chemistry new boundaries 2013

Analysing molecules for a career�Continued�investment�is�helping�to�push�the�boundaries�of�knowledge

Bubbles and sound combine in an exciting new cleaning system�Work�across�disciplines�has�resulted�in�the�development�of�a��revolutionary�new�cleaning�system

Connecting molecules in a 3D jigsawPredicting�how�molecules�fit�together�in�the�solid�state

Making materials of the future Chemistry is helping to transform the automotive and energy industries

Chemistry�New�Boundaries 2013�

In this issueWelcome to the latest edition of Chemistry New Boundaries, the University of Southampton’s Chemistry research magazine. In this issue we celebrate our successes and look to the future.

Eleven new members of staff have joined us over the last year, strengthening our team of world-class academics, who are actively researching across the breadth of the chemical sciences. The results of our

research could hold the key to unlocking innovative ways of generating and storing energy, of finding new ways of diagnosing and treating disease or potentially providing major improvements to the sustainability of the chemical industry.

To support our work, we have won over £11million in new research awards in 2011-12 with more investment to come this year. We have also won a core equipment grant of £900,000 from the Engineering and Physical Sciences Research Council (EPSRC) for new service nuclear magnetic resonance (NMR) and mass spectroscopy facilities that will transform characterisation within the department.

In addition to new research grants, the scientific excellence of several members of staff has been recognised with a number of awards and prizes. Particular congratulations go to Professor Phil Bartlett on his election to Fellowship of the Royal Society and Professors Malcolm Levitt and Jon Essex for their Wolfson Research Merit Awards.

Next year, we are launching new educational programmes such as our MSc in Instrumental Analytical Chemistry, which is highlighted in this magazine, and an exciting Chemistry and Biochemistry undergraduate degree run jointly with colleagues in Biological Sciences. More new programmes are in the pipeline.

Enterprise is also integral to our activities. Southampton Chemistry’s spin-out companies Ilika, Karus, ATDBio and Nanotecture highlight the importance we place on the real world impact of our research. New developments include our plans to establish a hub for flow electrosynthesis to support our work with industry in this area while Dr Peter Birkin’s work on the remarkable StarStream cleaning technology, with colleague Professor Tim Leighton in Engineering, won the Royal Society’s Brian Mercer award for Innovation and is a technology to watch in the future.

I hope you enjoy reading about the latest research from our department.

Professor Phil Gale, Head of Chemistry

For more information, visit www.southampton.ac.uk/chemistry/nb

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More highlightsRestoring sightTreatments for eye disease explored.Page 18

Knowledge and innovationSouthampton spin-outs successfully exploit research ideas.Page 21

1 Making materials of the future Chemistry is helping to transform the

automotive and energy industries. Page 4

2 Analysing molecules for a career

Continued investment is helping to push the boundaries of knowledge.

Page 10

3 Bubbles and sound combine in an exciting new cleaning system

Work across disciplines has resulted in the development of a revolutionary new cleaning system.

Page 12

4 Connecting molecules in a 3D jigsaw

Predicting how molecules fit together in the solid state.

Page 164

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44 Chemistry New Boundaries | University of Southampton

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Making materials of the futureResearch into sustainable technologies by academics in Chemistry is helping to transform the automotive and energy industries. Spin-out company Ilika has established strong links with several of the world’s leading manufacturers.

5Chemistry New Boundaries | University of Southampton

6

“Making tiny alterations to the composition and structure of a material can cause big changes to the way it functions or reacts,”

Brian Hayden, Professor of Physical Chemistry


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Ilika plc is going from strength to strength. Formed in 2004 by Professor Brian Hayden, Dr Sam Guerin and Professor Mark Bradley, it now employs 35 people and provides specialist scientific input to major companies including Toyota, Shell, Asahi Kasei and NXP.

The company uses combinatorial chemistry to discover and test new solid state and polymer materials that can improve the performance of batteries, catalysts and electronics. “Making tiny alterations to the composition and structure of a material can cause big changes to the way it functions or reacts,” explains Brian Hayden, Ilika’s Chief Scientific Officer. “We have the technology to make and test hundreds or thousands of different materials at a time, and using our specialist software collate and filter the results, and select the best materials for the client’s application”

Ilika are working with Toyota to develop solid state lithium ion batteries that could make sustainable electric vehicles a real alternative in the future. The technology developed in the battery programme is also being applied by Ilika itself to develop high power thin film solid state battery technology for smaller energy storage applications. The company has also been developing technology for fuel cell vehicles. The energy and automotive industries are also looking into using hydrogen as a fuel but need to find safe ways of storing and transporting the highly flammable gas. Ilika has worked with Shell to come up with effective and innovative storage methods at the molecular level to make hydrogen-powered cars a reality. Additionally researchers at Ilika have recently developed an effective (and cheaper) non-platinum fuel cell catalyst, which is currently being trialled.

Ilika works closely with the electronics sector in developing semiconductor and memory technology for future application in the industry. With companies in the electronics sector such as NXP and AMAT, it works on materials for memory and semiconductor devices. In particular, it has developed technology in phase change memory, which is a contender to replace conventional flash memory in computers and smart phones because of its higher performance and ability to extend battery life. }


Spinning out successful research

Creating a spin-out company was first discussed in the early years of this century when academics realised their basic chemical research was yielding practical results that could be valuable to industry. A £6 million grant from the Higher Education Funding Council for England (HEFCE) and the Wellcome Trust had already established an important Centre for Combinatorial Chemistry at Southampton in 2000. The team was working with major companies, such as Johnson Matthey and General Motors, and decided to formalise and develop commercial relationships through a company.

“The University and its Centre for Enterprise and Innovation were very supportive from the start and helped us raise our initial round of investment. They had already spun out Nanotecture from Chemistry with Professors Phil Bartlett, John Owen and George Attard and knew how to make the right connections,” says Brian. “We secured our first seedcorn money, Graeme Purdy became our Chief Executive Officer and Jack Boyer later joined us as Chairman; their valuable contributions have been integral in making Ilika the success it is today.”

Ilika Technologies Ltd started life on campus in building 30 at the School of Chemistry but soon outgrew its premises and relocated

to bigger premises at the University of Southampton Science Park at Chilworth in 2007.

Linking industry and academia

Brian divides his time between the company and the University, where he still carries out academic research and teaches students. He says: “There are no conflicts of interest and my two roles are complementary. The state of the art research activity of Ilika supports the University Research Group with enabling technology, and the latter tends to focus on more ‘blue-skies’ research that can ultimately benefit the company through licensing of new patents.” As Professor of Physical Chemistry, Brian has published more than

“The state of the art research activity of Ilika supports the University Research Group with enabling technology, and the latter tends to focus on more ‘blue-skies’ research that can ultimately benefit the company through licensing of new patents.”

Brian Hayden, Professor of Physical Chemistry


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130 papers in the fields of surface science, heterogeneous catalysis and electocatalysis, and combinatorial discovery of materials; he is also is a Fellow of the Royal Society of Chemistry. Mark Bradley is now Professor of Chemical Biology at the University of Edinburgh, Dr Sam Guerin is now employed by Ilika as a Senior Scientist.

AIM listing

In 2010, Ilika floated on the Alternative Investment Market (AIM) of the London Stock Exchange at a market capitalisation of £18.7million. At the time, University of Southampton Vice-Chancellor, Professor Don Nutbeam said: “In a tough economic climate, innovation companies of high

quality generate real value and stimulate the economy. The University of Southampton has a global reputation for its spin-out creation and direct economic impact. The listing of Ilika shows that universities are contributing directly to growth in the economy with globally competitive companies born from international research excellence.” In 2012, Ilika received an equity investment of £150,000 from the Carbon Trust, through its Polymer Fuel Cells Challenge programme, to support the commercialisation of electro-catalysts for fuel cell vehicles.

National award

Ilika’s achievements were recognised in 2012 with the award of the University Spin-out of

the Year prize at the New Energy Awards for

the renewable energy sector, at the Science

Museum in London. It was also shortlisted

for the Company of the Year. Organisers

Vitesse Media, commented: “In a hotly

contested category, Ilika stood out for the

innovation of its offering, its ability to forge

powerful partnerships with the likes of Shell

and Toyota and its use of venture capital

and the public markets to fund its growth...

the company was considered to have made

excellent progress as well as possessing

outstanding future potential.”

For more information, visit

www.southampton.ac.uk/chemistry/ilika

Caption Xxxxxxxx


Analysing molecules for a careerThe University of Southampton’s investment of millions of pounds into new laboratory equipment is helping researchers push the boundaries of knowledge. We have the most powerful X-ray diffractometer in the world and will soon take delivery of impressive nuclear magnetic resonance (NMR) and mass spectrometry equipment.


The Characterisation and Analytics section have developed a new postgraduate taught degree to train chemists how to use the latest scientific equipment to analyse molecules. Simon Coles explains how technology is transforming chemistry.

Q How important is it to analyse molecules?

Understanding the atomic structure of molecules is key to chemistry. All chemists are interested in working with materials at a molecular level, working out how they interact with others and developing innovative materials. Science at a molecular level may lead to exciting breakthroughs in areas such as climate change, drug discovery and green energy.

Q What are the laboratory facilities like at Southampton?

While we still carry out practical experiments in laboratories you may recognise from school days, (although ours are considerably more advanced!) we harness the latest technology to carry out more complex analysis. We have partnered with leading manufacturers of scientific equipment investing £5.65million since 2010 to update our analytical laboratories. One of our relationships is with Rigaku, which makes much of the instrumentation we use at the Southampton Diffraction Centre and

National Crystallography Service to support academic and industrial researchers in analysing crystal structures.

Essentially, researchers use three main analytical technologies to examine materials at the molecular scale; X-ray diffraction, mass spectrometry and NMR spectroscopy. All chemistry labs use these techniques but our equipment is among the best in the world.

Q Why establish this new master’s degree?

Modern technologies have transformed the way we carry out analysis and we need more people who can get the most out of today’s equipment.

We felt there was a real need for a postgraduate programme that would use our state of the art technology and expertise in facilities provision to give students a good grounding in molecular analysis, both theoretical and practical. Around the world, universities and commercial companies have bought the latest equipment but they may not have the staff who understand how to use it most efficiently.

Our expertise will give anyone interested in this area of chemistry the opportunity to develop the essential knowledge and skills they will need for a career in academia or industry. Of course, they may also want to stay on and take a PhD in the subject.

Q What’s special about it?

The quality of the science is crucial, but we recognise that students also need practical skills to succeed in their careers. We are setting up a dedicated teaching lab, equipped with its own diffractometer and other equipment for NMR spectroscopy and mass spectrometry, to offer students a ‘hands on’ experience.

Students will also learn to be enterprising lab managers, maximising the use of the facilities, achieving good data management and understanding data mining. In the second semester, groups of students will carry out their own projects for ‘clients’ to get a flavour of what it is like to undertake practical contract analysis.

Southampton’s specialists in crystallography, NMR spectroscopy and mass spectrometry will be part of the teaching team on this degree , meaning that our students will be learning from the experts in the area.

We also plan to offer individual modules as continuous professional development (CPD) options.

For more information, visit www.southampton.ac.uk/chemistry/iac


Bubbles and sound combine in an exciting new cleaning systemA pioneering collaboration between Dr Peter Birkin from Chemistry and Professor Tim Leighton from the Institute of Sound and Vibration (Faculty of Engineering and the Environment) has resulted in the development of a revolutionary new cleaning system.


Their ultrasonic ‘StarStream’ technology uses sound and tiny bubbles to dramatically improve the cleaning power of cold water. It is particularly effective on porous or rough coated materials and in hard-to-reach crevices.

This ground-breaking invention has already been recognised. In 2011 Dr Birkin and Professor Leighton received the £250,000 Royal Society Brian Mercer Award for Innovation. In 2012, they went on to take the Veolia Water Management and Supply prize, in collaboration with Dr Doug Offin. They beat fierce competition from major companies, including GlaxoSmithKline and Scottish Water.

Research into the science behind the technology started in 1994, shortly after both Peter and Tim joined the University of Southampton. They realised they shared common interests in exploring the action of gas bubbles in liquids and joined forces to investigate the subject further. “I had just completed my PhD in electrochemistry at Southampton and had applied for a temporary lectureship here,” recalls Peter.

“I wanted to move into a different area of research and thought, really out of scientific curiosity, that gas bubbles would be worth studying. Tim, a noted specialist in acoustics at the Institute of Sound and Vibration Research, was also interested in the matter. It was really ‘blue skies’ research at this stage and we didn’t know where it would take us. ”

The first of several grants from the Engineering and Physical Sciences Research Council (EPSRC) helped them get started; both researchers tackling the challenge from their different academic perspectives. Their first task was to understand exactly how bubbles form, move and collapse in a sound field, which involved a careful analysis of their acoustic, physical and chemical effects. “As part of our research, we needed high-speed cameras and electrochemical sensors to capture and explain the activity we observed,” explains Peter. “We were using electrochemistry to study bubbles on the scale of microns and at sub millisecond timescales. They move very quickly and the lifespan of a bubble can be about 20-30 microseconds under the conditions we employed.” Understanding what happens

“It shows how blue skies research working across the disciplines can lead to novel developments and radically new technologies.”

Dr Peter Birkin, Senior Lecturer in Chemistry


when bubbles move or collapse suggested this action could be used to clean surfaces. However, to work effectively, such bubbles have to be the right size. If not, they are less effective. In addition, bubbles and sound have to be co-ordinated perfectly for maximum cleaning effect to be achieved on the surface in question.

In 2008, the developing research received a boost when the government defence agency Dstl expressed interest in using the technology for a low power, low water ultrasonic cleaning system. The team at Southampton focused their efforts on using the findings of their research to meet these requirements and develop a liquid jet system incorporating electrochemically generated bubbles activated with sound.

Interest in the technology, now called StarStream, has attracted much public interest and media exposure in recent years and its inventors have patented their innovation. Work is now centering on turning the concept from a laboratory-based model to a more robust prototype and investigating how it can be used practically in the domestic arena as well as medical,

pharmaceutical, aerospace, automotive and manufacturing industries. Peter and Tim have linked up with a company that already specialises in ultrasonic cleaning to take the technology further; Ultrawave Ltd in Cardiff is collaborating with them in the production of robust prototype systems for the manufacturing industry. John Melville, Managing Director of Ultrawave Ltd is enthusiastic: “StarStream technology has the potential to provide a paradigm shift and we are delighted to be collaborating with the University to develop the technology and realise commercial products,”

StarStream has even attracted Royal attention. The Royal Society selected the technology as one of three inventions it presented to HRH Prince Andrew at its 2012 Labs to Riches event, Peter and Tim discussed the device with the Royal visitor at the celebration which marked the start of the Royal Society’s Year of Science and Industry. In other developments, the team is actively collaborating with Sellafield Limited to create a decontamination tool to support its missions in nuclear fuel reprocessing and decommissioning of facilities.

Back at the University, Peter is optimistic that this innovative cleaning technique could be valuable in other areas of research. Prototypes are being used by several leading academics in different fields at Southampton. They include Professor Bill Keevil, who is interested in the removal of proteins in medical settings, Professor Richard Oreffo, who leads the Bone and Joint Research Group based at the Institute of Developmental Science, and Dr Paul Stoodley who researches dental plaque biofilms.

Almost 20 years after the start of research on gas bubbles in liquids, the innovation that resulted from the first laboratory experiments could transform cleaning technologies. “I’m pleased that the success of our invention is being recognised and plans are in hand to use the technology commercially,” says Peter. “It goes to show how blue skies research working across the disciplines can lead to novel developments and radically new products. We had little idea when our experiments started that they would end in StarStream.”

For more information, visit: www.southampton.ac.uk/chemistry/pb

“It was really ‘blue skies’ research at this stage and we didn’t know where it would take us. ”

Dr Peter Birkin, Senior Lecturer in Chemistry


For example, inventing the active ingredient of a new drug is important but we must be able to deliver the drug into our body. Most commonly, we swallow a tablet, which is made up of crystals of the active molecule. These crystals must have the right properties just to make a tablet and for the drug to be able to enter our bloodstream once we ingest it.

Q Why is it important to know how molecules link together in crystals?

It’s easy to draw two dimensional models of molecules. You may remember teachers writing them on the blackboard in school science lessons. But molecules are three-dimensional and we want to predict how these three-dimensional objects are arranged in a crystal, which is a stable solid form of the molecule. Relating a two dimensional chemical diagram to the crystal structure – the way that molecules are lined up against each other - is vital if you want to design useful new materials. The structure governs properties such as colour, hardness, solubility and the mobility of electrons, which is essential for electronic devices.

Q It sounds easy, almost like a jigsaw puzzle?

It sounds straightforward but it is one of the biggest challenges in computational chemistry. It takes clever methods and a tremendous amount of computer power to predict the crystal structure from a chemical diagram. We are helped by the fact that molecules usually want to fill the available space as efficiently as they can, so it is a lot like putting a puzzle together. We use the computer to calculate all the possible ways that molecules can fit together and then decide which of these is the most likely to happen if you carried out a crystallisation experiment in the laboratory. A further complication is that some molecules are happy in more than one crystal structure. We need to be able to predict when a small change in crystallisation conditions can lead to a different arrangement of our molecules and so different properties.

Q How important is the University of Southampton’s supercomputer?

Iridis 3 was one of the reasons I decided to join the team at Southampton. It is one of the most powerful university computers in

the country and can carry out 105 trillion calculations per second, many thousand times faster than an ordinary desktop. Having access to this resource is key to doing our work. The University is also committed to updating Iridis to make sure it remains one of the best in the country, which is good news for us.

Q What are the applications for this knowledge?

While it is important to be able to predict the arrangement of molecules in crystals, our ambitions go far beyond that. Will that structure lead to the properties that would be needed if you want to manufacture a pigment or a semiconductor? Without understanding structures at a molecular level, it is very difficult to design new materials. The importance of this work has been reflected in the grants I have recently received. The European Research Council and the Engineering and Physical Sciences Research Council have together awarded us more than £1.5million to continue this research.

For more information, visit: www.southampton.ac.uk/chemistry/gd

Connecting molecules in a 3D jigsawUsing computer models, we can predict how molecules fit together in the solid state. Dr Graeme Day and his team are working on improving theoretical methods for making the connections between molecular and crystal structure so we can design new materials with the properties that we want.


Improving lithium-air batteries for transportElectrochemist Dr Nuria Garcia-Araez is researching how new developments in lithium-air (LiO2) battery technologies can improve the performance of electric cars and help us reduce our dependence on fossil fuels.

The European Union requires countries to increase energy efficiency by 20 per cent, cut CO2 emissions by 20 per cent and increase energy supplies from renewable sources by 20 per cent by the year 2020. Electric vehicles could play a large part in meeting these targets, but current batteries are too heavy, too expensive and need recharging too often to offer a real alternative to cars and lorries using petrol or diesel.

Chemistry at Southampton is already a centre of excellence for research into innovative battery technologies. Nuria is collaborating with Professors John Owen, Phil Bartlett, Andrea Russell and colleagues to analyse fundamental electrochemical issues surrounding the reactions within Li-O2 batteries to find ways of improving how they work.

“I am delighted to join these acknowledged experts in the field here at Southampton and look forward to collaborating with them in these exciting technologies,” she says.

Before moving to Southampton in autumn 2012, Nuria worked as a postdoctoral researcher in the Netherlands and Switzerland. She studied for her undergraduate and PhD degrees in Chemistry at the University of Alicante where she won the Spanish National Prize for the subject in 2002.

Designing catalysts for industryEffective catalysts are at the heart of the modern chemical industry, making it possible to manufacture the diverse array of products we need today. Dr Robert Raja is working on ways of designing superior catalysts and accurately predicting how they will work at the molecular level.

“Improving catalytic action will help us develop clean and sustainable technologies, cut carbon emissions and redesign chemical processes in industry to radically reduce the amount of waste materials produced from the reactions,” Robert says.

Robert and his team use the University of Southampton’s advanced nuclear magnetic resonance (NMR), crystallographic and mass-spectroscopy facilities to investigate catalytic processes at the atomic level, learn more about how and why they work and explore ways to employ them in manufacturing.

In addition, Robert is taking part in a £13million national project with Southampton colleagues Professors Andrea Russell and John Evans to create the UK Catalysis Hub at Harwell in Oxfordshire. David Willetts MP, Minister for Universities and Science announced the award from the Engineering and Physical Sciences Research Council (EPSRC) in early 2013. University College London (UCL) is leading the consortium.

Inspired by natural nucleic acids Dr Jonathan Watts is a nucleic acid researcher and works at the interface of chemistry and biology to understand more about how DNA and RNA work in the human body.

“I came to Southampton because of its strengths in this area,” he says. “We once thought that DNA and RNA were simply carriers of biological information, but we are now discovering they have important structural, regulatory and catalytic functions in our cells. We are inspired by the elegance of natural nucleic acids as we design new molecules and apply them to biological challenges inside cells.”

Jonathan’s team work with molecules that mimic natural nucleic acids but have a number of distinct properties. These oligonucleotides can silence and activate therapeutically relevant genes. One of his current areas of focus is so-called ‘non-coding RNA – that is, RNA that does not serve to make proteins. Human cells contain a tremendous amount of this non-coding RNA, and its function is not well understood. By using their new oligonucleotides to silence the expression of non-coding RNA, Jonathan and his team hope to contribute to a deeper understanding of this important class of biomolecules.

In brief


Professor Gill Reid and colleagues in Chemistry and in Electronics and Computer Science (ECS) are working on a new and more efficient way to produce solid state Phase Change Memory (PCM), which is a rival technology to flash memory in devices such as mobile phones and other personal electronic devices.

The £900,000 project, funded by the Engineering and Physical Science Research Council (EPSRC) is using electrochemistry and tailored reagents to produce the materials. Eighteen months into the research,

the team has now deposited target alloys containing two or three elements inside small template structures.

Growing these alloys by ‘bottom-up’ electrodeposition offers several advantages over current ’top-down’ vapour deposition methods, as it allows the pores on a chip to be completely translated to the nano-scale dimensions that are now being explored, could lead to a very significant reduction of the dimensions of individual memory cells, and hence much higher cell density.

Achieving these targets requires a multidisciplinary approach involving reagent development, electrodeposition and characterisation along with building and testing demonstrator devices. The research team led by Gill and her fellow investigators, Professor Phil Bartlett, Dr Andrew Hector, Professor Bill Levason and Professor Kees de Groot (ECS), with project partners, Ilika Technologies Ltd, bring together the complementary set of skills to tackle this challenge.

A new method of producing Phase Change Memory materials


Louise Karagiannidis and Professor Phil Gale running an anion transport experiment


In brief

Designer molecules to help in the battle against disease

Head of Chemistry Professor Phil Gale combines his managerial duties with research. Phil studies how we can use molecular recognition by synthetic molecules in biological systems, to find new ways to treat diseases such as cystic fibrosis.

Postdoctoral researcher Dr Cally Haynes works with Phil on this £1million project funded by the Engineering and Physical Sciences Research Council (EPSRC) together with collaborators at the University of Bristol.

Phil’s field of research is supramolecular chemistry, which has been described as ‘chemistry beyond the molecule’. Weak intermolecular interactions such as hydrogen bonds (the interactions that hold water together in ice) can be used to selectively bind molecular species.

Phil is interested in designing organic molecules that bind anions using multiple hydrogen bonds. Anions (such as chloride or bicarbonate) are atoms or molecules that carry a negative charge. In patients with cystic fibrosis, structural problems within

cell membranes mean that chloride and bicarbonate cannot flow normally through the membranes of lung cells; this can cause the build up of sticky mucus that causes lung infections. The idea is to use organic molecules that can form hydrogen bonds to anions to transport the anions through cell membranes and ameliorate the symptoms of the disease. These types of transporter molecule have also been shown to kill cancer cells by entering the cell and disrupt chemical gradients leading to the death of the cell.


Clear innovation in glass technologyLecturer in Inorganic Chemistry Dr Geoff Hyett is working on the next generation of self-cleaning windows and glass that captures solar energy, by exploring how surface coatings on the glass can act as catalysts.

Using supplies from Pilkington Glass, Geoff is looking at laboratory techniques to develop the innovation of using molecular routes to the catalysts titanium dioxide and zinc oxide in thin films of less than one thousandth of a millimetre. Geoff’s work centres on examining how changes to reagent molecules form different structures which may have varying properties when they have bonded with the glass.

“The work is at a preliminary stage: we need to understand what is happening with the molecules which are sprayed on the glass in thin films through chemical vapour deposition,” he says. “There is tremendous potential to carry out more research on the technique. One further application of thin films is the successful production of coloured glass, which is far more cost-effective than simply adding the pigment to the glass during manufacture.”

Pilkington Glass launched the first self-cleaning windows in 2001. Their titanium dioxide coating breaks down organic dirt in sunlight and also improves the cleaning power of raindrops during wet weather.

Molecular storage and on-demand release Metal-organic frameworks (MOFs) are porous materials that can store a range of molecules within their structure, and can then release these on-demand in response to an external stimuli. This function has several useful applications. They could help life scientists to transport and accurately target drugs within the human body to beat disease. MOFs can also be used to safely store gases such as hydrogen to power sustainable transport instead of using fossil fuels.

Reader Dr Darren Bradshaw, who joined Southampton from the University of Liverpool in 2012, is halfway through a €1.5million five-year grant from the European Research Council to investigate the biomineral-inspired growth and processing of metal-organic frameworks (BIOMOF).

“This is a very competitive research area because it has tremendous potential,” he explains. “We have a team of four postdoctoral researchers and a PhD student looking at new ways to process MOFs into the correct formats for applications. The next stage will be to liaise with industry, finding out their specific requirements and how MOFs can help.”

Researching how fluorine makes a difference to drugsDr Bruno Linclau is investigating how judicious introduction of fluorine atoms in molecules modifies their properties. This is of great interest in the life sciences, as evidenced by the fact that many of the currently prescribed drugs contain fluorine.

“This is not a new area of research in chemistry but it is a very active field and there is still much to do,” he explains. “We need a comprehensive understanding of the effects of adding fluorine to molecules and how we can exploit this to improve their properties.” In particular, he is interested in understanding how fluorination influences hydrogen bonding properties of adjacent functional groups, and whether introducing a novel type of fluorination (perfluoroalkylidene fragments) in sugars could be a viable strategy to increase the typically low protein-carbohydrate affinity. Students in his group are also heavily involved in the synthesis of fluorinated analogues of bioactive compounds.

Bruno is engaged in many interdisciplinary collaborations in Southampton involving people in Chemistry, Biological Sciences and Medicine, as well as with collaborators abroad. He has grants from the Engineering and Physical Sciences Research Council (EPSRC) and Biotechnology and Biological Sciences Research Council (BBSRC) to further his research, and is involved in an EU INTERREG collaboration.

For more information on these stories, visit www.southampton.ac.uk/chemistry/nb

C Laustsen, G Pileio, MCD Tayler et al Hyperpolarized singlet NMR on a small animal imaging systemMagnetic Resonance in Medicine Oct 2012 Vol. 68 (4) pp. 1262-1265 DOI: 10.1002/mrm.24430

C Beduz, M Carravetta, C Marina, Judy Y-C et alQuantum rotation of ortho and para-water encapsulated in a fullerene cageProceedings of the National Academy of Sciences of the United States of America 7 Aug 2012 Vol. 109 (32) pp. 12894-12898 DOI: 10.1073/pnas.1210790109

MCD Tayler, I Marco-Rius, MI Kettunen et al.Direct Enhancement of Nuclear Singlet Order by Dynamic Nuclear PolarizationJournal of the American Chemical Society 9 May 2012 Vol. 134 (18) pp. 7668-7671 DOI: 10.1021/ja302814e

MH Levitt, Book Editors MA Johnson, TJ MartinezSinglet Nuclear Magnetic ResonanceAnnual Review of Physical Chemistry 2012 Vol. 63 Book Series: Annual Review of Physical Chemistry Vol. 63 pp. 89-105 DOI: 10.1146/annurev-physchem-032511-143724

P Beckett, MS Denning, S Mark, I Heinmaa et alHigh resolution B-11 NMR of magnesium diboride using cryogenic magic angle spinningJournal of Chemical Physics 21 Sept 2012 Vol. 137 (11) Article Number: 114201 DOI: 10.1063/1.4751476

H Ryan, S-H Song, A Zass et alContactless NMR Spectroscopy on a ChipAnalytical Chemistry 17 Apr 2012 Vol. 84 (8) pp. 3696-3702 DOI: 10.1021/ac300204z

TF Esterle, D Sun, MR Roberts, PN Bartlett, JR OwenEvidence for enhanced capacitance and restricted motion of an ionic liquid confined in 2 nm diameter Pt mesoporesPhysical Chemistry, Chemical Physics 2012 Vol. 14 pp. 3872-3881

N Garcia-Araez, P Rodriguez, HJ Bakker, MTM KoperEffect of the surface structure of gold electrodes on the coadsorption of water and anionsJournal of Physical Chemistry C 2012 Vol. 116 pp. 4786-4792

RP Johnson, JA Richardson, T Brown, PN BartlettA Label-Free, Electrochemical SERS Based Assay for the Detection of DNA Hybridization and the Discrimination of MutationsJournal of the American Chemical Society 2012 Vol. 134 pp. 14099-14107

TA Aljohani, BE Hayden, A AnastasopoulosThe high throughput electrochemical screening of the corrosion resistance of Ni-Cr thin film alloysElectrochimica Acta 2012 Vol. 76 pp. 389-393

SWT Price, N Zonias, C-K Skylaris, TI Hyde, B Ravel, AE RussellFitting EXAFS data using molecular dynamics outputs and a histogram approachPhysical Review B 2012 Vol. 85 ARTN 075439

K Leonhardt, A Avdic, A Lugstein, I Pobelov, T Wandlowski, B Gollas, G DenuaultScanning electrochemical microscopy: Diffusion controlled approach curves for conical AFM-SECM tipsElectrochemistry Communications 2013 Vol. 23 pp. 29-33

AP Sanzone, AH El-Sagheer, T Brown, A TavassoliAssessing the biocompatibility of click-linked DNA in E. coliNucleic Acids Research, Vol. 40 (20) pp. 10567-10575

ML McKee, PJ Milnes, J Bath, E Stulz, RK O’Reilly, AJ TurberfieldProgrammable One-Pot Multistep Organic Synthesis Using DNA JunctionsJournal of the American Chemical Society 2012 Vol. 134 (3) pp. 1446-1449

J Graton, Z Wang, A-M Brossard, D Goncalves Monteiro, J-Y Le Questel, B LinclauA surprising and significant reduction of the hydrogen-bond donating capacity of alcohols upon fluorinationAngewandte Chemie-International Edition 2012 Vol. 51 pp. 6176-6180 (VIP)

MM Hakim, M Lombardini, K Sun, F Giustiniano, PL Roach, DE Davies, PH Howarth, MR de Planque, H Morgan, P AshburnThin film polycrystalline silicon nanowire biosensorsNano Letters 2012 Vol. 12 (4) pp. 1868-72

SR Gerrard, C Hardiman, M Shelbourne, I Nandhakumar, B Norden, T BrownA New Modular Approach to Nanoassembly: Stable and Addressable DNA Nanoconstructs via Orthogonal Click ChemistriesACD Nano 2012 Vol. 6 pp. 9221-9228

Journal papers published in 2012 - 2013Southampton’s chemistry academics have contributed to over 200 papers in leading scientific journals in the past year; here are just a few. For more research papers, please view individual staff profiles online.


SJ Coles, PA GaleChanging and challenging times for service crystallographyChemical Science 2012 Vol. 3 (3) pp. 683-689

A Lari, MB Pitak, SJ Coles, J Simon et alModels for incomplete nucleophilic attack on a protonated carbonyl group and electron-deficient alkenes: salts and zwitterions from 1-dimethylamino-naphthalene-8-carbaldehydeOrganic & Biomolecular Chemistry 2012 Vol. 10 (38) pp.7763-7779

IA Wright, AL Kanibolotsky, L Alexander, J Cameron et alOligothiophene Cruciform with a Germanium Spiro Center: A Promising Material for Organic PhotovoltaicsAngewandte Chemie-International Edition 2012 Vol. 51 (19) pp. 4562-4567

JS Riley, T Brown, N Gale, JM Herniman, GJ Langley Self reporting probes – an alternative approach to cleavable small molecule mass tagsAnalyst 2012 Vol. 137 (24) pp. 5817 – 5822

PA Gale, V Felix, RP Tomás, V Soto Cerrato, C Haynes, S Moore, J González, ME Light, J Sutton, JM Heriman, GJ LangleyChloride, carboxylate and carbonate transport by ortho-phenylenediamine-based bisureasChemical Science 2013 DOI:10.1039/C2SC21112B

CL Bird, JG FreyChemical information matters: an e-Research perspective on information and data sharing in the chemical sciencesChemical Society reviews May 2013, Vol. 4 pp.103-117

LJ Edwards, I KuprovParallel density matrix propagation in spin dynamics simulations Journal of Chemical Physics 2012 Vol. 136 044108 DOI:10.1063/1.3679656

AT Guy, TJ Piggot, S KhalidSingle-stranded DNA within nanopores: conformational dynamics and implications for sequencing; a molecular dynamics simulation studyBiophysical Journal Sept 2012 Vol 103 (5) pp. 1028-36

VS Petrović, M Siano, JL White, N Berrah, C Bostedt, JD Bozek, D Broege, M Chalfin, RN Coffee, J Cryan, L Fang, JP Farrell, LJ Frasinski, JM Glownia, M Guehr, M Hoener, D Holland, J Kim, JP Marangos, T Martinez, BK McFarland, RS Minns, S Miyabe, S Schorb, RJ Sension, LS Spector, R Squibb, H Tao, JG Underwood, PH BucksbaumTransient x-ray fragmentation: Probing a prototypical photoinduced ring openingPhysical Review Letters 2012 Vol. 108 253006

A Ruiz-Serrano, NDM Hine, C-K SkylarisPulay forces from localized orbitals optimized in situ using a psinc basis setJournal of Chemical Physics 2012 Vol. 136, 234101

M Baias, CM Widdifield, J.-N Dumez, HPG Thompson, TG Cooper, E Salager, S Bassil, RS Stein, A Lesage, GM Day, L EmsleyPowder Crystallography of Pharmaceutical Materials by Combined Crystal Structure Prediction and Solid-State 1H NMR SpectroscopyPhysical Chemistry Chemical Physics 2013 Vol. 15 pp. 8069-8080

M Orsi, JW EssexPhysical properties of mixed bilayers containing lamellar and nonlamellar lipids: insights from coarse-grain molecular dynamics simulationsFaraday Discussions 2013 Vol. 161 pp. 249-272

J Huo, M Marcello, A Garai, D BradshawMOF-Polymer Composite Microcapsules Derived from Pickering EmulsionsAdvanced Materials 2013 Vol. 25 pp.2717-2722 DOI: 10.1002/adma.201204913

A Pinczewska, M Sosna, S Bloodworth, JD Kilburn, PN BartlettHigh-throughput synthesis and electrochemical screening of a library of modified electrodes for NADH oxidationJournal of the American Chemical Society 2012 Vol. 134 pp. 18022-33

LJ Brown, RCD Brown, R RajaHeterogenisation of ketone catalysts within mesoporous supports for asymmetric epoxidationRSC Advances 2013 Vol. 3 pp. 843-850 DOI: 10.1039/c2ra21837b

CS McNally, DP Turner, AN Kulak, FC Meldrum, G HyettThe use of cationic surfactants to control the structure of zinc oxide films prepared by chemical vapour depositionChemical Communications 2012 Vol. 48, pp. 1490-1492

RM Leithall, VN Shetti, S Maurelli, M Chiesa, E Gianotti, R RajaToward Understanding the Catalytic Synergy in the Design of Bimetallic Molecular Sieves for Selective Aerobic OxidationsJournal of the American Chemical Society 2013 Vol. 135 pp. 2915-2918

DC Harrowven, M Mohamed, TP Gonçalves, RJ Whitby, D Bolien, HF SneddonAn Efficient Flow-Photochemical Synthesis of 5H-Furanones Leads to an Understanding of Torquoselectivity in Cyclobutenone RearrangementsAngewandte Chemie-International Edition 2012 Vol. 51 pp. 4405–4408


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