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REPORT OF DR. LEE’S PROFESSOR OF CHEMISTRY FOR THE YEAR ENDED

31st JULY 2005 This is the last annual report of the present Dr. Lee’s Professor as head of sub-department, and it must start with an apology for its late appearance. 2004 – 2005 was a year of many transitions in the P.T.C.L. The major ones include the election of a new Coulson Chair following Professor Mark Child’s retirement, the appointment of two new U.L.’s, and the appointment of a new head of sub-department and a new administrator, while two of our own U.L.’s left to take up Chairs elsewhere. But I start as is traditional by extending the department’s warm congratulations to members who have been honoured in different ways. Dr. Colin Bain gave the 2005 McBain Lecture at the National Chemical laboratory in Pune, India, in May. Professor David Clary was elected as President of Magdalen College, gave the Thomas Graham Lecture at University College, London, and was appointed to the Chemistry Panel for the forthcoming Research Assessment Exercise. Professor Richard Compton is the 2005/6 Tilden Lecturer (Physical Chemistry) of the Royal Society of Chemistry, and was also awarded the 2006 Breyer Medal (to be presented in September 2006). Professor Jacob Klein presented the Prize Lecture of the Colloid and Interface Division of the Japanese Chemical Society in Yamaguchi in Japan. Professor David Logan was elected to the Coulson Chair of Theoretical Chemistry. Professor David Manolopoulos was awarded the title of Professor of Chemistry. Dr. C. K. Skylaris gave a prize-winning invited talk at the Cranfield-Cambridge High Performance Computing Facility event in Cambridge. Of our emeritus colleagues, Professor Keith McLauchlan was elected Fellow of the EPR Society, while several of our younger members were honoured by prestigious appointments or awards: in Professor Gus Hancocks group, Dr. Rob Peverall was awarded an EPSRC Advanced Fellowship and Nicola van Leeuwen was awarded a New Zealand Science and Technology Postdoctoral Fellowship. In Professor Peter Hore’s group, Christopher Rodgers was awarded a North Senior Scholarship at St. John’s College; Ilya Kuprov was elected to a Fellowship by Examination at Magdalen College; and Lars Kuhn was awarded a Graduate Scholarship by the Studienstiftung des Deutschen Volkes. In Professor Jacob Klein’s group, Dr. Wuge Briscoe was elected to a Junior Research Fellowship at Wolfson College, Meng Chen was awarded a College Overseas Scholarship at St. Catherine’s College, and Susan Perkin was elected to a stipendiary Junior Research Fellowship at Merton College. We congratulate Professor Paul Madden who left to take a Chair in the Chemistry department of Edinburgh University, Dr. Frank Schreiber who left to take a Chair in the Physics Department of Tubingen University in Germany, Dr. Colin Bain on his appointment to a Chair (from October 2005) in the Chemistry department at Durham University, and Dr. Christiane Timmel on her appointment to a University Lecturership in the ICL. Professor Mark Child retired as the Coulson Professor of Theoretical Chemistry, and we wish him a rewarding and fruitful retirement. The departure of Mark, Paul, Colin and Frank was marked by a memorable dinner in Corpus Christi College. We were delighted to welcome two new University Lecturers to the PTCL, Dr. Claire Vallance, a Royal Society URF already with us for some years, and Dr. Mark Wallace, a Royal Society URF in Biological Chemistry, and look forward to the appointment of several more new University Lecturerships to the PTCL in the coming year. On the administrative front, Mr. Nigel Mogg, who had been a mainstay of the department as Departmental Administrator during his 11 years with us, retired to administer his

-2- family farm. At a personal level, I recall with gratitude Nigel’s very helpful and unflappable support when (quite new to Oxford) I first took up the headship of the PTCL. Nigel’s leaving was marked by a most enjoyable dinner, attended by many from across the academic, technical and administrative staff; it was an occasion where the mutually-committed and family-like atmosphere of the PTCL was much in evidence. We were very happy to welcome Mr. Michael (Mike) Gardner as the new Departmental Administrator from October 2004. Professor Gus Hancock was appointed as the new head of department (from October 2005) following the end of Professor Jacob Klein’s 5-year tenure. The department hosted several distinguished visitors and outside lecturers during the year, not only in the four regular and active seminar series, but also on a number of special occasions. The Hinshelwood lectures were given in Trinity Term 2005 by Professor Christian Amatore of the Ecole Normale Superieure in Paris, who described how electrochemistry and microelectrodes may be used in ingenious ways to probe a wide range of effects, from microfluidics to cellular metabolism. Professor Richard Saykally of the Chemistry Department in Berkeley was elected as the 2006 Hinshelwood Lecturer. A one-day symposium was arranged around the Royal Society of Chemistry Centenary Lecture, on “the Chemistry of Interstellar Space”, given by Professor Eric Herbst of Ohio State University. We were very pleased to host Professor Jacob Israelachvili, of the University of California in Santa Barbara, who also gave two lectures in the department, as our 2005 Schlumberger Visiting Professor. The generous endowment of these Visiting Professorships was enabled through the good offices of Professor Geoffrey Maitland (who did his D.Phil. in the department long ago) when he was a research director at Schlumberger. It allowed us over the past few years to bring very distinguished colleagues (including Michael Klein, David Chandler and Dick Zare) for months-long visits to the PTCL, and also to organize an international workshop in the department. In addition we were pleased to host many other visitors, including regulars who we are especially happy to welcome again. These included Prof. Ian Beattie (University of Southampton); Prof. Martin Goez (Martin Luther University, Halle); Dr. M. Hiyama (Inst. of Molecular Science, Okazaki Japan); Professor Kosugi (Inst. of Molecular Science, Okazaki Japan); Prof. Abraham Horowitz (Soreq Research Centre, Yavne, Israel); Dr. Zheng Jia (Harbin, China); Prof. Krishnamurphy (Bangalore, India); Dr. Yonghoon Lee, (Korean Advanced Institute for Science and Technology, Seoul, Korea); Prof. John Lekner (Victoria Univ. Wellington, NZ); Prof Elaine Marzluff (Grinnell College , Iowa, US); Prof. Zamik Rosenwaks (Ben Gurion Univ., Israel); Prof. Sato (Kyoto, Japan); Dr. Reider Lund (IFF-Forschungszentrum Jülich, Germany); and Dr. Rodrigo Munoz (University of Sao Paulo, Brasil). An international workshop on ‘Liquids in Thin Films and Interfaces’, sponsored by Schlumberger as part of their Visiting Professorships endowment, was organized by Professor Jacob Klein in the department, and attracted a distinguished group of participants. Research performance remained strong over the year, with just under 250 publications by members of the PTCL (compared with 170 when the present Dr. Lee’s Professor first arrived in 2000, and easily surpassing the previous year’s record of 212). The number of graduate students was 101 at the year’s start, a 3-digit ‘first’ for the department (compared with 81 in October 2000), while income from research grants (with start dates within the period of the report) was, at £3.0M, significantly higher than the previous year.

-3- I end this report by recalling very briefly a few of the many changes during my five years (2000-2005) as head of department. Tangible ones include the refurbished lecture theatre, the John Rowlinson seminar room (how did we ever manage without it?), and the annual lab photos. Less tangible but to my mind much more important are the increased and lively seminar activity, and the continuing strong research performance expressed in sustained research income, and record numbers of graduate students and research publications. It is also worth mentioning our success over this period in keeping our departmental budgetary ‘head’ more or less above water, while maintaining our outstanding workshops, lab services and administrative staff: All this at a time when major and sudden changes in the way in which the University distributes its money resulted in very severe constraints on our income. These achievements, a result of the efforts of all of us, bode well for the future. My best wishes to Professor Gus Hancock, the incoming head, for all success in his tenure.

-4- PUBLICATIONS P.W. Atkins Atkins, P.W. and Friedman, R.S., Molecular quantum mechanics (4/e), Oxford University Press (2005). Atkins, P.W. and Friedman, R.S., Solutions Manual for Molecular Quantum Mechanics (4/e), Oxford University Press (2005); web version. Atkins, P.W. and de Paula, J., Physical Chemistry for the Life Sciences, Oxford University Press and W.H. Freeman & Co (2005). Atkins, P.W. and de Paula, J., Elements of physical chemistry (4/e), Oxford University Press and W.H. Freeman & Co (2005). C.D. Bain

Weiss, M.; Darton, R. C.; Battal, T. and Bain, C. D. Surfactant Adsorption and

Marangoni Flow in Liquid Jets: II. Modelling. Ind. Chem. Eng. Res., 43, 5203–5220, 2004.

Campbell, R. A.; Parker, S. R. W.; Day, J. P. R. and Bain, C. D. External-Reflection FTIR Spectroscopy of CTAB on an Overflowing Cylinder. Langmuir, 20, 8740–8753, 2004.

Sekine, M.; Campbell, R. A.; Valkovska, D. S.; Day, J. P. R.; Curwen, T. D.; Martin, L. J.; Holt, S.; Eastoe, J. and Bain, C. D. Adsorption Kinetics of Ammonium Perfluorononanoate at the Air-Water Interface. PhysChemChemPhys. 6, 5061–5065, 2004.

Bain, C. D. and Greene, P. R Total Internal Reflection Raman Spectroscopy. Spectroscopy Europe, Aug/Sept, 8–15, 2004.

Sloutskin, E.; Bain, C. D.; Ocko, B. M. and Deutsch, M. Surface Freezing of Chain

Molecules at the Liquid-Liquid and Liquid-Air Interfaces. Faraday Discussions, 129, 339–352, 2005.

Wilkinson, K.M., Bain, C. D.; Matsubara, H. and Aratono, M. Wetting of Surfactant Solutions by Alkanes. ChemPhysChem. 6, 547–555, 2005.

Lee, C and Bain, C. D. Raman Spectroscopy of Planar Supported Lipid Bilayers. Biochim. Biophys. Acta, 1711, 59–71, 2005.

Mellor, C. D.; Sharp, M. A.; Bain, C. D. and Ward, A. D. Probing Interactions between Colloidal Particles with Oscillating Optical Tweezers. J. Appl. Phys. 97, 103114-1–103114-11, 2005.

Bain, C. D. Penetration of Surfactant Solutions into Hydrophobic Capillaries. PhysChemChemPhys. 7, 3048–3051, 2005.

-5- Campbell, R. A.; Day, J. P. R. and Bain, C. D. External Reflection FTIR

Spectroscopy of Surfactants at the Air–Water Interface: Separation of Bulk and Adsorbed Surfactant Signals. Applied Spectroscopy, 59, 993–1001, 2005.

Atkin, R.; Eastoe, J.; Wanless, E. and Bain. C. D. Dynamics of Adsorption of Cationic Surfactants at Air–Water and Solid–Liquid Interfaces. in Dynamics of Surfactant Assemblies: Micelles, Vesicles and Microemulsions, R. Zana, Ed., Marcel Dekker, , chap. 8. 2005.

M. Brouard Marcelo P. de Miranda, F. Javier Aoiz, Mark Brouard, and V. Saez-Rabanos, ``Spatial

distributions of angular momenta in quantum and quasiclassical stereodynamics.'' J. Chem. Phys., 121, 9830, (2004)

M. Brouard and C. Vallance Brouard, M. Cireasa, R. Clark, A.P. Preston, T.J. Vallance, C. Groenenboom, G.C.

and Vasyutinskii, O.S. ``O(3PJ) alignment from the Photodissociation of SO2 at 193nm.'' J. Phys. Chem. A, 108, 7965, (2004).

Bass, M.J. Brouard, M. Vallance, C. Kitsopoulos, T.N. Samartzis, P.C. and Toomes,

R.L. ``The dynamics of the Cl + n-C4H10 --> HCl(v',j') + C4H9 reaction at 0.32eV.'' J. Chem. Phys., 121, 7175, (2004).

Marinakis, S. Rubio Lago, L. Quadrini, F. Solaiman, D. Vallance, C. Aoiz, F.J.

Banares, L. and Castillo, J.F. ``Cross-sections for the H + H2O --> OH + H2 and H + D2O --> OD + HD abstraction reactions.'' Phys. Chem. Chem. Phys., 6, 4991, (2004).

Brouard, M. Marinakis, S. Rubio Lago, L. Quadrini, F. Solaiman, D. Vallance, C.

Aoiz, F.J. Banares, L. and Castillo, J.F. ``Spin-Orbit effects in the H + H2O and H + D2O abstraction reactions.'' J. Chem. Phys., 121, 10426, (2004).

Brouard, M. Bryant, A. Burak, I. Marinakis, S. Quadrini, F. Anton Garcia, I. and

Vallance, C. ``Depolarization of OH(A) studied by Zeeman quantum beat spectroscopy.'' Mol. Phys., 103, 1693, (2005).

J.M. Brown Allen, M.D., Evenson, K.M. and Brown, J.M. Part of the far-infrared laser magnetic

resonance spectrum of the HF+ free radical. J. Molec.Spectrosc., 227, 13–22 (2004). Balfour, W.J., Brown, J.M. and Wallace, L. The electronic spectrum of iron

monohydride in the infrared near 1.35 μm and 1.58 μm. J.Chem.Phys., 121, 7735-7742 (2004). Hill, C. and Brown, J.M. Extended perturbation formulae for Jahn-Teller molecules. J. Molec.Spectrosc., 229, 207–215 (2005).

-6- Virgo, W.L., Steimle, T.C., Aucoin, L.E. and Brown, J.M. The permanent electric

dipole moments of ruthenium monocarbide, RuC, in 3Π and 3Δ states. Chem.Phys.Letts., 391, 75–80 (2004). Virgo, W.L., Steimle, T.C. and Brown, J.M. Optical Zeeman spectroscopy of the

(0,0) bands of the B3Π–X3Δ and A3Φ–X3Δ transitions of titanium oxide, TiO. Astrophys.J., 628, 567 – 573 (2005). H.M. Cartwright Wong, J.W.H. and Cartwright, H.M. Deterministic projection by growing cell

structure networks for visualization of high-dimensionality datasets. J. Biomed. Inform.; 38(2005) 322-330. doi:10.1016/j.jbi.2005.02.002.

Wong, J.W.H., Cagney, G. and Cartwright, H.M. SpecAlign - processing and alignment of mass spectra data sets. Bioinformatics - published online February, 2005; doi:10.1093/bioinformatics/bti300.

Cartwright, H.M. Teaching University Students Chemistry - a review. Chem. Educ.; 2005, Vol 10(3), 236-237

Sztandera, L., Chu, C-C. and Cartwright, H.M. Genetic Algorithms in Molecular Design of Novel Fibers. NTC Res. Briefs, June 2005.

Cartwright, H.M. Boring but Vital - How should we teach our students about Chemical Safety? Proc. HSci2005 Hands-on Science: Science in a Changing Education, 142 - 149, 2005.

M.S. Child Shalashilin, D. V. and Child, M. S. Real time quantum propagation on Monte Carlo

trajectory guided grids of coupled coherent states: 26D simulation of pyrazine absorption spectrum. J. Chem. Phys. 121, 3563-3568 (2004)

Shalashilin, D. V. and Child, M. S. The phase space CCS approach to quantum

semiclassical molecular dynamics for high-dimensional systems, Chem. Phys. 304, 103-120 (2004)

Child, M. S., Sherratt, P. and Sturdy, Y. K. Properties of the Baranger thawed

Gaussian propagator, J. Phys. Chem. A. 108, 8860-8865 (2004) Stolyarov, A. V. and Child, M. S. Theoretical study of the ArH+ electronic states.

Phys. Chem. Chem. Phys. 7, 2259-2265 (2005) Shalashilin, D. V. and Child, M. S. A version of diffusion Monte Carlo method based

on random grids of coherent states, II. Six dimensional simulation of electronic states of H2. J. Chem. Phys. 122, art. no. 244109 (2005)

-7- Shalashilin, D. V. and Child, M. S. Electronic energy levels with the help of a

trajectory-guided random grid of coupled wave packets. J. Chem. Phys. 122, art. no, 244108 (2005)

Cooper, C. D. and Child, M. S. Phys. Chem. Chem. Phys. 7, 2731-2739 (2005) Mitcell, J. B. A., Novotny, O., LeGarrec, J. L., Floescu_Mitchell, A., Rebrion-Rowe,

C., Stolyarov, A. V., Child, M. S., Svendsen, A., El Ghazaly, M. A. and Andersen, L. H. Dissociative recombination of rare gas hydride ions: II. ArH+ J. Phys. B., 38, L175-L181, (2005)

D.C. Clary Kerkeni B. and Clary D.C. Ab initio rate constants from hyperspherical quantum

scattering: Application to H+C H and H+CH OH2 6 3 . J. Chem. Phys, 121, 6809-6821, 2004.

Clare D.F. and Clary D.C. Computational studies of protein-peptide interactions with

systematic mutation of residues. Molec. Phys., 102, 939-951, 2004. Miller T.F., Clary D.C. and Meijer A.J.H.M. Collision-induced conformational

changes in glycine, J. Chem. Phys., 122, Art No 244323, 2005 Miller T.F. and Clary D.C. Torsional anharmonicity in the conformational

thermodynamics of flexible molecules, Molec. Phys. 103, 1573-1578, 2005. Kerkeni B. and Clary D.C. Quantum dynamics and kinetics of the abstraction

reactions by H atoms of primary and secondary hydrogens in C H3 8, Molec. Phys. 103, 1745-1755, 2005.

Mella M., Kuo J.L., Clary D.C. and Klein M.L. Nuclear quantum effects on the

structure and energetics of (H O) H2 6+, Phys. Chem. Chem. Phys., 7, 2324-2332,

2005. Tautermann C.S. and Clary D.C. The importance of tunneling in the first

hydrogenation step in ammonia synthesis over a Ru(0001) surface, J. Chem. Phys., 122, Art No 134702, 2005.

Kerkeni B. and Clary D.C. Kinetic isotope effects in the reactions of D atoms with

CH , C H , and CH OH: Quantum dynamics calculations4 2 6 3 , J. Phys. Chem. A, 108, 8966-8972, 2004.

McMillan P.F. Clary D.C. (Eds.), Configurational energy landscapes and structural

transitions in clusters, fluids and biomolecules, Phil. Trans. Roy. Soc. A, 363, 309-607, 2005.

Clary D. C., Colwell S. M. and Schaefer H. F. (Eds.), Molecular Quantum mechanics:

Selected Papers of N. C. Handy, Taylor and Francis (London), 2004. Clary D. C., Energy Landscapes, Science, 305, 1108-1109, 2004 R.G. Compton

-8- Christine M. Welch, Olga Nekrassova and Richard G. Compton. Reduction of

hexavalent chromium at solid electrodes in acidic media: reaction mechanism and analytical applications. Talanta (2005), 65(1), 74-80.

Craig E. Banks, Jaanus Kruusma, Ryan R. Moore, Peter Tomcík,

Judith Peters, James Davis, Sebojka Komorsky-Lovric and Richard G. Compton. Manganese detection in marine sediments: anodic vs. cathodic stripping voltammetry. Talanta (2005), 65(2), 423-429.

François G. Chevallier, Oleksiy V. Klymenko, Li Jiang, Timothy G.J. Jones and

Richard G. Compton Mathematical modelling and numerical simulation of adsorption processes at microdisk electrodes. Journal of Electroanalytical Chemistry (2005), 574(2), 217-237.

Milivoj Lovric, Sebojka Komorsky-Lovric and Richard G. Compton. Electrodes

covered with random arrays of microdroplets: heterogeneous electron transfer coupled to catalytic reaction at the liquid/liquid interface in the prism film geometry approximation. Electrochimica Acta (2005), 50(6), 1377-1381.

Gary D. Allen, Marisa C. Buzzeo, Constanza Villagrán, Christopher Hardacre and

Richard G. Compton. A mechanistic study of the electro-oxidation of bromide in acetonitrile and the room temperature ionic liquid, 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide at platinum electrodes. Journal of Electroanalytical Chemistry (2005), 575(2), 311-320.

Mary Thompson, Oleksiy V. Klymenko and Richard G. Compton. Mass transport

limited currents at the tubular electrode. Journal of Electroanalytical Chemistry (2005), 575(2), 329-337.

Gregory G. Wildgoose, Shelley J. Wilkins, Gareth R. Williams, Robert R. France,

David L. Carnahan, Li Jiang, Timothy G. J. Jones and Richard G. Compton. Graphite Powder and Multiwalled Carbon Nanotubes Chemically Modified with 4-Nitrobenzylamine: Characterisation Using Voltammetric Methods, X-Ray Powder Diffraction and Electron Microscopy. ChemPhysChem (2005), 6(2), 352-362.

Craig E. Banks, Trevor J. Davies, Gregory G. Wildgoose and Richard G. Compton.

Electrocatalysis at graphite and carbon nanotube modified electrodes: edge- plane sites and tube ends are the reactive sites. Chemical Communications (2005), 7, 829-841.

Craig E. Banks, Russell G. Evans, Jason Rodrigues, Peter G. Turner, Timothy J.

Donohoe and Richard G. Compton. Cryoelectrochemistry: electrochemical reduction of 2(RS)-methyl-1-(tert-butoxycarbonyl)-2-iodomethyl-2,5-dihydropyrrole-2-carboxylate. Tetrahedron (2005), 61(9), 2365-2372.

Mary Thompson, Oleksiy V. Klymenko and Richard G. Compton. Modelling

homogeneous kinetics in the double channel electrode. Journal of Electroanalytical Chemistry (2005), 576(2), 333-338.

-9- Claire L. Forryan, Oleksiy V. Klymenko, Colin M. Brennan and Richard G.

Compton. Reactions at the Solid-Liquid Interface: Surface-Controlled Dissolution of Solid Particles. The Dissolution of Potassium Bicarbonate in Dimethylformamide. Journal of Physical Chemistry B (2005), 109(7), 2862-2872.

Gregory G. Wildgoose, Nathan S. Lawrence, Henry C. Leventis, Li Jiang, Timothy G.

J. Jones and Richard G. Compton. X-Ray photoelectron spectroscopy studies of graphite powder and multiwalled carbon nanotubes covalently modified with Fast Black K: evidence for a chemical release mechanism via electrochemical reduction. Journal of Materials Chemistry (2005), 15(9), 953-959.

Murilo Sérgio da Silva Julião, Érica Cristina Almeida, Mauro Aquiles

La Scalea, Neidenêi Gomes Ferreira, Richard G. Compton and Sílvia Helena Pires Serrano. Voltammetric Behavior of Nitrofurazone at Highly Boron Doped Diamond Electrode. Electroanalysis (2005), 17(3), 269-274.

Craig E. Banks, Alexander Goodwin, Charles G. R. Heald and Richard G. Compton.

Exploration of gas sensing possibilities with edge plane pyrolytic graphite electrodes: nitrogen dioxide detection. The Analyst (2005), 130 (3), 280-282.

Roger Bowler, Trevor J. Davies, Michael E. Hyde and Richard G. Compton.

Electrochemical Cell for Surface Analysis. Analytical Chemistry (2005), 77(6), 1916-1919.

Craig E. Banks, Andrew O. Simm, Roger Bowler, Keith Dawes and

Richard G. Compton. Hydrodynamic Electrochemistry: Design for a High-Speed Rotating Disk Electrode. Analytical Chemistry (2005), 77(6), 1928-1930.

Andrew J. Wain, Gregory G. Wildgoose, Charles G. R. Heald, Li Jiang, Timothy G. J.

Jones and Richard G. Compton. Electrochemical ESR and Voltammetric Studies of Lithium Ion Pairing with Electrogenerated 9,10-Anthraquinone Radical Anions Either Free in Acetonitrile Solution or Covalently Bound to Multiwalled Carbon Nanotubes. Journal of Physical Chemistry B (2005), 109(9), 3971-3978.

Andrew O. Simm, Craig E. Banks and Richard G. Compton. Sonoelectroanalytical

Detection of Ultra-Trace Arsenic. Electroanalysis (2005), 17(4), 335-342.

Biljana Sljukic, Craig E. Banks and Richard G. Compton An Overview of the

Electrochemical Reduction of Oxygen at Carbon-Based Modified Electrodes. Journal of the Iranian Chemical Society (2005), 2(1), 1-25.

Craig E. Banks, Gregory G. Wildgoose, Charles G. R. Heald and Richard G.

Compton. Oxygen Reduction Catalysis at Anthraquinone Centres Molecularly Wired Via Carbon Nanotubes. Journal of the Iranian Chemical Society (2005), 2(1), 60-64.

Russell G. Evans, Oleksiy V. Klymenko, Paul D. Price, Stephen G.

Davies, Christopher Hardacre and Richard G. Compton. A Comparative Electrochemical Study of Diffusion in Room Temperature Ionic Liquid Solvents versus Acetonitrile: Dissimilarity in the Diffusion

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Coefficients of N,N,N',N'-Tetramethyl-para-phenylenediamine, Its Radical Cation and Dication. ChemPhysChem (2005), 6(3),526-533.

Andrew O. Simm, Craig E. Banks, Shelley J. Wilkins, Nikos G. Karousos, James

Davis and Richard G. Compton. A comparison of different types of gold-carbon composite electrode for detection of arsenic(III). Analytical and Bioanalytical Chemistry (2005), 381(4), 979-985.

François G. Chevallier, Trevor J. Davies, Oleksiy V. Klymenko, Li Jiang, Timothy

G.J. Jones and Richard G. Compton. Numerical simulation of partially blocked electrodes under cyclic voltammetry conditions: influence of the block unit geometry on the global electrochemical properties. Journal of Electroanalytical Chemistry (2005), 577(2), 211-221.

Marcela Rendón, Michael E. Hyde, Marco F. Suárez, Alvaro Duarte-Ruiz and

Richard G. Compton. AFM and electrochemical studies of mono- and bis-anthracene derivatives of C60 deposited on gold electrodes. Synthetic Metals (2005), 149 (2-3), 99-108.

Ujjal Kumar Sur, Frank Marken, Robert Seager, John S. Foord, Arnab Chatterjee,

Barry A. Coles and Richard G. Compton. Microwave Activation of Electrochemical Processes at Glassy Carbon and Boron-Doped Diamond Electrodes. Electroanalysis (2005), 17(5-6), 385-391.

Alexander Goodwin, Andrew L. Lawrence, Craig E. Banks, Frédéric Wantz, Dario

Omanovic, Sebojka Komorsky-Lovric and Richard G. Compton. On-site monitoring of trace levels of free manganese in sea water via sonoelectroanalysis using a boron-doped diamond electrode. Analytica Chimica Acta (2005), 533(2),141-145.

Craig E. Banks and Richard G. Compton. Edge Plane Pyrolytic Graphite Electrodes

for Stripping Voltammetry: a Comparison with Other Carbon Based Electrodes. Frédéric Wantz, Electroanalysis (2005), 17(8), 655-661.

Henry C. Leventis, Gregory G. Wildgoose, Ieuan G. Davies, Li Jiang, Timothy G. J.

Jones and Richard G. Compton. Multiwalled Carbon Nanotubes Covalently Modified with Fast Black K. ChemPhysChem (2005), 6(4), 590-595.

Claire L. Forryan, Oleksiy V. Klymenko, Colin M. Brennan and Richard G. Compton.

Heterogeneous Kinetics of the Dissolution of an Inorganic Salt, Potassium Carbonate, in an Organic Solvent, Dimethylformamide. Journal of Physical Chemistry B (2005), 109(16), 8263-8269.

Iain E. Henley, Adrian C. Fisher, Richard G. Compton and Craig E. Banks.

Computational Electrochemistry: Finite Element Simulation of a Disk Electrode with Ultrasonic Acoustic Streaming. Journal of Physical Chemistry B (2005), 109(16), 7843-7849.

Constanza Villagrán, Craig E. Banks, William R. Pitner, Christopher Hardacre and

Richard G. Compton. Electroreduction of N-methylphthalimide in room temperature ionic liquids under insonated and silent conditions. Ultrasonics Sonochemistry (2005), 12(6), 423-428.

-11- Irina Svir, Alexander Oleinick, Kamran Yunus, Adrian C. Fisher, Jay

D. Wadhawan, Trevor J. Davies and Richard G. Compton. Theoretical and experimental study of the ECE mechanism at microring electrodes. Journal of Electroanalytical Chemistry (2005), 578(2), 289-299.

Gregory G. Wildgoose, Michael E. Hyde, Nathan S. Lawrence, Henry C. Leventis, Li

Jiang, Timothy G. J. Jones and Richard G. Compton. 4-Nitrobenzylamine Partially Intercalated into Graphite Powder and Multiwalled Carbon Nanotubes: Characterization Using X-ray Photoelectron Spectroscopy and in Situ Atomic Force Microscopy. Langmuir (2005), 21, 4584-4591.

Antony D. Clegg, Neil V. Rees, Oleksiy V. Klymenko, Barry A. Coles and Richard

G. Compton. Marcus theory of outer-sphere heterogeneous electron transfer reactions: High precision steady-state measurements of the standard electrochemical rate constant for ferrocene derivatives in alkyl cyanide solvents. Journal of Electroanalytical Chemistry (2005), 580(1), 78-86.

Christine M. Welch, Craig E. Banks, Andrew O. Simm and Richard G. Compton.

Silver nanoparticle assemblies supported on glassy-carbon electrodes for the electro-analytical detection of hydrogen peroxide. Analytical and Bioanalytical Chemistry (2005), 382, 12-21.

Markus Pagels, Clive E. Hall, Nathan S. Lawrence, Andrew Meredith, Timothy G. J.

Jones, Herman P. Godfried, C. S. James Pickles, Jonathan Wilman, Craig E. Banks, Richard G. Compton and Li Jiang. All-Diamond Microelectrode Array Device. Analytical Chemistry (2005), 77, 3705-3708.

Lyndsey Mooring, Nikolaos G. Karousos, Callum Livingstone, James Davis, Gregory

G. Wildgoose, Shelley J. Wilkins and Richard G. Compton. Evaluation of a novel pad printing technique for the fabrication of disposable electrode assemblies. Sensors and Actuators B (2005), 107(2), 491-496.

François G. Chevallier, Trevor J. Davies, Oleksiy V. Klymenko, Li Jiang, Timothy G.

J. Jones and Richard G. Compton. Influence of the block geometry on the voltammetric response of partially blocked electrodes: Application to interfacial liquid-liquid kinetics of aqueous vitamin B12S with random arrays of femtolitre microdroplets of dibromocyclohexane. Journal of Electroanalytical Chemistry (2005), 580(2), 265-274.

Russell G. Evans, Andrew J. Wain, Christopher Hardacre and Richard G. Compton.

An Electrochemical and ESR Spectroscopic Study on the Molecular Dynamics of TEMPO in Room Temperature Ionic Liquid Solvents. ChemPhysChem (2005), 6(6), 1035-1039.

Biljana Sljukic, Craig E. Banks and Richard G. Compton. Exploration of Stable

Sonoelectrocatalysis for the Electrochemical Reduction of Oxygen. Electroanalysis (2005), 17(12), 1025-1034.

Gregory G. Wildgoose, Henry C. Leventis, Ieuan J. Davies, Alison Crossley, Nathan

S. Lawrence, Li Jiang, Timothy G. J. Jones and Richard G. Compton. Graphite powder derivatised with poly-L-cysteine using building-block

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chemistry - a novel material for the extraction of heavy metal ions. Journal of Materials Chemistry (2005), 24, 2375-2382.

Ian Streeter, Andy J. Wain, Mary Thompson and Richard G. Compton. In Situ

Electrochemical ESR and Voltammetric Studies on the Anodic Oxidation of para -Haloanilines in Acetonitrile. Journal of Physical Chemsitry B (2005), 109, 12636-12649.

Trevor J. Davies, Eleanor R. Lowe, Shelley J. Wilkins and Richard G. Compton.

Voltammetric Sizing of Inert Particles. ChemPhysChem (2005), 6(7), 1340- 1347.

Markus Pagels, Andrew W. Meredith, Timothy G.J. Jones, Richard G. Compton,

Herbert Plenio and Li Jiang. Electrochemical study of oxaferrocene cryptands and their complexation with barium and sodium ions. Talanta (2005), 67(1), 252-258.

Eleanor R. Lowe, Craig E. Banks and Richard G. Compton. Gas sensing using edge-

plane pyrolytic-graphite electrodes: electrochemical reduction of chlorine. Analytical and Bioanalytical Chemistry (2005), 382(4), 1169 - 1174.

Michael E. Hyde and Richard G. Compton. Theoretical and experimental aspects of

electrodeposition under hydrodynamic conditions. Journal of Electroanalytical Chemistry (2005), 581(2), 224-230.

Xiaobo Ji, François G. Chevallier, Antony D. Clegg, Marisa C. Buzzeo and Richard

G. Compton. The electrochemical reduction of aqueous hexamminecobalt(III): Studies of adsorption behaviour with fast scan voltammetry. Journal of Electroanalytical Chemistry (2005), 581(2), 249-257.

Andrew O. Simm, Sarah Ward-Jones, Craig E. Banks and Richard G. Compton.

Novel methods for the production of silver microelectrode arrays: their characterisation by atomic force microscopy and application to the electro-reduction of halothane. Analytical Sciences (2005), 21, 667- 671.

Xuan Dai and Richard G. Compton.Gold Nanoparticle Modified Electrodes Show a

Reduced Interference by Cu(II) in the Detection of As(III) Using Anodic Stripping Voltammetry. Electroanalysis (2005), 17, 1325-1330.

Gregory G. Wildgoose, Henry C. Leventis, Andrew O. Simm, John H. Jones and

Richard G. Compton. Cysteine methyl ester modified glassy carbon spheres for removal of toxic heavy metals from aqueous media. Chemical Communications (2005), 29, 3694-3696.

2004:-

Marisa C. Buzzeo, Christopher Hardacre and Richard G. Compton. Use of Room

Temperature Ionic Liquids in Gas Sensor Design. Analytical Chemistry (2004), 76(15), 4583-4588.

Trevor J. Davies, A. Christopher Garner, Stephen G. Davies and Richard G. Compton

Cyclic voltammetry at microdroplet modified electrodes. A comparison of the reaction of vicinal dibromides with vitamin B12s at the liquid/liquid

-13-

interface with the corresponding homogeneous process: evidence for polar- solvent effects at the liquid/liquid interface. Journal of Electroanalytical Chemistry (2004), 570(2), 171-185.

Ian Streeter, Debora Giovanelli, Gregory G. Wildgoose, Nathan S. Lawrence, Li

Jiang, Timothy G. J. Jones and Richard G. Compton. Elevated Temperature Electrochemical Studies of Preoxidized Nickel Electrodes in the Presence of Sulfide. Electroanalysis (2004), 16(15), 1205-1210.

Olga Nekrassova, Nathan S. Lawrence and Richard G. Compton. Selective

Electroanalytical Assay for Cysteine at a Boron Doped Diamond Electrode. Electroanalysis (2004), 16(16), 1285-1291.

Robert R. France, Neil V. Rees, Jay D. Wadhawan, Antony J. Fairbanks and Richard

G. Compton. Selective activation of glycosyl donors utilising electrochemical techniques: a study of the thermodynamic oxidation potentials of a range of chalcoglycosides. Organic and Biomolecular Chemistry (2004), 2 (15), 2188-2194.

Robert R. France, Richard G. Compton, Benjamin G. Davis, Antony J. Fairbanks,

Neil V. Rees and Jay D. Wadhawan. Selective electrochemical glycosylation by reactivity tuning. Organic and Biomolecular Chemistry (2004), 2(15), 2195-2202.

Andrew J. Wain, Mary Thompson, Oleksiy V. Klymenko and Richard G. Compton.

An improved configuration for simultaneous electrochemical ESR studies: a tubular electrode in a cylindrical cavity. Phys Chem Chem Phys (2004), 6(15), 4018-4027.

Biljana Sljukic, Craig E. Banks and Richard G. Compton. The search for stable and

efficient sonoelectrocatalysts for oxygen reduction and hydrogen peroxide formation: azobenzene and derivatives. Phys Chem Chem Phys (2004), 6(15), 4034-4041.

Craig E. Banks and Richard G. Compton. Ultrasound: promoting electroanalysis in

difficult real world media. Analyst (2004), 129(8), 678-683. Ryan R. Moore, Craig E. Banks and Richard G. Compton. Electrocatalytic detection

of thiols using an edge plane pyrolytic graphite electrode. Analyst (2004), 129(8), 755-758.

Marisa C. Buzzeo, Russell G. Evans and Richard G. Compton. Non-Haloaluminate

Room-Temperature Ionic Liquids in Electrochemistry - A Review. ChemPhysChem (2004), 5(8), 1106-1120.

Antony D. Clegg, Neil V. Rees, Oleksiy V. Klymenko, Barry A. Coles and Richard

G. Compton. Experimental Validation of Marcus Theory for Outer-Sphere Heterogeneous Electron-Transfer Reactions: The Oxidation of Substituted 1,4- Phenylenediamines. ChemPhysChem (2004), 5(8), 1234-1240.

Craig E. Banks, Ryan R. Moore, Trevor J. Davies and Richard G. Compton.

Investigation of modified basal plane pyrolytic graphite electrodes:

-14-

definitive evidence for the electrocatalytic properties of the ends of carbon nanotubes. Chemical Communications (2004), 16, 1804-1805.

Dang Q. Hung, Olga Nekrassova and Richard G. Compton. Analytical methods for

inorganic arsenic in water: a review. Talanta (2004), 64(2), 269-277. Neil V. Rees, Antony D. Clegg, Oleksiy V. Klymenko, Barry A. Coles and Richard

G. Compton. Marcus Theory for Outer-Sphere Heterogeneous Electron Transfer: Predicting Electron-Transfer Rates for Quinones. Journal of Physical Chemistry B (2004), 108(34), 13047-13051.

Andrew O. Simm, Craig E. Banks and Richard G. Compton. Sonically Assisted

Electroanalytical Detection of Ultratrace Arsenic. Analytical Chemistry (2004), 76(17), 5051-5055.

Olga Nekrassova, Nathan. S. Lawrence and Richard. G. Compton. Direct oxidation of

haemoglobin at bare boron-doped diamond electrodes. Analyst (2004), 129(9), 804-805.

Oleksiy V. Klymenko and Richard G. Compton. Mass transport corrected Tafel

analysis for electrochemically reversible systems of complex stoichiometry. Journal of Electroanalytical Chemistry (2004), 571(2), 207-210.

Oleksiy V. Klymenko, Russell G. Evans, Christopher Hardacre, Irina B. Svir and

Richard G. Compton. Double potential step chronoamperometry at microdisk electrodes: simulating the case of unequal diffusion coefficients. Journal of Electroanalytical Chemistry (2004), 571(2), 211-221.

Abdollah Salimi, Richard G. Compton and Rahman Hallaj. Glucose biosensor

prepared by glucose oxidase encapsulated sol-gel and carbon-nanotube-modified basal plane pyrolytic graphite electrode. Analytical Biochemistry (2004), 333(1), 49-56.

Ian Streeter, Henry C. Leventis, Gregory G. Wildgoose, Malingappagari

Pandurangappa, Nathan S. Lawrence, Li Jiang, Timothy G. J. Jones and Richard G. Compton. A sensitive reagentless pH probe with a ca. 120 mV/pH unit response. Journal of Solid State Electrochemistry (2004), 8(10), 718-721.

Christine M. Welch, Olga Nekrassova, Xuan Dai, Michael E. Hyde and Richard G.

Compton. Fabrication, Characterisation and Voltammetric Studies of Gold Amalgam Nanoparticle Modified Electrodes. ChemPhysChem (2004), 5(9), 1405-1410.

Xuan Dai, Olga Nekrassova, Michael E. Hyde and Richard G. Compton. Anodic

Stripping Voltammetry of Arsenic(III) Using Gold Nanoparticle- Modified Electrodes. Analytical Chemistry (2004), 76(19), 5924-5929.

Gary D. Allen, Marisa C. Buzzeo, Ieuan G. Davies, Constanza Villagran, Christopher

Hardacre and Richard G. Compton. A Comparative Study on the Reactivity of Electrogenerated Bromine with Cyclohexene in Acetonitrile and the Room Temperature Ionic Liquid, 1-Butyl-3-methylimidazolium Bis[(trifluoromethyl)-sulfonyl]imide. Journal of Physical Chemistry B (2004),108(41), 16322-16327.

-15- Ujjal Kumar Sur, Frank Marken, Neil Rees, Barry A. Coles, Richard G. Compton and

Robert Seager. Microwave enhanced electrochemistry: mass transport effects and steady state voltammetry in the sub-millisecond time domain. Journal of Electroanalytical Chemistry (2004), 573(1), 175-182.

Charles G. R. Heald, Gregory G. Wildgoose, Li Jiang, Timothy G. J. Jones and

Richard G. Compton. Chemical Derivatisation of Multiwalled Carbon Nanotubes Using Diazonium Salts: Synthesis and Voltammetric Characterisation of 1-Anthraquinonyl and 4-Nitrophenyl Modified Nanotubes. ChemPhysChem (2004), 5(11), 1794-1799.

Trevor J. Davies, Ryan R. Moore, Craig E. Banks and Richard G.

Compton. The cyclic voltammetric response of electrochemically heterogeneous surfaces. Journal of Electroanalytical Chemistry (2004), 574(1), 123-152.

Marisa C. Buzzeo, Amber H. Iqbal, Charli M. Long, David Millar, Sonal Patel,

Matthew A. Pellow, Sahar A. Saddoughi, Abigail L. Smenton, John F. Turner, Jay D. Wadhawan, Richard G. Compton James A. Golen, Arnold L. Rheingold and Linda H. Doerrer. Homoleptic Cobalt and Copper Phenolate A2[M(OAr)4] Compounds: The Effect of Phenoxide Fluorination. Inorganic Chemistry (2004), 43(24), 7709-7725.

Neil V. Rees, Craig E. Banks and Richard G. Compton. Ultrafast Chronoamperometry

of Acoustically Agitated Solid Particulate Suspensions: Nonfaradaic and Faradaic Processes at a Polycrystalline Gold Electrode. Journal of Physical Chemistry B (2004), 108(48), 18391-18394.

Ujjal Kumar Sur, Frank Marken, Richard G. Compton and Barry A. Coles.Microwave

effects on the electrochemical deposition of copper. New Journal of Chemistry (2004), 28(12), 1544-1549.

Ujjal Kumar Sur, Frank Marken, Barry A. Coles, Richard G. Compton and Jairton

Dupont. Microwave activation in ionic liquids induces high temperature high speed electrochemical processes, Chemical Communications (2004), 24, 2816-2817.

C. Domene Holyoake J, Domene C, Bright JN, et al. KcsA closed and open: modelling and

simulation studies EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS 33 (3): 238-246 MAY 2004

Domene C, Doyle DA, Venien-Bryan C Modeling of an ion channel in its open

conformation BIOPHYSICAL JOURNAL 89 (1): L1-L3 JUL 2005 Domene C Molecular dynamics simulations of the open and closed conformations of

KirBac3.1. Structural changes during ion channel gating ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 229: U763-U763 055-COMP Part 1 MAR 13 2005

Domene C Molecular dynamics simulations of the open and closed conformations of KirBac3.1. Structural changes during ion channel gating ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 229: U763-U763 055-COMP Part 1 MAR 13 2005

-16- Thomas RK, Vacklin HP, Domene C Structural aspects of the enzyme attack of

phospholipid bilayers. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 229: U807-U807 331-COMP Part 1 MAR 13 2005

Domene C, Jenneskens LW, Fowler PW Aromaticity of anthranil and its isomers, 1,2-

benzisoxazole and benzoxazole TETRAHEDRON LETTERS 46 (23): 4077-4080 JUN 6 2005

Grottesi A, Domene C, Haider S, et al. Investigating open pore structure: Essential

dynamics sampling of motions performed by the inner S6 helix bundle in KirBac. BIOPHYSICAL JOURNAL 88 (1): 105A-105A Part 2 Suppl. S JAN 2005

Faraldo-Gomez JD, Forrest LR, Baaden M, et al. On the convergence of the

conformational sampling in molecular dynamics simulations of membrane proteins BIOPHYSICAL JOURNAL 88 (1): 150A-150A Part 2 Suppl. S JAN 2005

Grottesi A, Domene C, Haider S, et al. Molecular dynamics simulation approaches to

K channels: Conformational flexibility and physiological function IEEE TRANSACTIONS ON NANOBIOSCIENCE 4 (1): 112-120 MAR 2005

Soncini A, Domene C, Engelberts JJ, et al. A unified orbital model of delocalised and

localised currents in monocycles, from annulenes to azabora-heterocycles CHEMISTRY-A EUROPEAN JOURNAL 11 (4): 1257-1266 FEB 4 2005

Faraldo-Gomez JD, Forrest LR, Baaden M, et al. Conformational sampling and

dynamics of membrane proteins from 10-nanosecond computer simulations PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS 57 (4): 783-791 DEC 1 2004

Deol SS, Bond PJ, Domene C, et al. Lipid-protein interactions of integral membrane

proteins: A comparative simulation study BIOPHYSICAL JOURNAL 87 (6): 3737-3749 DEC 2004

J.H.D. Eland

Kinugawa, T, Lablanquie, P, Penent, F, Paladoux J and Eland, JHD, C2H22+; An

experimental and theoretical study of the ethyne dication, J. Electron Spectrosc. 141, 143-148, 2004.

Eland, J.H.D., Feifel, R. and Edvardsson, D. Single and double photoelectron spectroscopy of atomic mercury, J. Phys. Chem., 108, 9721-9725, 2004.

Hochlaf, M., Pilcher-Clayton, A. and Eland, J.H.D., HCN2+ dication spectroscopy; theoretical and experimental investigations, Chem. Phys. 309, 291-301, 2005.

Pilcher-Clatyton, A. and Eland, J.H.D., Double photoionisation spectra of HI, CH3I and CF3I from TOF-PEPECO measurements, J. Electron Spectrosc., 142, 313-317, 2005.

Feifel, R. and Eland, J.H.D., Vibrationally selected O+-O+ fragmentation of O2 below the double ionisation potential studied via electron-electron coincidence sectroscopy, Phys. Rev. A 71, 0345011-0345013, 2005.

-17- Feifel, R., Eland, J.H.D., Storchi, L and Tarantelli, F. Complete valence double

photoionisation of SF6, J. Chem. Phys., 122, 1443091-1443099, 2005.

Eland, J.H.D., Studies of double photoionisation using a fast pulsed VUV source, J. Electron Spectrosc., 144-7, 1145-1150, 2005.

Feifel, R., Eland, J.H.D. and Edvardsson, D., Valence double ionization of O2 at photon energies below and above the molecular double ionization threshold, J. Chem. Phys., 122, 1443081-144308-10, 2005.

Takahashi, M., Watanabe, N., Khajuria, Y, Udagawa, Y and Eland, J.H.D., Observation of a molecular frame (e,2e) cross-section: an (e, 2e+M) triple coincidence study on H2, Phys. Rev. Lett., 94, 2132021- 2132024, 2005.

Eland, J.H.D., Post-collision interaction and the Auger effect in double photoionisation of germanium compounds, Chem. Phys. Lett., 409, 245-248, 2005.

Knippenberg, S, Deleuze, M.S., Cleij, T.J., Francois, J.-P., Cederbaum, L.S. and Eland, J.H.D., The band-12 issue in the electron momentum spectra of norbornane: A comparison with Green’s function calculations and ultraviolet photoemission measurements, J. Phys. Chem. A 109, 4267-4273, 2005.

Eland, J.H.D., Double photoionisation of molecules via TOF electron-electron coincidence experiments, Inst. Phys. Conf. Ser. 183, 115-122, 2005.

Slattery, A.E., Field, T.A., Ahmad, M., Hall, R.I., Lambourne, J., Penent, F and Eland, J.H.D., Soectroscopy and metastability of CO22+ moilecular ions, J. Chem. Phys., 122, 084317-1-084317-13, 2005.

Ueda, K and Eland, J.H.D., Molecular photodissociation studied by VUV and soft X-ray radiation, J. Phys. B: AT. Mol. Opt. Phys., 38, S839-S859, 2005.

J.S. Foord Foord JS, Eaton K, Wang H, Crossley A. 2005. Interaction between co-deposited

metals during stripping voltammetry at boron-doped diamond electrodes. Physical Chemistry Chemical Physics 7: 2787-92

Foord JS, Lau CH, Hiramatsu M. 2005. Transmissive diamond photocathodes.

Carbon 43: 2106-11 McEvoy JP, Foord JS. 2005. Direct electrochemistry of blue copper proteins at boron-

doped diamond electrodes. Electrochimica Acta 50: 2933-41 Payne DJ, Egdell RG, Wang H, Foord JS, Walsh A, Watson GW. 2005. Why is lead

dioxide metallic? Chemical Physics Letters 411: 181-5 Foord JS and Chatterjee A . 2005 Electrochemical detection of indoles at diamond

electrodes. Physica Status Solidi (a) 202 : 2110-5 G.H. Grant 04.05 (3 alone)

-18- Huggins D. and Grant, G.H. A mechanism for activation, desensitization and

inhibition of NMDA receptors. J. Mol. Graphics Modelling, 23, 381-388 (2005). Claridge, T.D.W. Long, D.D. Baker, C.M. Odell, B. Grant, G.H. Edwards, A.E.

Tranter, G.E. Fleet, G.W.J. and Smith M.D. Helix-forming carbohydrate amino acids. J. Org. Chem, 70, 2082-2090 (2005).

Dubos, C. Willment, J. Huggins, D. Grant, G.H and Campbell, M.M. Kanamycin

reveals the role played by glutamate receptors in shaping plant resource allocation. The Plant Journal, 43, 348-355 (2005).

G.H. Grant and W.G. Richards Albrecht, B. Grant, G.H. and Richards, W.G. Evaluation of structural similarity based

on reduced dimensionality representations of protein structure. Protein Engineering, Design and Selection, 17, 425-432 (2004).

Huang, M. Grant, G.H. and Richards, W.G. Diketo acid HIV-1 integrase inhibitors:

an ab initio study. J. Phys. Chem. A, 109, 5198-5202 (2005).

G.H. Grant and J.P. Simons Macleod, N.A. Butz, P. Simons, J.P. Grant, G.H. and Baker, C.M. Electronic

Circular Dichroism Spectroscopy of 1-(R)-Phenylethanol: the 'Sector Rule' Revisited and an Exploration of Solvent Effects. Isr. J. Chem., 44, 27-36 (2004).

Macleod, N.A. Butz, P. Simons, J. P. Grant, G H. Baker, C.M. and Tranter G E.

Structure and electronic circular dichroism spectroscopy of chiral molecules in the gas phase and in solution: a computational and experimental investigation of neutral, hydrated and protonated 1-(R)-phenylethylamine and 1-(R) phenylethanol PCCP, 7, 1432-1440 (2005).

G. Hancock Hancock, G. and Morrison, M. “The 193 nm photolysis of NO2: NO(v) vibrational

distribution, O(1D) quantum yield and emission from vibrationally excited NO2”. Mol. Phys. 103, 1727-1733, 2005.

G. Hancock and G.A.D. Ritchie Clark, H.Y., Corner, L., Denzer, W., Hancock, G., Hutchinson, A., Islam, M.,

Peverall, R. and Ritchie, G.A.D. “Difference frequency generation in periodically poled lithium niobate and its use in the detection of atmospheric methane”., Chem. Phys. Lett. 399, 102-108, 2004.

Bakowski, B., Hancock, G., Peverall, R., Ritchie, G.A.D. and Thornton, L.J.,

“Characterisation of an inductively coupled N2 plasma using sensitive diode laser spectroscopy”. J. Phys. D 37, 2064-2072, 2004.

Bakowski, B., Hancock, G., Peverall, R., Prince, S.E., Ritchie, G.A.D. and Thornton,

L.J., “Diode laser measurements of the Ar 3p54s1 excited states in an inductively coupled RF plasma”. J. Phys. D 38, 2769-2777, 2005.

-19- Hancock, G., Horrocks, S.J., Pearson, P.J., Ritchie, G.A.D. and. Tibbetts, D.F,

“Photolysis wavelength dependence of the translational anisotropy and the angular momentum polarisation of O2(a1Δg) formed from the UV photodissociation of ozone”. J. Chem. Phys. 122, art 244321, 2005.

P.J. Hore I. Kuprov, M. Goez, P. A. Abbott and P. J. Hore Design and performance of a

microsecond time-resolved photo-CIDNP add-on for a high-field NMR spectrometer Rev. Sci. Instrum., 76 (2005) 084103.

J. Day, R. Wain, K. Tozawa, L. J. Smith and P. J. Hore Photo-CIDNP NMR

spectroscopy of a heme-containing protein J. Magn. Reson., 175 (2005) 330-335. I. J. Day, P. J. Hore and C. M. Dobson Multiple subsets of side-chain packing in

partially folded states of α-lactalbumins K. H. Mok, T. Nagashima, Proc. Natl. Acad. Sci. USA, 102 (2005) 8899-8904.

O. B. Morozova, P. J. Hore, V. E. Bychkova, R. Z. Sagdeev and A. V. Yurkovskaya

Time-resolved CIDNP study of non-native states of bovine and human α-lactalbumins. J. Phys. Chem B, 109 (2005) 5912-5918

S. Santabarbara, I. Kuprov, W. V. Fairclough, S. Purton, P. J. Hore, P. Heathcote and M. C. W. Evans Bidirectional electron transfer in Photosystem I: determination of two distances between P700

+ and A1− in spin-correlated radical pairs

Biochemistry, 44 (2005) 2119-2128. pdf

P. J. Hore. Sources and interaction mechanisms. Rapporteur’s report. ICNIRP/WHO International Workshop, Effects of static magnetic fields relevant to human health. Progr. Biophys. Mol. Biol. 87 (2004) 205-212. pdf

O. B. Morozova, A. V. Yurkovskaya, R. Z. Sagdeev, K. H. Mok and P. J. Hore. Time-

resolved CIDNP study of native-state bovine and human α-lactalbumins. J. Phys. Chem. B, 108 (2004) 15355-15363. pdf

I. Kuprov and P. J. Hore Uniform illumination of optically dense NMR samples

J. Magn. Reson., 171 (2004) 171–175. pdf

M. Cemazar, S. Zahariev, S. Pongor and P. J. Hore. Oxidative folding of Amaranthus α-amylase inhibitor: disulfide bond formation and conformational folding. J. Biol. Chem., 279 (2004) 16697-16705.

P.J. Hore and C.R.Timmel C. T. Rodgers, K. B. Henbest, P. Kukura, C. R. Timmel and P. J. Hore Low-field

optically detected EPR spectroscopy of transient photoinduced radical pairs J. Phys. Chem. A, 109 (2005) 5035-5041.

-20- A. R. O’Dea, A. F. Curtis, N. J. B. Green, C. R. Timmel and P. J. Hore Influence of

dipolar interactions on radical pair recombination reactions subject to weak magnetic fields. J. Phys. Chem A, 109 (2005) 869-873.

Y. Liu, R. Edge, K. Henbest, C. R. Timmel, P. J. Hore and P. Gast Magnetic field

effect on singlet oxygen production in a biochemical system Chem. Comm. 2005, 174-176. pdf

R. Evans, C. R. Timmel, P. J. Hore and M. M. Britton Magnetic resonance imaging of

a magnetic field-dependent chemical wave. Chem. Phys. Lett. 397 (2004) 67-72. pdf

B.J. Howard Maris, A., Caminati, W., Velino, B., Andrews, C.M., Howard, B.J.H. Free and pulsed

jet rotational spectra and van der Waals motions of ethanol—argon. Chem. Phys. Lett. 399 (2004) 39-46

J. Klein Klein, J., Raviv, U., Perkin, S., Kampf, N, Giasson, S. ‘Dynamics of water, hydrated-

ions and charged polymers in highly-confined films, and their role in friction modification’, Dynamics in Small Confining Systems VI, MRS Symposium Proceedings 790, 325-332 (2004)

Klein, J, Raviv, U., Perkin, S., Kampf, N., Chai, L., Giasson ,S., ‘Fluidity of water

and of hydrated ions confined between solid surfaces to molecularly-thin films’, J. Physics: Condensed Matter, 16 S5437–S5448 (2004)

Perkin, S., Kampf, N. Klein, J. ‘Stability of Self-Assembled Hydrophobic Surfactant

Layers in Water, J. Phys. Chem. 109, 3832-3837 (2005) Cohen-Tannoudji, L., Bertrand E., , Bressy L., Goubault, C., Baudry J., Klein, J ,

Joanny, J-F, and Bibette J., ‘Polymer bridging probed by magnetic colloids’, Phys. Rev. Lett. 94, 038301 (2005)

J. Klein and S. Titmuss Titmuss, S., Briscoe, W.J., Dunlop, I., Sakellariou, G., Hadjichristidis,N.,

Klein, J., ‘Effect of end-group sticking energy on the properties of polymer brushes: Comparing experiment and theory’ J. Chem. Phys. 121, 11408-11419 (2004)

Dunlop, I., Briscoe, W.H., Titmuss, S., , Sakellariou, G., Hadjichristidis,N., Klein, J.,

‘Interactions Between Polymer Brushes: Varying theNumber of End-Attaching Groups’, Macromolecular Chemistry and Physics, 205 , 2443-2450 (2004).

D.E. Logan

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in capacitively coupled double quantum dots, Phys. Rev. Lett., 94, 186406 (2005).

Logan, D.E. and Vidhyadhiraja, N.S., Optical and transport properties of Heavy

Fermions: Theory, J. Phys. Condens. Matter, 17, 2835-2958 (2005). Vidhyadhiraja, N.S. and Logan, D.E., Optical and transport properties of Heavy

Fermions: Theory compared to experiment, J. Phys. Condens. Matter, 17, 2959-2975 (2005).

Glossop, M.T., Jones, G.E. and Logan, D.E., Local quantum critical point in

the pseudogap Anderson model: finite-T dynamics and / Tω -scaling, J. Phys. Chem. B, 109, 6564-6573 (2005).

Logan, D.E., Review: Many-Body Quantum Theory in Condensed Matter Physics --

An Introduction, J. Phys. A: Math. & Gen., 38, 1829-1830 (2005). P.A. Madden Okamoto, Y; Madden, PA, Structural study of molten lanthanum halides by X-ray

diffraction and computer simulation techniques, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 66 (2-4): 448-451 Sp. Iss. SI FEB-APR 2005

Castiglione, M; Madden, PA; Berastegui, P; Hull, S, The crystal structure of alpha-

PbSnF4 and its anion diffusion mechanism Source: JOURNAL OF PHYSICS-CONDENSED MATTER, 17 (6): 845-861 FEB 16 2005

Aguado, A; Madden, PA, New insights into the melting behavior of MgO from

molecular dynamics simulations: The importance of premelting effects Source: PHYSICAL REVIEW LETTERS, 94 (6): Art. No. 068501 FEB 18 2005

Aguado, A; Madden, PA, Fully transferable interatomic potentials for large-scale

computer simulations of simple metal oxides: Application to MgO Source: PHYSICAL REVIEW B, 70 (24): Art. No. 245103 DEC 2004

Glover, WJ; Madden, PA, Raman spectra of ionic liquids: A simulation study of

LaCl3 and its mixtures with alkali chlorides, JOURNAL OF CHEMICAL PHYSICS, 121 (15): 7293-7303 OCT 15 2004

Morgan, BJ; Madden, PA, Pressure-driven sphalerite to rock salt transition in ionic

nanocrystals: A simulation study, Source: NANO LETTERS, 4 (9): 1581-1585 SEP 2004

D.E. Manolopoulos Manolopoulos, D.E. and Alexander, M.H. A simple theoretical study of the ClH2

- photoelectron spectrum. Phys. Chem. Chem. Phys. 6, 4984-4990, 2004.

Miller, T.F., Manolopoulos, D.E., Madden, P.A., Konieczny, M. and Oberhofer, H.

Comment on “A centroid molecular dynamics study of liquid para-hydrogen and ortho-deuterium”. J. Chem. Phys. 122, 057101, 2005 (2 pages).

Craig, I.R. and Manolopoulos, D.E. Chemical reaction rates from ring polymer

molecular dynamics. J. Chem. Phys. 122, 084106, 2005 (12 pages).

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ring polymer molecular dynamics. J. Chem. Phys. 122, 184503, 2005 (7 pages).

Craig, I.R. and Manolopoulos, D.E. A refined ring polymer molecular dynamics

theory of chemical reaction rates. J. Chem. Phys. 123, 034102, 2005 (10 pages).

K.A. McLauchlan McLauchlan, K.A. “David Hardy Whiffen” Biorg. Mems. Fell. R. Soc. London 50,

333-349, 2004. McLauchlan, K.A Pub. ‘Molecular Physical Chemistry; a Concise Introduction’

Royal Society of Chemistry October 2004. W.G. Richards Patent: Method for binding site identification using a multi-scale approach. Patent

No: 03700921.4-2201-GB0300241. (30 August 2004)

Topf, M. and Richards, W.G. Theoretical studies on the deacylation step of serine protease catalysis in the gas phase, in solution, and in elastase. J. Am. Chem. Soc. 126, 14631-14641, 2004.

Richards, W.G. From diatomics to drugs and distributions. J. Med. Chem. 48, 337-344, 2005.

G. Ritchie Mikhail Mazurenka, Andrew J. Orr-Ewing, Robert Peverall and Grant A. D. Ritchie,

"Cavity ring-down and cavity enhanced spectroscopy using diode lasers" Annu. Rep. Prog. Chem., Sect. C, 2005, 101(1), 100

J.S. Rowlinson Rowlinson, J.S. 'Kenneth George Denbigh', Biog. Mem. Fellows Roy. Soc. 50, 61-71, 2004. F. Schreiber Norbert Koch, Steffen Duhm, Jürgen P. Rabe, Stephan Rentenberger, Robert L.

Johnson, Jürgen Klankermayer, Frank Schreiber, Tuning the Hole Injection Barrier Height at Organic/Metal Interfaces With (Sub-) Monolayers of Electron Acceptor Molecules Appl. Phys. Lett., in press (2005)

F. Schreiber. Organic molecular beam deposition: Growth studies beyond the first

monolayer/ in W. Brütting (Ed.) Physics of Organic Semiconductors, Wiley-VCH, Weinheim 2005 <http://dx.doi.org/10.1002/pssa.200404334>

-23- A. Gerlach, F. Schreiber, S. Sellner, H. Dosch, I. A. Vartanyants, B. C. C. Cowie, T.

L. Lee, J. Zegenhagen /Adsorption-Induced Distortion of F_16 CuPc on Cu(111) and Ag(111): An X-ray Standing Wave Study/ Phys. Rev. B *71* (2005) 205425 <http://dx.doi.org/doi:10.1103/PhysRevB.71.205425> (/pdf-file,298kB<http://www.softmatter.unituebingen.de/publications/gerlach_prb05_xsw.pdf> / cond-mat/0502671 <http://uk.arXiv.org/abs/cond-mat/0502671>)/

B. Krause, A. C. Dürr, F. Schreiber, H. Dosch, and O. H. Seeck /Late growth stages

and post-growth diffusion in organic epitaxy: PTCDA on Ag(111)/ Surf. Sci. *572* (2004) 385 <http://dx.doi.org/doi:10.1016/j.susc.2004.09.011> (/pdf-file, 444 Kb <http://www.softmatter.unituebingen.de/publications/krause_ss04_ptcda.pdf> / cond-mat/0409024 <http://uk.arXiv.org/abs/cond-mat/0409024>)/

S. Sellner, A. Gerlach, F. Schreiber, M. Kelsch, N. Kasper, H. Dosch, S. Meyer, J.

Pflaum, M. Fischer, and B. Gompf /Strongly Enhanced Thermal Stability of Crystalline Organic Thin Films Induced by Aluminum Oxide Capping Layers/ Adv. Mater. *16* (2004) 1750 <http://dx.doi.org/10.1002/adma.200400461> (/pdf-file, 244 kB<http://www.soft-matter.uni tuebingen.de/publications/sellner_am04_alox.pdf>/cond-mat/0407588 <http://uk.arXiv.org/abs/cond-mat/0407588>)/

J.P. Simons Jockusch, R.A., Talbot, F.O., Asano, N., Fleet, G.W. and Simons, J.P. Structure and

conformation of a bioactive iminosugar, the glycosidase inhibitor N-benzyl deoxynojirimycin, Phys. Chem. Chem. Phys., 2004, 6, 5283-5287.

Macleod, N.A. and Simons, J.P. Neurotransmitters in the gas phase: infrared

spectroscopy and structure of protonated ethanolamines, Annual Report, Central Laser Facility, Rutherford Appleton Laboratory, 2003/2004, 104-105.

J.P. Simons and L.C. Snoek Çarçabal P., Jockusch R.A., Hünig I., Snoek L.C., Kroemer R.T., Davis B.G.,

Gamblin D.P., Compagnon I., Oomens J. and Simons J.P., Hydrogen bonding and co-operativity in isolated and hydrated sugars: mannose, galactose, glucose and lactose, J. Amer. Chem. Soc., 2005, 127, 11414-11425.

Snoek, L.C., Çarçabal, P., Kroemer, R.T., Simons, J.P., Bakker, J.M., Compagnon, I.,

Meijer, G. and von Helden, G. Tryptophan-water clusters revisited: free electron laser infrared ion dip spectroscopy, Phys. Chem. Chem. Phys., 2004, 6, 4546–4552 (published as a ‘Hot Article’).

Hünig, I., Painter, A.J., Jockusch, R.A., Çarçabal, P., Marzluff, E.M., Snoek, L.C.,

Gamblin, D.P., Davis B.G. and Simons J.P., Adding water to sugar: a spectroscopic and computational study of �- and �-phenyl xyloside in the gas phase, Phys. Chem. Chem. Phys., 2005, 7, 2474-2480.

Emery, R., Macleod, N.A., Snoek, L.C. and Simons, J.P. Anti-viral agents and

immunosuppressive drugs: gas phase conformational studies of the ‘Frentizole’ analogues, phenyl urea and diphenylurea, Annual Report, Central Laser Facility, Rutherford Appleton Laboratory, 2003/2004, 102-103.

L. Snoek

-24- Carcabal, P, Snoek, LC, Van Mourik, T.A computational and spectroscopic study of

the gas-phase conformers of adrenaline. MOLECULAR PHYSICS, JUN 10 2005, 103, 11-12, 1633-1639.

Polfer, NC, Paizs, B, Snoek, LC, Compagnon, I, Suhai, S, Meijer, G, von Helden, G,

Oomens, J. Infrared fingerprint spectroscopy and theoretical studies of potassium ion tagged amino acids and peptides in the gas phase, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, JUN 15 2005, 127, 23, 8571-8579.

C.K. Skylaris Skylaris, C.-K.; Haynes, P. D.; Mostofi, A. A. and Payne, M. C. Introducing

ONETEP: Linear-scaling density functional simulations on parallel computers. J. Chem. Phys. 122, 084119, 2005.

Sturdy, Y. K.; Skylaris, C-K. and Clary, D. C. Torsional anharmonicity in the conformational analysis of β-D-galactose. J. Phys. Chem. B. To appear in 2005.

Skylaris, C.-K.; Haynes, P. D.; Mostofi, A. A. and Payne, M. C. Using ONETEP for accurate and efficient O(N) density functional calculations. J. Phys.: Condens. Matter 17, 5757-5769, 2005.

T.P. Softley Cruse, H. A., and Softley, T. P., “Demonstration of the combination of slice-imaging

and Rydberg tagging for studies of photodissociation dynamics” J. Chem. Phys., 121, 4089-4096, 2004.

Cruse, H. A., and Softley, T. P. “Velocity-map imaging study of thephotodissociation

of acetaldehyde” J. Chem. Phys., 122, art # 124303, 2005. Softley, T. P., Procter, S. R., Yamakita, Y., Maguire, G., and Merkt, F., “Controlling

the motion of hydrogen molecules: design of a two-dipole Rydberg decelerator” J. Elec. Spec. Rel. Phen., 144, 113-117, 2005.

Brownbill, S. A., and Softley, T. P., “Multichannel quantum defect theory

simulations of the Rydberg spectra of HCO” Mol. Phys., 103, 2347-2357, 2005. R.K. Thomas Penfold, Tucker, Thomas, Adsorption of nonionic surfactant mixtures at the

hydrophilic solid-solution interface, Langmuir 21 6330-6336 (2005) Vieira, Thomas, Li, Penfold, Unusual micelle and surface adsorption behavior in

mixtures of surfactants with an ethylene oxide-propylene oxide triblock copolymer, Langmuir, 21, 4441-4451 (2005)

Vacklin, Tiberg, Fragneto, Thomas, Composition of supported model membranes

determined by neutron reflection, Langmuir, 21, 2827-2837 (2005) Vacklin, Tiberg, Fragneto, Thomas, Phospholipase A(2) hydrolysis of supported

phospholipid bilayers: A neutron reflectivity and ellipsometry study, Biochem., 44, 2811-2821 (2005)

Vacklin, Tiberg, Thomas. Formation of supported phospholipid bilayers, via co-

adsorption with beta-D-dodecyl maltoside, Biochim. Biophys. Acta Biomembranes, 1668, 17-24 (2005)

-25- Cardenas, Nylander, Thomas, DNA compaction onto hydrophobic surfaces by

different cationic surfactants, Lindman, Langmuir 21 6495-6502 (2005) Jiang, Li, Wang, Wang, Yan, Thomas, Micellization of cationic gemini surfactants

with various counterions and their interaction with DNA in aqueous solution, J. Phys. Chem. B, 108, 15385-15391 (2004)

Wang, Wang, Wang, Ye, Yan, Thomas, Properties of mixed micelles of cationic

gemini surfactants and nonionic surfactant triton X-100: Effects of the surfactant composition and the spacer length, J. Coll. Int. Sci., 286, 739-746 (2005)

Jiang, Li, Wang, Wang, Yan, Thomas, Aggregation behavior of

hexadecyltrimethylammonium surfactants with various counterions in aqueous solution, J. Coll. Int. Sci., 286, 755-760 (2005)

Penfold, Tucker, Thomas, Staples, Schuermann, Structure of mixed anionic/nonionic

surfactant micelles: Experimental observations relating to the role of headgroup electrostatic and steric effects and the effects of added electrolyte, J Phys. Chem. B, 109, 10760-10770 (2005)

Fan, Li, Yuan, Wang, Wang, Han, Yan, Li, Thomas, Comparative studies on the

micellization of sodium bis(4-phenylbutyl) sulfosuccinate and sodium bis(2-ethylhexyl) sulfosuccinate and their interaction with hydrophobically modified poly(acrylamide), Langmuir, 21, 3814-3820 (2005)

Jiang, Wang, Wang, Yan, Thomas, Microcalorimetric study on the interaction of

dissymmetric gemini surfactants with DNA, J. Coll. Int.Sci., 284, 759-764 (2005)

Li, Reeve, Wang, Thomas, Wang, Yan, Microcalorimetric study on micellization of

nonionic surfactants with a benzene ring or adamantane in their hydrophobic chains, J. Phys. Chem. B 109, 16070-16074 (2005)

Li, Li, Wang, Wang, Yan, Thomas, Odd/even effect in the chain length on the

enthalpy of micellization of gemini surfactants in aqueous solution, Languir 21 6703-6706 (2005)

Wang, Li, Wang, Wang, Ye, Yan, Zhang, Thomas, Interactions of cationic gemini

surfactants with hydrophobically modified poly(acrylamides) studied by fluorescence and microcalorimetry, J. Phys. Chem. B 109 12850-12855 (2005)

Li, Li, Wang, Wang, Yan, Thomas, Thermodynamics of micellization for partially

fluorinated cationic gemini surfactants and related single-chain surfactants in aqueous solution, J. Coll. Int. Sci. 287 333-337 (2005)

C. R. Timmel Timmel, C. R., Henbest, K. B., A study of spin chemistry in weak magnetic fields

Phil. Trans. Roy. Soc. - Series A, 362, 2573-2589 (2004) C. Vallance Karaiskou, A., Vallance, C., Papadakis, V., Vardavas, I. M. and Rakitzis, T.P.

Absolute absorption cross-section measurements of CO2 from 200 to 206 nm at 295 and 373 K. Chem. Phys. Lett. 400, 30-34, 2004.

-26- Vallance, C. Molecular photography: velocity-map imaging of chemical events. Phil.

Trans. R. Soc. Lond. A. 362, 2591-2609, 2004.

Vallance, C. Innovations in Cavity Ringdown Spectroscopy. (invited ‘perspective’ article) New J. Chem. 29, 867-874, 2005 [Front cover].

R.P. Wayne Canosa-Mas, C.E. Flugge, M.L., King, M.D. and Wayne, R.P. An experimental study

of the gas-phase reaction of the NO3 radical with α,β-unsaturated carbonyl compounds. Phys. Chem. Chem. Phys. 7, 643–650, 2005.

Bale, C.S.E., Canosa-Mas, C.E., Shallcross, D.E. and Wayne, R.P. A discharge–flow

study of the kinetics of the reactions of IO with CH3O2 and CF3O2. Phys. Chem. Chem. Phys. 7, 2164–2172, 2005.

Pfrang, C., Martin, R. S., Nalty, A., Waring, R., Canosa-Mas, C. E. and Wayne, R. P.

Gas-phase rate coefficients for the reactions of nitrate radicals with (Z)-pent-2-ene, (E)-pent-2-ene, (Z)-hex-2-ene, (E)-hex-2-ene, (Z)-hex-3-ene, (E)-hex-3-ene and (E)-3-methylpent-2-ene at room temperature. Phys. Chem. Chem. Phys. 7, 2506–2512, 2005

Note: Starting from last year, we no longer archive hard copies of each year’s

publications. Papers may be accessed and downloaded via the web, or, where this is not feasible, a paper version may be obtained either directly or through the HoD’s office.