Robert Arthur Kennedy BSc, PhD, MRCS - graduated in 1954

Mrs Tracy Ann Kergon - graduated in 1989Dr Natalie Lambert - graduated in 2005 Dr Susan Christine Mangles - graduated in 2002 and 2006Dr Dominic Peter Mann - graduated in 2005Mrs Ann E McKeown - graduated in 1971Mr Benjamin John Merrifield - graduated in 2003Mr John L. Pearson - graduated in 1953Mrs Susan Pamela Peters - graduated in 1980Mr Mervyn L Rudkins - graduated in 1957Mr Derrick Arthur Russell - graduated in 1966Professor Agha A. Salam - graduated in 1993Professor John Ernest Salmon - graduated in 1942Mrs Pamela Zoe Self - graduated in 1943Dr Geoffrey Francis William Smith - graduated in 1957Dr Adam Ian Sotowicz - graduated in 1976Dr David Roy Stanley - graduated in 1976Mr Ian P. Steeples - graduated in 1974Professor Thomas W Swaddle - graduated in 1958Mr Richard H Unthank - graduated in 1963Dr John Wells - graduated in 1965Dr John Wilby - graduated in 1953 and 1956Dr Susan Wilkinson - graduated in 1977Dr Michael Robert Young - graduated in 1972

In addition to the generous donors listed, a further 13 chose to make their gifts anonymously.We have made every attempt to ensure the information contained in this list is accurate and up to date. Should you have any queries, please contact Mr James Davis from the Alumni and Relations Department via email at [email protected]

To join your colleagues already enhancing the lives of students and staff in the Chemistry Department please visit the alumni pages on the Chemistry website http://www.ucl.ac.uk/chemistry/alumni and follow the ‘give a gift link. You can also download a gift form from at the following link: http://www.ucl.ac.uk/makeyourmark/how-to-give

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We also regret having to announce the death of Dr Ray White who sadly passed away on 1st May 2012, at the age of 85.

Ray graduated from the department in 1956 and carried out research with Prof. Ron Gillespie. They introduced the new technique of NMR spectroscopy to the department by the purchase of a Varian V4300 spectrometer operating at 40 Mc/s. Ray’s expertise was much in demand and he collaborated with others in the department (John Ridd, Alwyn Davies, Leslie Fowden, Charles Vernon, Albert Wasserman) on a variety of problems ranging through amino acids, alkenes metallocenes, organic peroxides, and organometallic compounds.

Ray was always very proud of having been at UCL. His son Crispin can remember as a young child being taken with his twin, Danny, on a Saturday outing to see Jeremy Bentham. He would take them off for the morning, whilst their mother shopped in Oxford Street. Crispin also remembers several trips to UCL to visit Ray’s labs and the huge

NMR machine he used in the basement of Sir John Cass College.

Crispin remarks “From time to time when we were at junior school, certain chemicals would appear at home, no questions asked, for an afternoon’s session in the garage. Both Danny and I followed Dad into chemistry, although not with his level of dedication, as both of us have ended up as accountants. I once asked him if our failure to progress into chemical research longer term was a disappointment to him. His response was interesting - “I didn’t ever expect either of you to follow research longer term, you don’t have the right temperament, too much curiosity and not enough single-mindedness to stick to the point for long enough. The important thing is that in life you have made good use of the educational opportunities you enjoyed.”

Ray was the first in the White family to go to university and as far as the family can establish its first chemist. Over the years he traced the family line back for some two hundred years and was amused to report that like Arthur Dent in the Hitchhiker’s Guide to the Galaxy “we are descended from a long and distinguished race of hairdressers”, as the White family which had lived round Farringdon in Oxfordshire for most of that time earning their livings as barbers and innkeepers.

Ray himself was born in London in 1926. Towards the end of 1940, the family moved out of London to Bucks, living first in Hazlemere, the resting place of Sir William Ramsey, formerly Professor of Chemistry at UCL awarded the Nobel Prize for Chemistry in 1904 for his discoveries of the inert gases. Ramsey seems to have been one of Ray’s inspirations to study chemistry. He attended the Royal Grammar School in nearby High Wycombe and recalled that the School’s Physics Department had a vacuum pump carrying a brass plaque noting that it had been used by Sir William in his prize winning research work on the Noble Gases. Ray also admitted that, notwithstanding wartime supply restrictions, he was able to get hold of chemicals and equipment to enable him to pursue his own experiments in the garden shed.

Whilst he was in the sixth form, he was introduced to Ingold’s work on reaction mechanisms and from some old correspondence with his form master whilst on national service, it appears that he made up his mind that he would rather study chemistry at UCL under Ingold once he was demobbed, than wait a further period before being able to take up a place at Oxford.

Ray used his time on national service in Egypt well. He quickly worked out that volunteering to man the stores over-night gave him complete freedom to do as he liked during the day with plenty of uninterrupted study time both day and night. As he explained, it wasn’t necessary to keep awake all night, only to be on call if required, in practice a relatively infrequent event. It proved a cushy billet, giving him access to the best beds and bedding available, his own private quarters and food and drink at all hours.

He was reticent about access to laboratory facilities, but from the odd hints he dropped, it is believed the surrounding sands may have been used for the conduct of a number of more volatile reactions, which may have involved certain reagents culled from the extensive redundant medical stores on site.

Ray spent his career on the staff at Sir John Cass College, continuing to do research in NMR spectroscopy. Until recent years, he was a regular attendee at the Chemistry Lab Dinner. Crispin remarked on his love of books and bookshops at his funeral, and had kindly agreed to share these words with us:

“Whatever enjoyment finding and buying books gave Dad; it was their contents which mattered more. He relished acquiring new knowledge and had a particular appetite for the recondite, although its acquisition was never for the purpose of intellectual one-upmanship. Dad’s real pleasure in acquiring new knowledge was to be able to share it with others. Sharing it in a truly unselfish sense, to nurture curiosity in others. Dad combined an innate desire to explain the workings of the universe with a great ability to communicate. Knowledge he imparted was invariably presented simply and clearly, usually with humour, and generally absorbed by recipients without them feeling they had exerted themselves. When combined with Dad’s talent for moving one’s thinking from the broad and easy path into little unexplored intellectual byways, Dad’s impact as a teacher, in the broadest sense, was formidable and memorable. 45 or more years on, I can still remember sitting with a cup of tea and a biscuit whilst Dad carefully explained to Danny and I how to use algebra to solve one of those problems involving John who is four years older than Janet and twice as old as Robert, who two years ago was half her age. The trick, he explained, is to make “X” the thing you don’t know. Then work out what you do know about “X”.

I still use this approach to analyse problems on a daily basis - I bet there are hundreds of Dad’s former students who do the same.”

I am sure you will agree that Ray will be sadly missed but not forgotten.

Special thanks go to Crispin who helped us write this piece, and to his family for the wonderful photograph.

Dr Ray F.M. White 1927-2012


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When William Ramsay came to UCL as Head of Department in 1887, he appointed Norman Collie as Assistant Professor. Collie had been at Cheltenham Ladies College which was not to his liking. In Ramsay’s words in a song which he wrote and sang at a Lab Dinner:

In Cheltenham his mission lay,To train the girls in science

And demonstrate to them each daySome chemical appliance.

But weariness on him did pressAnd deepest melancholy.

Right glad was he to come to meOur friend J. Norman Collie.

Collie left in 1897 to be Professor of Chemistry at the Pharmaceutical College in Bloomsbury Square, but returned in 1902 to be our first Professor of Organic Chemistry. From 1912 he was Head of Department until he retired in 1928.

He worked with Ramsay on the noble gases, and the photograph in Figure 1, which has just come to light in the archives, shows him contemplating a discharge in neon.

He had so many interests outside chemistry that he was accused of being a chemist only in his spare time. In the words of C.R. Bailey, at a speech at the 1966 Lab Dinner “He climbed most of the peaks in the Rockies and named half of them. He was a beautiful water colourist, a first class fisherman, a jolly good shot, an international expert on china, and had the best poor man’s collection in England”. An obituary said “his outstanding personality, for many years, enriched the life of the College and contributed a notable share to making UCL what it is”.

Outside chemistry he is best known as a pioneering mountaineer, and he was President of the Alpine Club from 1920-22. He was climbing on Nanga Parbat in the Himalayas with Hastings and Mummery in 1895 when Mummery and two Sherpas were killed.

Within chemistry, he was a marvellous experimenter and inventor. Ramsay’s work on the noble gases required the construction of elaborate apparatus in soda glass. Everyone did their own glass blowing but Collie was called on as the recognised expert when a particularly difficult job had to be carried out. Some of Collie’s inventions are shown here.

Ramsay’s method of isolating argon from air was to pass aerobic nitrogen over red hot magnesium, which removes the nitrogen as solid magnesium nitride and leaves the inert gaseous “impurity”. Ramsay did this by a batchwise technique which required constant attention. Collie turned this into a continuous process in which the nitrogen was continually recirculated over the magnesium. Figure 2 shows the apparatus which Collie designed and built.

Atmospheric nitrogen, from which the oxygen has been removed, is contained over water in the large reservoir B and connected to the glass circuit, where, at C, it passes over Cu/CuO (to remove any oxygen and hydrogen), then through D which contains P2O5 and slaked lime (to remove water and CO2), then finally over the red hot magnesium in E where the nitrogen reacts. On the left is a modified Sprengel pump in which falling drops of mercury at A entrap the gas in the circuit and pump it round in a clockwise direction, so that it repeatedly passes over the magnesium. The water pump at the top left lifts the mercury back to the top of the Sprengel pump.

Norman Collie and his Inventions

Figure 1. Norman Collie, probably about 1898.

Figure 2. Collie’s device for isolating argon

As many of you will know, at Steve Caddick’s instigation, we (Peter Garratt and Alwyn Davies) are writing a book on the history of the Department. This is not aimed to be a work of scholarship, but rather, we hope, a useful record of life and work in the Department which alumni and others will find interesting and readable.

We have made reasonable progress. For nearly the first century, the story is fairly straightforward. There is one major figure (Turner, Graham, Williamson, Ramsay) with their one clear-cut line of research, which is well documented. Under the next three Heads – Collie, Donnan, and Ingold - there was some expansion and diversification, but we have the draft complete up to the 1950s.

It was after Ingold rebuilt the Department following the war, that its size increased and it became much more diversified, and it is less easy to tell a coherent story.

We have decided to end most of the story in 1974 when Max McGlashan was appointed as Head of Department. What happened after that is still fresh in our memory and has not yet congealed into history so that we can view it with some balanced perspective.

We hope to have the work complete by the time of the next Newsletter. One problem of course is that as soon as we have a section finished, we come across something new which demands a change. Thank you for all the memories which you have contributed, and please keep them coming.

The History of UCL Chemistry Department By Alwyn Davies & Peter Garratt.

This greatly speeded up the operation and made it possible to isolate enough argon to examine its properties in detail. Ramsay discovered argon in August 1894, and as early as November of that year he used Collie’s apparatus to demonstrate the isolation of the gas during an undergraduate lecture.Collie was fascinated by the fact that when neon bubbled up through mercury, each bubble showed a fire-red glow. The phenomenon is called triboluminescence. He made many sealed tubes containing mercury and neon which showed the discharge when they were shaken. Figure 3 shows Professor Sella’s copy of one of Collie’s designs. When the ring is held horizontally, and rocked, the pools of mercury break over the indentations in the tube, and flash with the characteristic neon glow.

Ramsay sealed his noble gases at low pressure in simple tubes and used their different characteristic discharge spectra as identifying fingerprints. Collie was a painter and connoisseur of art. The colours touched his aesthetic sense and he made a number of convoluted discharge tubes to see what patterns he could draw. These tubes were the forerunners of our present “neon” display signs. One of his designs is shown in Figure 4.

He had done his Ph.D. in Wurzburg and was back visiting there in November 1895 when Röntgen accidentally discovered the penetrating power of X-rays. Immediately he got back to London he began X-raying any likely object which came to hand, such as a fish, lizard, snake, hand, or human foetus. Figure 5 shows his picture of a snake.

In February 1896, University College Hospital sent to him an actress who had got a needle in her thumb, and Figure 6 shows two aspects of the thumb in X-ray pictures which Collie took to locate the needle, which can be seen at the top right in both views.. This is commonly claimed to be the first use of X-rays for medical purposes.

There was a great controversy at the end of the nineteenth century about the structure of benzene. A simple cyclohexadiene structure could not account for its non-olefinic properties nor the absence of some expected isomers of substituted benzene. Many different structures were proposed such as Kekulé’s dynamic model (1), Dewar’s with a para link (2), Claus’s centric formula (3), or Ladendburg’s prism (4)..

Collie proposed that the necessary equivalence between different positions could be achieved in a dynamic model which allowed for the interconversion of the two planar Kekulé forms through a structure in which the carbon and hydrogen atoms adopted non-planar arrangements.

In the Department, Collie’s structure was called the Collywobble. In the words of a 1922 Lab Dinner song by O.L. Brady:

Of the formulae for benzeneThere are some I can’t recallBut the Old Man’s is the best oneFor it wobbles ‘tween them all

True to form, he built mechanical wood and wire models to illustrate this and a picture from a contemporary text book is shown in Figure 7.

Figure 3. Collie’s triboluminescent ring

Figure 4. The forerunner of the neon display sign

Figure 5. Collie”s X-ray image of a snake

Figure 6. Collie’s picture of a needle in a woman’s thumb

1 2 3 4

Figure 7. The interconverting Collywobble

Edward TurnerWhen the Department was opened in 1828, the first Professor to be appointed was Edward Turner. He was born in Jamaica in 1796 but came with his family to England with his family when he was a boy. He graduated in medicine in Edinburgh, but in 1820 decided to follow a career in chemistry, and at the time he was appointed at UCL he was Professor of Chemistry in Edinburgh. He died in 1837 at the young age of 41 and no engraving or portrait of him appears to have been made, the only image being the bust which his students commissioned after he had died, which presides over the teaching laboratory.

Professor Robert Lancashire of the University of the West Indies has been searching the local records for information of the Turner family and has come across the following picture which formed part of an advertisement by ICI in the local paper, The Daily Gleaner, on 30 August 1948, about the time when the UWI was founded.

ICI May of course have copied the image from our bust, but it does open the faint possibility that some picture of Turner exists elsewhere.

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UCL Chemistry NEWSLETTER UCL Chemistry NEWSLETTER24 25

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Graham Doggett

has retired from the Mathematics Department at the University of York and is now living in Berkhamsted. He is fighting a rare form of Alzheimer’s disease and he and the author Terry Pratchett, who is similarly afflicted, have been active in the Azheimers Society’s campaign.(see Google). The second edition of his book with Martin Crockett, Maths for Chemists (ISBN 978-1-84873-359-5), has just been published in the Royal Society of Chemistry’s Tutorial Chemistry Texts series.

Linda Lim

(now Linda Lim Biaw Leng) who graduated B.Sc in 1987 and Ph.D. with David Crich in 1990, is a Senior Lecturer at the University of Brunei Darussalam. They started a degree programme in Chemistry in 2005 and she has been busy building up the research facilities and establishing a research programme focussing on indigenous natural products and biomas.

Wang Chan

who graduated in 1983, teaches chemistry in a secondary school run by the Tung Wah Group of Hospitals, a not-for profit charity in Hong Kong. His daughter Elizabeth is doing a statistics degree here at UCL.

Dr Jonathan Dann

Since graduating in 1996, Jonathan now has three daughters (twins Esme and Isobel and recent arrival Edie). Jonathan now works as a Managing Director at Bear Stearns in equity research covering the telecom sector.

Dr. Loraine Foleyis a PDRA at the Department of Biochemistry, University of Cambridge. (at UCL, c. 2000)

Dr. Gregory Smith

is now Andrew W. Mellon Assistant Professor of Conservation Science in the Department of Conservation Science, Buffalo State College, Buffalo, NY, USA. (at UCL c. 2000).

John Bloodworth

was a B.Sc. and Ph.D. student in the Department and then a Ramsay Fellow, and a member of the staff from 1968 to 1998. He is living in Southampton where his wife, Sally, is on the staff of the University’s Chemistry Department.

Kai Ng

(Ph.D. with Alwyn Davies in 1990) is at Hong Kong University of Science and Technology where his research involves collaborative industrial projects with local companies in technology development and transfer. He will be visiting the Department this August.

When the College opened in 1828, the Professor of Chemistry who was appointed was Edward Turner. One of his students was John William Draper who later emigrated to the United States and became Professor of Chemistry at New York University. He had a distinguished career, particularly in the new field of photography. He was the first to photograph the moon (1840) and the Great Orion Galaxy (1880), and he is known as thefirst astrophotographer.

In 1876, Draper was the Founding President of the American Chemical Society; this happens to be the same year as our Chemical and Physical Society was founded. To commemorate the 125th anniversary of their founding, and as part of their National Historic Chemical Landmarks programme, the ACS struck a medal carrying Draper’s image, and they have presented one to this department. It is shown below:

John William Draper

GRANTS AND AWARDS

GRANTS AWARDED 2011-2012Precursor Chemistry and the CVD of Transparent Conducting Oxides EPSRC £ 461,64501-Nov-12 PI: Prof Claire Carmalt

EPSRC Doctoral Training Grant 2012-2016 EPSRC £ 91,64301-Oct-12PI: Prof Nora De Leeuw

EPSRC Doctoral Training Grant 2012-2016 EPSRC £ 342,57201-Oct-12PI: Prof Ivan Parkin

EPSRC Doctoral Training Grant 2012-2016EPSRC £ 85,64301-Oct-12PI: Prof Charles Marson

EPSRC Doctoral Training Grant 2012-2016 EPSRC £ 85,64301-Oct-12PI: Dr Michael Porter

Complexity-Generating Hydration Reactions via Metal-Catalysed Reaction of Boronic Acids with Alkenes EPSRC £ 345,13610-Sep-12PI: Dr Tom Sheppard

Studies of Non-Covalent Interactions of Functional Groups with PI SystemsLEVERHULME TRUST £ 155,64801-Sep-12PI: Prof William Motherwell

Development of Novel Sulfonamide-Based PeptidomimeticsLEVERHULME TRUST £ 78,17001-Sep-12PI: Dr Jon Wilden

Pure Beams of Free Radicals for Studies of Radical-Surface ChemistryEPSRC £ 940,10720-Aug-12PI: Prof Stephen Price

Nucleation and Growth of Iron Sulfides: Liking Theory and Experiment NERC £ 333,71817-Aug-12PI: Prof Nora De Leeuw

Effective Adsorbents for Establishing Solids Lopping as a Next Generation NG PCC TechnologyEPSRC £ 213,79101-Aug-12PI: Prof Xiao Guo

Searching for ‘Cryptoelectrons’: Redox Chemistry of Insulating MaterialsEPSRC£ 237,74418-Jul-12PI: Dr Katherine Holt

Modelling Radiation Effects in Complex Materials for Nuclear Energy ApplicationsROYAL SOCIETY£ 158,24601-Jul-12PI: Prof Nora De Leeuw

Catalytic Transformation of Bio-Derived Platform MoleculesEPSRC£ 66,82601-Jul-12PI: Prof Paul McMillan

Development of Novel Sulfonamide-Based Peptide TherapeuticsWELLCOME TRUST£ 1,52001-Jul-12PI: Dr Jon Wilden

Centre for Catalytic Science: Coordinating, Promoting and Advancing the UK Catalysis SectorEPSRC£ 628,40701-Jun-12PI: Prof Richard Catlow

Modelling Composition – Solubility Relationships in Bio-Active Phosphate GlassesEPSRC£ 334,76601-Apr-12PI: Prof Nora De Leeuw

Global Engagement for Global Impact: Strategic Interaction with China, India, Germany and USAEPSRC£ 72,00001-Apr-12PI: Prof Xiao Guo

Global Engagement for Global Impact: Strategic Interaction with China, India, Germany and USAEPSRC£ 72,28901-Apr-12PI: Dr Andrew Wills

Institutional Sponsorship 2012 – University College LondonEPSRC£ 8,33201-Apr-12PI: Dr Susan Perkin

Molecular Modelling for Energy Efficiency ROYAL SOCIETY £ 150,000 01-Mar-12PI: Prof Nora De Leeuw

A New Approach to the Chemical Modification of Antibodies Via Maleimide Bridging of DisulfidesBBSRC£ 140,09901-Mar-12PI: Dr Jamie Baker

Survival and Adaptability of Organisms at Gigapascal PressuresLEVERHULME TRUST£ 164,15920-Feb-12PI: Prof Paul McMillan

Large Scale Lattice Boltzmann for Biocolloidal SystemsEPSRC£ 519,28301-Feb-12 PI: Prof Peter Coveney


GRANTS AND AWARDS

26 27

GRANTS AND AWARDS

Mechanisms of Lubrication by Nano-Confined Ionic LiquidTAIHO KOGYO TRIBOLOGY RESEARCH FOUNDATION£ 15,73915-Jan-12PI: Dr Susan Perkin

Deep Life 1: Microbial Carbon Transformation in Rock Hosted Deep Surface HabitatsALFRED P SLOAN FOUNDATION£ 130,24101-Jan-12PI: Prof Paul McMillan

Latent Thioesters in Protein Chemistry and Chemical BiologyEPSRC£ 331,40101-Nov-11PI: Dr Derek Macmillan

Inspire: Robust Bicatalysis for Energy Solutions (2)EPSRC£ 10,00001-Nov-11PI: Dr Susan Perkin

Sizing Forensic Nucleotide Repeat Sequences with NanoporesLEVERHULME TRUST£ 113,00104-Oct-11PI: Dr Stefan Howorka

Theoretical Studies of Actinide Complexation with Macrocyclic Ligands: Identifying Synthetic Targets and Real-World ApplicationsEPSRC £ 594,43301-Oct-11PI: Dr Andrew Kerridge

A More Rational Design of Bioactive Glasses based on Computer ModellingROYAL SOCIETY£ 360,78901-Oct-11PI: Dr Antonio Tilocca

HPC Simulations of Complex Solids and Clusters using Static Lattice Techniques EPSRC £ 272,43801-Oct-11 PI: Dr Scott Woodley

The Role of Solution Chemistry in Controlling Molecular Crystal PolymorphismROYAL SOCIETY £ 84,30701-Oct-11PI: Dr Devis Di Tommaso

MRC Doctorial Training Grant (DTG) 2011-2015MRC£ 63,27401-Oct-11 PI: Prof Stephen Caddick

CRESTA – Collaborative Research into Exascale Systemware, Tools and ApplicationsEUROPEAN COMMISSION FP7£ 413,73001-Oct-11PI: Prof Peter Coveney

Energy Surf: Surfaces of Energy Functional Metal OxidesEUROPEAN COMMISSION FP7£ 1,773,51101-Oct-11PI: Prof Geoff Thornton

BB/I016635/1BBSRC£ 99,93201-Oct-11PI: Dr Jamie Baker

2011-20EPSRC£ 69,12101-Oct-11PI: Mr. Mark Burgess

2011-20EPSRC£ 69,12101-Oct-11PI: Prof Helen Hailes

Spotlight on the Water Molecule: The Dynamics & Chemistry of its Solid FormROYAL SOCIETY£ 535,48501-Oct-11PI: Dr Christoph Salzmann

EUDAT - EUropean DATa EUROPEAN COMMISSION FP7£ 171,91101-Oct-11PI: Prof Peter Coveney

Scalable Quantum Chemistry with Flexible EmbeddingEPSRC£ 212,36601-Oct-11 PI: Prof Richard Catlow

Towards a Fundamental Understanding of Smart Windows Coating Based on Doped Vanadium OxideEPSRC£ 86,30301-Sep-11PI: Dr Ricardo Grau Crespo

Research Visit to Lawrence Berkeley Laboratory for Metal Oxide/Liquid Interfaces at the Advanced Light SourceEPSRC£ 21,03401-Sep-11PI: Prof Geoff Thornton

Flame Electrolytic Deposition; Feasibility StudyKeytech Advisory Ltd£ 25,00001-Sep-11PI: Dr Daren Caruana

HELEN KIMBER – Interstellar Reactions on and under Molecular Ices (Sponsor: MAX PLANCK) Supervisor: Dr Stephen Price, commencing on 01 Jan 2013

FAHAD SYED - Process for the Manufacture of CD Sulphide and De-containing Pigments and their Precursors (Sponsor: James M. Brown Ltd.) Supervisor: Prof Jawwad Darr, commencing on 24 Sep 2012

TOMOS HARRIS - Anti-Friction Coatings (Sponsor: SABMiller plc) Supervisor: Prof Ivan Parkin. commencing on 24 Sep 2012

REBECCA HYLTON - Crystal Structure Prediction of Chiral Molecules (Sponsor: Max Planck)Supervisor: Prof Sally Price, commencing on 24 Sep 2012

KAROLINA BIEGAJ - Development of Novel Sulphonamide Based Peptide Therapeutics (Sponsor: Wellcome Trust). Supervisor: Dr Jon Wilden, commenced on 01 Jul 2012

LIAM BENNETT - Oxidative and Reductive Properties of Rare-Earth Metal Oxides: Co Oxidation and No Reduction (Sponsor: Johnson Matthey Plc) Supervisor: Prof Nora De Leeuw, commenced on 01 Oct 2011

KAY ALICIA RIGBY - The Bubble Nucleation, Growth and Subsequent Effects on the Physiochemical Properties of Palladium Tritide (Sponsor: Atomic Weapons Est. (AWE) Supervisor: Prof Nora De Leeuw, commenced on 01 Oct 2011

NEW STUDENTSHIPSJANE DISNEY - Computational Screening of Supported Metal Films (Sponsor: Johnson Matthey Plc) Supervisor: Prof Nora De Leeuw, commenced on 01 Oct 2011

ROBERT FOSTER – The Development of Sustainable Routes towards Highly Functionalised Aromatic Rings Using (2+2+2) Cyclotrimerisation Reactions. (Sponsor: GlaxoSmithKline Research and Development Ltd) Supervisor: Helen Hailes, commenced on 01 Oct 2011

JOE MANZI – Transparent Conductive Oxide Coatings on Glass (Sponsor: Pilkington Plc.)Supervisor: Prof Ivan Parkin, commenced on 01 Oct 2011

ADAM CRYAR – The Development of Mass Spectrometry and Ion-Mobility Based Methods for the Study of Oligonucleotide Structure, Topology and Interactions (Sponsor: Waters UK Ltd). Supervisor: Dr Konstantinos Thalassinos, commenced on 01 Oct 2011

CLAIR CHEW – Transparent Conducting Oxides and Tco-Nanoparticle Composites (Sponsor: Johnson Matthey Plc.) Supervisor: Prof Ivan Parkin, commenced on 01 Oct 2011

RICHARDS & TRAN – Understanding Childhood Resilience and the Impact of Maltreatment: A Neurocognitive Investigation (Sponsor: Novartis Pharmaceuticals UK Ltd) Supervisor: Dr Jamie Baker, commenced on 01 Oct 2011

ANDREW SMITH – Modelling of the Hyperstoiciometric U03, U308 and U409 Phases (Sponsor: Atomic Weapons Establishment (AWE). Supervisor: Prof Nora De Leeuw, commenced on 01 Oct 2011

R HUCKVALE – Trafficking of Gabaa Receptors (Sponsor: PFIZER Ltd) Supervisor: Dr Jamie Baker, commenced 26 Sep 2011

PRAGNA KIRI – Polyoxometalate Catholytes for Fuel Application (Sponsor: ACAL Energy Ltd)Supervisor: Prof Claire Carmalt, commenced 26 Sep 2011

ALEX O’MALLEY – Neutron Scattering Studies of Microporous Catalysts (Sponsor: Science & Technology Facilities Council (EX-PPARC)) Supervisor: Prof Richard Catlow, commenced 26 Sep 2011

FLETCHER - BBSRC PhD Training Programme (Sponsor: BBSRC) Supervisor: Dr Jamie Baker, commenced 26 Sep 2011

GARY DAVIES - Open Petascale LB3D (Sponsor: Fujitsu Laboratories of Europe Ltd). Supervisor: Prof Peter Coveney, commenced 12 Sep 2011

BEN ROBINSON - Water Splitting Diodes Project; TWI Coatings Eng.D.(Sponsor: TWI LTD). Supervisor: Prof Jawwad Darr, commenced 01 Sep 2011


PUBLICATIONSPUBLICATIONS

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AM. H. Abraham, T. W. Stephens, A. Wilson, N. Dabadge, A. Tian, H. J. Hensley, M. Zimmerman and W.E.Acree, Jr. Correlation of solute partitioning into isooctane from water and from the gas phase based on updated Abraham equations, Global J. Phys. Chem., 2012, 3: 9

M. H. Abraham and R. P. Austin, The effect of ionized species on microsomal binding. Eur. J. Med. Chem., 2012, 47, 202-205.

M. H. Abraham, R. Sánchez-Moreno, J. E. Cometto-Muñiz and William S. Cain, An algorithm for 353 odor detection thresholds in humans, Chem. Senses, 2012, 37, 207-218.

M. H. Abraham, W. E. Acree, Jr. and L. M. Grubbs . “Prediction of Partition Coefficients and Permeability of Drug Molecules in Biological Systems with Abraham Model Solute Descriptors Derived from Measured Solubilities and Water-to-Organic Solvent Partition Coefficients” in Toxicity and Drug Testing (W. E. Acree, Editor), INTECH Publishers, Chapter 5, pp. 91-128 (2012).

M. H. Abraham, W. E. Acree, Jr. and L. M. Grubbs. “Prediction of Toxicity, Sensory Responses and Biological Responses with the Abraham Model” in Toxicity and Drug Testing (W. E. Acree, Editor), INTECH Publishers, Chapter 12, 261-296 (2012).

M. H. Abraham, T. W. Stephens, M. Loera, M. Calderas, R. Diaz, N. Montney and W.E.Acree, Jr. Determination of Abraham model solute descriptors for benzoin based on measured solubility ratios, Phys. Chem. Liquids, 2012, 50, 254-265.

K. Zhang, M. Chen, G. K. E. Scriba, A. Fahr and X. Lui. Human skin permeation of neutral species and ionic species: extended linear free-energy relationship analysis, J. Pharm. Sci., 101 (2012) 2034 -2044.

M. H. Abraham and W. E. Acree, Jr. The hydrogen bond properties of water from 273K to 573K; equations for the prediction of gas-water partition coefficients, Phys. Chem. Chem. Phys., 14 (2012) 7433-7440.

M. H. Abraham, The permeation of neutral molecules, ions and ionic species through membranes: brain permeation as an example, J. Pharm. Sci., 100 (2011), 1690-1701.

M. H. Abraham, E. E. Hills, A. Hersey and C.D. Bevan, Diffusion coefficients in ethanol and in water at 298K: Linear free energy relationships, Fluid Phase, Equilib., 303 (2011) 45-55.

M. H. Abraham, L. M. Grubbs, S. Ye, M. Saifullah, M. C. McMillan-Wiggins, W. E. Acree, Jr. P. Twu and J. L. Anderson, Correlations describing gas-to-ionic liquid partitioning at 323 K based on ion-specific equation coefficients and group contribution versions of the Abraham model, Fluid Phase Equilib., 301 (2011) 257-266.

M. H. Abraham, L. Honcharova, S. A. Rocco, W. E. Acree, Jr. and K. M. De Fina. The lipophilicity and hydrogen bond strength of pyridine-N-oxides and protonated pyridine-N-oxides, New J. Chem., 35 (2011) 930-936.

M. H. Abraham, K. Holley and W. E. Acree, Jr. Determination of Abraham model solute descriptors for 2-ethylanthraquinone based on measured solubility ratios, Phys. Chem. Liquids, 49 (2011) 355-365.

M.H.Abraham and W.E.Acree, Jr. Hydrogen bond descriptors and other properties of ion pairs, New J. Chem., 35 (2011) 1740-1750.

M.H.Abraham and W.E.Acree, Jr. Partition coefficients and solubilities of compounds in the water-ethanol solvent system, J. Soln. Chem., 40 (2011) 1279-1290.

M. H. Abraham, T. W. Stephens, N. E. De La Rosa, M. Saifullah, S. Ye, V. Chou, A. N. Quay, W.E.Acree, Jr. Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase, Fluid Phase Equilib., 308 (2011) 64-71.

M. H. Abraham, K. Zhang, M. Chen, G. K. E. Scriba, A. Fahr and X. Lui. Linear free energy analysis of retention factors in cerasome electrokinetic chromatography intended for predicting skin permeation, J. Pharm. Sci., 100 (2011) 3105-3113.

M. H. Abraham, T. W. Stephens, N. E. De La Rosa, M. Saifullah, S.Ye, V. Chou, A. N. Quay, and W.E.Acree, Jr. Abraham model correlations for transfer of neutral molecules and ions to sulfolane, Fluid Phase Equilib., 309 (2011) 30-35.

M. H. Abraham, T. W. Stephens, N. E. De La Rosa, M. Saifullah, S. Ye, V. Chou, A. N. Quay, W.E.Acree, Jr. Enthalpy of solvation correlations for organic solutes and gases dissolved in 2-propanol, 2-butanol, 2-methyl-1-propanol and ethanol, Thermochim. Acta, 523 (2011) 214-220.

M. H. Abraham, S. Ye, M. Saifullah, L. M. Grubbs, M. C. McMillan-Wiggins, P. Acosta, D. Mejorado, I. Flores and W. E. Acree, Jr. Determination of the Abraham model solute descriptors for 3,5-dinitro-2-methylbenzoic acid from measured solubility data in organic solvents, Phys. Chem. Liquids, 2011, 49 (6), 821-829.

M.H.Abraham and W.E.Acree, Jr. The transfer of neutral molecules, ions and ionic species from water to benzonitrile; comparison with nitrobenzene. Thermochimica Acta, 2011, 526, 22-28.

M. H. Abraham, M. Saifullah, S. Ye, L. M. Grubbs, N. E. De La Rosa and W. E. Acree, Jr. Abraham model correlations for the transfer of neutral molecules to tetrahydrofuran and to 1,4-dioxane and for transfer of ions to tetrahydrofuran, J. Soln. Chem., 2011, 40, 2082-2094.

M. H. Abraham, L. M. Grubbs, S. Ye, M. Saifullah, W. E. Acree, Jr., P. Twu, J. L. Anderson and G. A. Baker Correlation of the solubilizing abilities of hexyl (trimethylammonium) bis((trifluoromethyl)

sulfonyl)imide, 1-propyl-1-methylpiperidinium bis((trifluoromethyl) sulfonyl)imide, and 1-butyl-1-methyl-pyrolidinium thiocyanate, J. Soln. Chem., 2011, 40, 2000-2022.

M. H. Abraham, R.E. Smith, R. Luchtefeld, A. J. Boorem, R. Luo and W. E. Acree, Jr. Prediction of solubility of drugs and other compounds in organic solvents, J. Pharm. Sci., 99 (2010) 1500-1515.

M.H.Abraham and W.E.Acree, Jr. Equations for the transfer of neutral molecules and ionic species from water to organic phases, J. Org. Chem., 75 (2010) 1006-1015.

M. H. Abraham, R. Sánchez-Moreno, J. Gil-Lostes, W. E. Acree, Jr, J. E. Cometto-Muñiz and William S. Cain, The biological and toxicological activity of gases and vapors, Toxicology in Vitro, 24 (2010) 357-362.

M.H.Abraham, W.E.Acree, Jr., A. J. Leo, D. Hoekman and J. E. Cavanaugh, Water-solvent partition coefficients and log P values as predictors for blood-brain distribution, J. Pharm. Sci., 99 (2010) 2492-2501.

M. H. Abraham and J. E. Cometto-Muñiz. Odor detection by humans of lineal aliphatic aldehydes and helional as gauged by dose-response functions, Chem. Senses, 35 (2010) 289-299.

M. H. Abraham, J. E. Cometto-Muñiz, William S. Cain, R. Sánchez-Moreno and J. Gil-Lostes, Nasal Chemosensory Irritation in Humans, Chapter 12, pp 187-202, in ‘Toxicology of the Nose and Upper Airways, Ed. J. B. Morris and D. J. Shusterman, Informa Healthcare USA, New York, 2010.

M. H. Abraham, R. Sánchez-Moreno, J. Gil-Lostes, J. E. Cometto-Muñiz and W. S. Cain, Physicochemical Modeling of Sensory Irritation in Humans and Experimental Animals, Chapter 25, pp 376-389, in ‘Toxicology of the Nose and Upper Airways, Ed. J. B. Morris and D. J. Shusterman, Informa Healthcare USA, New York, 2010.

M.H.Abraham and W.E.Acree, Jr., Solute descriptors for phenoxide anions and their use to establish correlations of rates of reaction of anions with iodomethane, J. Org. Chem., 75 (2010) 3021-3026.

M. H. Abraham, L. M. Grubbs, S. S. Achi and W.E.Acree, Jr. Reply to comments of Endo and Gross concerning ‘development of correlations for describing solute transfer into acyclic alcohols based on the Abraham model and fragment-specific equation coefficients’, Fluid Phase Equilibr., 2010, 295, 148-150.

M. H. Abraham, L. M. Grubbs and W.E.Acree, Jr. Mathematical correlations for describing enthalpies of solvation of organic vapors and gaseous solutes into ionic liquid solvents, Thermochim. Acta, 509 (2010) 87-92.

M. H. Abraham, L. M. Grubbs, M. Saifullah, N. E. De La Rosa, W.E.Acree, Jr. Q. Xhao and J. L. Anderson, Cation-specific and anion-specific Abraham model

correlations for solute transfer into ionic liquid solvents, Global J. Phys. Chem., 1 (2010) 1-19.

M. H. Abraham, L. M. Grubbs, M. Saifullah, N. E. De La Rosa, S. S. Achi and W.E.Acree, Jr. Mathematical correlations for describing solute transfer into functionalized alkane solvents containing hydroxyl, ether, ester or ketone solvents, Fluid Phase Eq., 298 (2010) 48-53.

M.H.Abraham and W.E.Acree, Jr. The transfer of neutral molecules, ions and ionic species from water to ethylene glycol and to propylene carbonate; descriptors for pyridinium cations, New J. Chem., 34 (2010) 2298-2305.

M.H.Abraham and W.E.Acree, Jr. The transfer of neutral molecules, ions and ionic species from water to wet octanol, Phys. Chem. Chem. Phys., 12 (2010) 13182-13188.

M. H. Abraham and J.E. Cometto-Muñiz. Structure-activity relationships on the odor detectability of homologous carboxylic acids by humans, Exp. Brain Res., 207 (2010) 75-84.

M. H. Abraham, L. M. Grubbs and W.E.Acree, Jr. Correlation of enthalpies of solvation of organic vapors and gases in ionic liquid solvents using a group contribution version of the Abraham solvation parameter model, Thermochim. Acta, 511 (2010) 96-101.

M.H.Abraham, J. M. R. Gola, J. E. Cometto-Muñiz and W.E.Acree, Jr., Hydrogen bonding between solutes in solvents octan-1-ol and water, J. Org. Chem., 75 (2010) 7651-7658.

M. H. Abraham, X. J. Zhang, H. W. Qin, L. M. Su, W. C. Qin, M. Y. Zou, L. X. Sheng and Y. H. Zhao Interspecies correlations of toxicity to eight aquatic organisms: theoretical considerations, Science Total Environ., 408 (2010) 4549-4555.

M. H. Abraham, W. C. Qin, L. M. Su., X. J. Zhang, H. W. Qin, Y. Wen, Z. Guo, F. T. Sun, L. X. Sheng and Y. H. Zhao Toxicity of organic pollutants to seven aquatic organisms: effect of polarity and ionization, SAR and QSAR in Environ. Research, 21 (2010) 389-401.

M. H. Abraham, Y. H. Zhao, X. J. Zhang, Y. Wen, F. T. Sun, Z. Guo, W. C. Qin, H. W.Qin, J. L. Xu and L. X. Sheng Toxicity of organic chemicals to Tetrahymena pyriformis: effect of polarity and ionization on toxicity, Chemosphere, 79 (2010) 72-77.

M. H. Abraham, T. W. Stephens, M. Loera, A. N. Quay, V. Chou, C. Shen, A. Wilson and W.E.Acree, Jr. Correlation of solute transfer into toluene and ethylbenzene from water and from the gas phase based on the Abraham model, Open Thermodyn. J., 2011, 5, 104-121.

Ainsworth, RI and Di Tommaso, D and de Leeuw, NH (2011) A density functional theory study of structural, mechanical and electronic properties of crystalline

phosphorus pentoxide. JOURNAL OF CHEMICAL PHYSICS, 135 (23) , Article ARTN 234513. 10.1063/1.3666017.

Alhumaimess, M and Lin, Z and Weng, W and Dimitratos, N and Dummer, NF and Taylor, SH and Bartley, JK and Kiely, CJ and Hutchings, GJ (2012) Oxidation of Benzyl Alcohol by using Gold Nanoparticles Supported on Ceria Foam. CHEMSUSCHEM , 5 (1) 125 - 131. 10.1002/cssc.201100374

Aliev, AE and Mia, ZA and Khaneja, HS and King, FD (2012) Structures in solutions from joint experimental-computational analysis: applications to cyclic molecules and studies of noncovalent interactions. J Phys Chem A , 116 (3) 1093 - 1109. 10.1021/jp211083f.

Aliev, AE and Law, RV, (2011) Solid-state NMR spectroscopy. In: Kamienska-Trela, K, (ed.) Nuclear Magnetic Resonance. (254 - 310). RSC Publishing.: Cambridge.

Aliev, AE and Mann, SE and Rahman, AS and McMillan, PF and Corà, F and Iuga, D and Hughes, CE and Harris, KD (2011) High-resolution solid-state 2H NMR spectroscopy of polymorphs of glycine. J Phys Chem A , 115 (44) 12201 - 12211. 10.1021/jp207592u.

Almora-Barrios, N and De Leeuw, NH (2012) Molecular Dynamics Simulation of the Early Stages of Nucleation of Hydroxyapatite at a Collagen Template. CRYSTAL GROWTH & DESIGN, 12 (2) 756 - 763. 10.1021/cg201092s1.

Anderson, JC and Blake, AJ and Koovits, PJ and Stepney, GJ (2012) Diastereoselective reductive nitro-mannich reactions. J Org Chem, 77 (10) 4711 - 4724. 10.1021/jo300535h.

Anderson, JC and Moreno, RB (2012) Synthesis of ureas from titanium imido complexes using CO2 as a C-1 reagent at ambient temperature and pressure. Org Biomol Chem, 10 (7) 1334 - 1338. 10.1039/c1ob06576a.

Anderson, JC and McCarthy, RA and Paulin, S and Taylor, PW (2011) Anti-staphylococcal activity and beta-lactam resistance attenuating capacity of structural analogues of (-)-epicatechin gallate. BIOORG MED CHEM LETT, 21 (23) 6996 - 7000. 10.1016/j.bmcl.2011.09.116.

Andrey V. Protchenko, Krishna Hassomal Birjkumar, Deepak Dange, Andrew D. Schwarz, Dragoslav Vidovic, Cameron Jones, Nikolas Kaltsoyannis, Philip Mountford and Simon Aldridge, A stable two-coordinate acyclic silylene, J. Am. Chem. Soc., 134, 6500–6503 (2012) DOI: 10.1021/ja301042u

Arlin, JB and Price, LS and Price, SL and Florence, AJ (2011) A strategy for producing predicted polymorphs: catemeric carbamazepine form V. CHEM COMMUN, 47 (25) 7074 - 7076. 10.1039/c1cc11634g.

Ascenzi, D and Aysina, J and Zins, EL and Schroder, D and Zabka, J and Alcaraz, C and Price, SD and Roithova, J (2011) Double ionization of cycloheptatriene and the reactions of the resulting C7Hn2+ dications (n=6, 8) with xenon. PHYS CHEM CHEM PHYS, 13 (41) 18330 - 18338. 10.1039/c1cp21634a.

BBaboo, JZ and Galman, JL and Lye, GJ and Ward, JM and Hailes, HC and Micheletti, M (2012) An automated microscale platform for evaluation and optimization of oxidative bioconversion processes. Biotechnology Progress, 28 (2) 392 - 405.

Baboo, JZ and Galman, JL and Lye, GJ and Ward, JM and Hailes, HC and Micheletti, M (2012) An automated microscale platform for evaluation and optimization of oxidative bioconversion processes. Biotechnol Prog, 28 (2) 392 - 405. 10.1002/btpr.1500.

Bachman, M and Mann, SE and Sheppard, TD (2012) Rapid synthesis of highly functionalised alpha-amino amides and medium ring lactones using multicomponent reactions of amino alcohols and isocyanides. ORGANIC & BIOMOLECULAR CHEMISTRY, 10 (1) 162 - 170. 10.1039/c1ob06534c.

Banks, ST and Bramwell, ST (2012) Magnetic frustration in the context of pseudo-dipolar ionic disorder. EPL, 97 (2), Article ARTN 27005. 10.1209/0295-5075/97/27005.

Banks, ST and Bramwell, ST (2011) Magnetic frustration in the context of pseudo-dipolar ionic disorder.

Bardwell, DA and Adjiman, CS and Arnautova, YA and Bartashevich, E and Boerrigter, SXM and Braun, DE and Cruz-Cabeza, AJ and Day, GM and Della Valle, RG and Desiraju, GR and van Eijck, BP and Facelli, JC and Ferraro, MB and Grillo, D and Habgood, M and Hofmann, DWM and Hofmann, F and Jose, KVJ and Karamertzanis, PG and Kazantsev, AV and Kendrick, J and Kuleshova, LN and Leusen, FJJ and Maleev, AV and Misquitta, AJ and Mohamed, S and Needs, RJ and Neumann, MA and Nikylov, D and Orendt, AM and Pal, R and Pantelides, CC and Pickard, CJ and Price, LS and Price, SL and Scheraga, HA and van de Streek, J and Thakur, TS and Tiwari, S and Venuti, E and Zhitkov, IK (2011) Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 67 535 - 551. 10.1107/S0108768111042868.

Berna, AZ and Vergara, A and Trincavelli, M and Huerta, R and Afonja, A and Parkin, IP and Binions, R and Trowell, S (2011) Evaluating Zeolite-Modified Sensors: towards a faster set of chemical sensors. In: Gouma, P, (ed.) OLFACTION AND ELECTRONIC NOSE: PROCEEDINGS OF THE 14TH INTERNATIONAL SYMPOSIUM ON OLFACTION AND ELECTRONIC NOSE. (pp. 50 - 52). AMER INST PHYSICS



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Pasini, T and Piccinini, M and Blosi, M and Bonelli, R and Albonetti, S and Dimitratos, N and Lopez-Sanchez, JA and Sankar, M and He, Q and Kiely, CJ and Hutchings, GJ and Cavani, F (2011) Selective oxidation of 5-hydroxymethyl-2-furfural using supported gold-copper nanoparticles. GREEN CHEM, 13 (8) 2091 - 2099. 10.1039/c1gc15355b.

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Powner, MW and Sutherland, JD (2011) Prebiotic chemistry: a new modus operandi. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES, 366 (1580) 2870 - 2877. 10.1098/rstb.2011.0134.

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Powner, MW and Sutherland, JD and Szostak, JW (2011) The Origins of Nucleotides. SYNLETT (14) 1956 - 1964. 10.1055/s-0030-1261177.

Protchenko, AV and Birjkumar, KH and Dange, D and Schwarz, AD and Vidovic, D and Jones, C and Kaltsoyannis, N and Mountford, P and Aldridge, S (2012) A Stable Two-Coordinate Acyclic Silylene. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134 (15) 6500 - 6503. 10.1021/ja301042u.

Pugh, D and Marchand, P and Parkin, IP and Carmalt, CJ (2012) Group 13 beta-Ketoiminate Compounds: Gallium Hydride Derivatives As Molecular Precursors to Thin Films of Ga2O3. INORGANIC CHEMISTRY, 51 (11) 6385 - 6395. 10.1021/ic3006794.

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Pugsley, AJ and Bull, CL and Sella, A and Sankar, G and McMillan, PF (2011) XAS/EXAFS studies of Ge nanoparticles produced by reaction between Mg2Ge and GeCl4. J SOLID STATE CHEM, 184 (9) 2345 - 2352. 10.1016/j.jssc.2011.06.020.

QQazi, SJS and Rennie, AR and Cockcroft, JK (2012) Orientation of a Dispersion of Kaolinite Flowing in a Jet. LANGMUIR, 28 (8) 3704 - 3713. 10.1021/la204864p.

Quesada Cabrera, R and Meersman, F and McMillan, PF and Dmitriev, V (2011) Nanomechanical and structural properties of native cellulose under compressive stress. Biomacromolecules, 12 (6) 2178 - 2183.

Quilliam, JA and Bert, F and Colman, RH and Boldrin, D and Wills, AS and Mendels, P (2011) Ground state and intrinsic susceptibility of the kagome antiferromagnet vesignieite as seen by V-51 NMR. PHYS REV B, 84 (18), Article 180401. 10.1103/PhysRevB.84.180401.

RRaza, Z and Woods, PM and Kelly, G and Viti, S and Slater, B and Brown, WA and Puletti, F and Burke, DJ (2012) On the formation of glycolaldehyde in dense molecular cores, Astrophys. J., 750, 19 DOI: 10.1088/0004-637X/750/1/19

Raza, Z and Alfe, D and Salzmann, CG and Klimes, J and Michaelides, A and Slater, B (2011) Proton ordering in cubic ice and hexagonal ice; a potential new ice phase-XIc. PHYS CHEM CHEM PHYS, 13 (44) 19788 - 19795. 10.1039/c1cp22506e.

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Roldan, A and Illas, F and Tarakeshwar, P and Mujica, V (2011) Stability and Quenching of Plasmon Resonance Absorption in Magnetic Gold Nanoparticles. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2 (23) 2996 - 3001. 10.1021/jz201326k.

Roldan, A and Ricart, JM and Illas, F (2011) Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation. THEORETICAL CHEMISTRY ACCOUNTS, 128 (4-6) 675 - 681. 10.1007/s00214-010-0806-7.

Roydhouse, MD and Ghaini, A and Constantinou, A and Cantu-Perez, A and Motherwell, WB and Gavriilidis, A (2011) Ozonolysis in Flow Using Capillary Reactors. ORG PROCESS RES DEV, 15 (5) 989 - 996. 10.1021/op200036d.

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SSadiq, SK and Konnyu, B and Muller, V and Coveney, PV (2011) Reaction Kinetics of Catalyzed Competitive Heteropolymer Cleavage. J PHYS CHEM B, 115 (37) 11017 - 11027. 10.1021/jp206321b.

Salamat, A and Garbarino, G and Dewaele, A and Bouvier, P and Petitgirard, S and Pickard, CJ and McMillan, PF and Mezouar, M (2011) Dense close-packed phase of tin above 157 GPa observed experimentally via angle-dispersive x-ray diffraction. PHYS REV B, 84 (14) , Article 140104. 10.1103/PhysRevB.84.140104.

Salamat, A and Hector, AL and McMillan, PF and Ritter, C (2011) Structure, bonding, and phase relations in Bi 2Sn 2O 7 and Bi 2Ti 2O 7 pyrochlores: New insights from high pressure and high temperature studies. Inorganic Chemistry, 50 (23) 11905 - 11913.

Salzmann, CG and Radaelli, PG and Slater, B and Finney, JL (2011) The polymorphism of ice: five unresolved questions. PHYS CHEM CHEM PHYS, 13 (41) 18468 - 18480. 10.1039/c1cp21712g.

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PUBLICATIONS PUBLICATIONS

Silbert, G and Ben-Yaakov, D and Dror, Y and Perkin, S and Kampf, N and Klein, J (2011) Long-ranged attraction between disordered heterogeneous surfaces.

Silverstein, HJ and Cruz-Kan, K and Hallas, AM and Zhou, HD and Donaberger, RL and Hernden, BC and Bieringer, M and Choi, ES and Hwang, JM and Wills, AS and Wiebe, CR (2012) Pb3TeCo3V2O14: A Potential Multiferroic Co Bearing Member of the Dugganite Series. CHEMISTRY OF MATERIALS, 24 (4) 664 - 670. 10.1021/cm202502p.

Skipper, CVJ and Hoang, TKA and Antonelli, DM and Kaltsoyannis, N (2012) Transition Metal Hydrazide-Based Hydrogen-Storage Materials: the First Atoms-In-Molecules Analysis of the Kubas Interaction. CHEMISTRY-A EUROPEAN JOURNAL, 18 (6) 1750 - 1760. 10.1002/chem.201102715.

Stewart, JR and Ehlers, G and Wills, AS and Bramwell, ST and Gardner, JS (2012) Comment on “Magnetic structure of Gd2Ti2O7”. PHYSICAL REVIEW B, 85 (10), Article ARTN 106401. 10.1103/PhysRevB.85.106401.

Stoycheva, T and Vallejos, S and Blackman, C and Moniz, SJA and Calderer, J and Correig, X (2012) Important considerations for effective gas sensors based on metal oxide nanoneedles films. SENSORS AND ACTUATORS B-CHEMICAL, 161 (1) 406 - 413. 10.1016/j.snb.2011.10.052.

Stoycheva, T and Vallejos, S and Blackman, C and Moniz, SJA and Calderer, J and Correig, X (2012) Important considerations for effective gas sensors based on metal oxide nanoneedles films. Sensors and Actuators, B: Chemical, 161 (1) 406 - 413.

Strafford, J and Payongsri, P and Hibbert, EG and Morris, P and Batth, SS and Steadman, D and Smith, ME and Ward, JM and Hailes, HC and Dalby, PA (2012) Directed evolution to re-adapt a co-evolved network within an enzyme. J Biotechnol, 157 (1) 237 - 245. 10.1016/j.jbiotec.2011.11.017.

Swadling, JB and Coveney, PV and Greenwell, HC (2012) Stability of free and mineral-protected nucleic acids: Implications for the RNA world. GEOCHIMICA ET COSMOCHIMICA ACTA, 83 360 - 378. 10.1016/j.gca.2011.12.023.

Suter, JL and Coveney, PV and Anderson, RL and Greenwell, HC and Cliffe, S (2011) Rule based design of clay-swelling inhibitors. ENERG ENVIRON SCI, 4 (11) 4572 - 4586. 10.1039/c1ee01280k.

TTabor, AB (2011) The challenge of the lantibiotics: synthetic approaches to thioether-bridged peptides. ORG BIOMOL CHEM , 9 (22) 7606 - 7628. 10.1039/c1ob05946g.

Tedaldi, LM and Aliev, AE and Baker, JR (2012) [2+2] photocycloadditions of thiomaleimides. Chem Commun (Camb), 48 (39) 4725 - 4727. 10.1039/c2cc31673k.

Thomas, T and Blackman, CS and Parkin, IP and Carmalt, CJ (2011) Titanium arsenide films from the atmospheric pressure chemical vapour deposition of tetrakisdimethylamidotitanium and tert-butylarsine. DALTON T, 40 (40) 10664 - 10669. 10.1039/c1dt10457h.

Thornton, G (2011) Model catalyst for probling the surface science of water gas shift catalysis by ceria. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.

Thornton, G and Papageorgiou, A and Pang, C and Yim, O and Teobaldi, G and Chen, Q and Hofer, W and Beglitis, N (2011) Imaging and spectroscopy of wet electron states on TiO2. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. AMER CHEMICAL SOC

Thornton, G and Papageorgiou, A and Pang, C and Yim, O and Teobaldi, G and Chen, Q and Hofer, W and Beglitis, N (2011) Imaging and spectroscopy of wet electron states on TiO2. In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. AMER CHEMICAL SOC

Tilocca, A (2012) Molecular Dynamics methods for modeling complex interactions in biomaterials. Nanotechnology in Regenerative Medicine (Series: Methods in Molecular Biology), 811 285 - 301. 10.1007/978-1-61779-388-2_18.

Tilocca, A (2012) Molecular dynamics methods for modeling complex interactions in biomaterials. In: Navarro, M and Planell, JA, (eds.) Nanotechnology in Regenerative Medicine. (285 - 301). Springer: US.

Tilocca, A and Selloni, A (2012) DFT-GGA and DFT+U Simulations of Thin Water Layers on Reduced TiO2 Anatase. JOURNAL OF PHYSICAL CHEMISTRY C, 116 (16) 9114 - 9121. 10.1021/jp301624v.

Tiruvalam, RC and Pritchard, JC and Dimitratos, N and Lopez-Sanchez, JA and Edwards, JK and Carley, AF and Hutchings, GJ and Kiely, CJ (2011) Aberration corrected analytical electron microscopy studies of sol-immobilized Au plus Pd, Au{Pd} and Pd{Au} catalysts used for benzyl alcohol oxidation and hydrogen peroxide production. FARADAY DISCUSS, 152 63 - 86. 10.1039/c1fd00020a.

Tsunashima, R and Long, D-L and Endo, T and Noro, S-I and Akutagawa, T and Nakamura, T and Cabrera, RQ and McMillan, PF and Kögerler, P and Cronin, L (2011) Exploring the thermochromism of sulfite-embedded polyoxometalate capsules. Physical Chemistry Chemical Physics, 13 (16) 7295 - 7297.

Tulone, C and Sponaas, AM and Raiber, EA and Tabor, AB and Langhorne, J and Chain, BM (2011) Differential requirement for cathepsin D for processing of the full length and C-terminal fragment of the malaria antigen MSP1. PLoS One, 6 (10) e24886 - ?. 10.1371/journal.pone.0024886.

UUppal, MA and Ewing, MB and Parkin, IP (2011) One-Pot Synthesis of Core-Shell Silver-Gold Nanoparticle Solutions and Their Interaction with Methylene Blue Dye. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (29) 4534 - 4544. 10.1002/ejic.201100536.

VVallejos, S and Umek, P and Blackman, C (2011) Aerosol Assisted Chemical Vapour Deposition Control Parameters for Selective Deposition of Tungsten Oxide Nanostructures. In: JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY. (pp. 8214 - 8220). AMER SCIENTIFIC PUBLISHERS

Vanlint, D and Mitchell, R and Bailey, E and Meersman, F and Michiels, CW and MCMILLAN, P and Aertsen, A (2011) Rapid acquisition of gigapascal high pressure resistance by Escherichia coli. mBio, in press

Varsani, P and Afonja, A and Williams, DE and Parkin, IP and Binions, R (2011) Zeolite-modified WO3 gas sensors - Enhanced detection of NO2. SENSORS AND ACTUATORS B-CHEMICAL, 160 (1) 475 - 482. 10.1016/j.snb.2011.08.014.

Von Horsten, HF and Banks, ST and Clary, DC (2011) An efficient route to thermal rate constants in reduced dimensional quantum scattering simulations: Applications to the abstraction of hydrogen from alkanes. J CHEM PHYS , 135 (9) , Article 094311. 10.1063/1.3625960.

WWalsh, A and Catlow, CRA and Miskufova, M and Sokol, AA (2011) Electron and hole stability in GaN and ZnO. J PHYS-CONDENS MAT, 23 (33), Article 334217. 10.1088/0953-8984/23/33/334217.

Wang, Q and Grau-Crespo, R and de Leeuw, NH (2011) Mixing Thermodynamics of the Calcite-Structured (Mn,Ca)CO3 Solid Solution: A Computer Simulation Study. JOURNAL OF PHYSICAL CHEMISTRY B, 115 (47) 13854 - 13861. 10.1021/jp200378q

Ward, MD and Price, SD (2011) THERMAL REACTIONS OF OXYGEN ATOMS WITH ALKENES AT LOW TEMPERATURES ON INTERSTELLAR DUST. ASTROPHYSICAL JOURNAL, 741 (2), Article ARTN 121. 10.1088/0004-637X/741/2/121.

Warwick, MEA and Ridley, I and Binions, R (2011) Electric Fields in the Chemical Vapour Deposition Growth of Vanadium Dioxide Thin Films. In: JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY. (pp. 8158 - 8162). AMER SCIENTIFIC PUBLISHERS

Warwick, MEA and Binions, R (2011) On the Effects of Electric Fields in Aerosol Assisted Chemical Vapour Deposition Reactions of Vanadyl Acetylacetonate Solutions in Ethanol. In: JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY. (pp. 8126 - 8131). AMER SCIENTIFIC PUBLISHERS

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