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Number of items: 131.


Ali, A.B.; (2006) The incorporation of sulfur, oxygen and nitrogen containing organic molecules into triosmium clusters. Doctoral thesis, University of London. Green open access

Aliev, AE; Law, RV; (2006) Solid State NMR Spectroscopy. In: Webb, GA, (ed.) Nuclear Magnetic Resonance, volume 35. (pp. 234-312). The Royal Society of Chemistry

Ashraf, S.; (2006) Aerosol assisted chemical vapour deposition of tungsten and molybdenum oxide thin films. Doctoral thesis, University of London. Green open access

Austen, K.F.; (2006) Computer modelling of the structure and reactivity of carbonate minerals. Doctoral thesis, University of London. Green open access

Avent, AG; Crimmin, MR; Hill, MS; Hitchcock, PB; (2006) Reactivity of [HC{(C(Me)N(Dipp))}(2)-Ca{N(SiMe3)(2)}(THF)] (Dipp = (C6H3Pr2)-Pr-i-2,6) with C-H acids: Synthesis of heteroleptic calcium eta(5)-organometallics. J ORGANOMET CHEM , 691 (6) 1242 - 1250. 10.1016/j.jorganchem.2005.11.065.


Barnett, SA; Tocher, DA; Vickers, M; (2006) The solvates of o-acetamidobenzamide. CRYSTENGCOMM , 8 (4) 313 - 319. 10.1039/b600288a.

Beale, AM; Grandjean, D; Kornatowski, J; Glatzel, P; de Groot, FMF; Weckhuysen, BM; (2006) Unusual Coordination Behavior of Cr 3+ in Microporous Aluminophosphates. The Journal of Physical Chemistry B , 110 (2) pp. 716-722. 10.1021/jp0531006.

Beale, AM; van der Eerden, AMJ; Grandjean, D; Petukhov, AV; Smith, AD; Weckhuysen, BM; (2006) Monitoring the coordination of aluminium during microporous oxide crystallisation by in situ soft X-ray absorption spectroscopy. Chemical Communications (42) p. 4410. 10.1039/b610080e.

Binions, R.; (2006) Chemical vapour deposition of metal oxides and phosphides. Doctoral thesis, University of London. Green open access

Blanchard, M; Wright, K; Catlow, CRA; (2006) Arsenic incorporation in FeS2 pyrite. Presented at: 16th Annual V M Goldschmidt Conference, Melbourne, AUSTRALIA.

Bonville, P; Dupuis, V; Vincent, E; Lippens, PE; Wills, AS; (2006) <sup>57</sup>Fe Mossbauer spectra and magnetic data in the kagome antiferromagnet H3O-jarosite. Hyperfine Interactions , 168 1085-.

Boscher, N.D.; (2006) Atmospheric pressure chemical vapour deposition of transition metal selenide thin films. Doctoral thesis, University of London. Green open access

Bridges, CA; Hansen, T; Wills, AS; Luke, GM; Greedan, JE; (2006) Frustrated magnetism and the effects of titanium substitution in the mixed-valence oxide BaV10-xTixO15. PHYS REV B , 74 (2) , Article 024426. 10.1103/PhysRevB.74.024426.

Burnside, P; Price, SD; (2006) Electron transfer and bond-forming reactions following collisions of SF2+ with Ar. International Journal of Mass Spectrometry , 249-25 pp. 279-288. 10.1016/j.ijms.2005.12.015.


C L Pang, AS; H Onishi, QC; Thornton, G; (2006) Non-contact atomic force microscopy imaging of water dissociation products on TiO2(110). Physical Review B , 74 (7) 073411-. 10.1103/PhysRevB.74.073411.

Cardell, D; Hogarth, G; Faulkner, S; (2006) A dithiocarbamate-stabilized copper(I) cube. INORG CHIM ACTA , 359 (4) 1321 - 1324. 10.1016/j.ica.2005.08.034.

Carmalt, CJ; Peters, ES; King, SJ; Mileham, JD; Tocher, DA; (2006) Moelcular Desing of Precursors for the CVD of Group 13 Chalcogenides. ACS symposium Series 917 Modern Aspects of Main Group Chemistry, Ed. Lattman, E., Kemp,R.A. , 917 pp. 376-389.

Carroll, R.J.; (2006) N-heterocyclic carbenes and their application as ligands for transition metal mediated synthesis. Doctoral thesis, University of London. Green open access

Catlow, R; Woodley, SM; (2006) High performance computing in materials chemistry. Journal of Materials Chemistry , 16 (20) p. 1883. 10.1039/b605959g.

Cavigliasso, G.; Kaltsoyannis, N.; (2006) On the paucity of molecular actinide complexes with unsupported metal-metal bonds: a comparative investigation of the electronic structure and metal-metal bonding in U2X6 (X = Cl, F, OH, NH2, CH3) complexes and d-Block analogues. Inorganic Chemistry , 45 (17) pp. 6828-6839. 10.1021/ic060777e.

Chalise, PR; Perni, S; Shama, G; Novac, BM; Smith, IR; Kong, MG; (2006) Lethality mechanisms in Escherichia coli induced by intense sub-microsecond electrical pulses. APPL PHYS LETT , 89 (15) , Article 153902. 10.1063/1.2361271.

Chaplin, T; D, C; R, J; H, M; A, P; S, ; (2006) Raman spectroscopic analysis of selected astronomical and cartographic folios from the early 13th century Islamic <i>'Book of Curiosities of the Sciences and Marvels for the Eyes'.</i>. Journal of Raman Spectroscopy , 37 (8) pp. 865-877. 10.1002/jrs.1536.

Chen, B; Evans, JRG; (2006) Elastic moduli of clay platelets. Scripta Materialia , 54 (9) pp. 1581-1585. 10.1016/j.scriptamat.2006.01.018.

Chen, B; Evans, JRG; (2006) Nominal and effective volume fractions in polymer-clay nanocomposites. Macromolecules , 39 pp. 1790-1796. 10.1021/ma0522460.

Chen, B; Evans, JRG; (2006) Poly(epsilon-caprolactone)-clay nanocomposites: Structure and mechanical properties. Macromolecules , 39 (2) pp. 747-754. 10.1021/ma052154a.

Chen, B; Liu, S; Evans, JRG; (2006) Novel polymeric thermal actuators based on polymer-clay nanocomposites. Presented at: Chinese Polymer Symposium, Sichuan, P.R.China (Chinese Chem. Soc.; Chinese Mech. Eng. Soc.; Chinese Mater. Res. Soc.)October, 2006..

Coreno, M.; de Simone, M.; Green, J.C.; Kaltsoyannis, N.; Narband, N.; Sella, A.; (2006) Photoelectron spectroscopy of Ce(η-C5H5)3 – Accessing two ion states on 4f ionization. Chemical Physics Letters , 432 (1-3) pp. 17-21. 10.1016/j.cplett.2006.10.029.

Creighan, SC; Perry, JSA; Price, SD; (2006) The rovibrational distribution of H<sub>2</sub> and HD formed on a graphite surface at 15-50 K. The Journal of Chemical Physics , 124 114701-. 10.1063/1.2174878.


DUNNILL, C; (2006) Single-Step Synthesis and Surface-Assisted Growth of Superconducting TaS2 Nanowires. Angewandte Chemie , 118 (42) pp. 7218-7221. 10.1002/ange.200602614.

Deeming, AJ; Forth, C; Hogarth, G; (2006) Synthesis of cis-[Ru(CO)<sub>2</sub>(S<sub>2</sub>X)<sub>2</sub>][X=CNMe<sub>2</sub>, COEt, PPh<sub>2</sub>, P(OEt)<sub>2</sub>] and molecular structure of [Ru(CO){?<sup>2</sup>-S<sub>2</sub>P(OEt)<sub>2</sub>}{?,?<sup>1</sup>,?<sup>2</sup>-S<sub>2</sub>P. Transition Metal Chemistry , 31 pp. 42-45.

Delgado-Buscalioni, R; Coveney, PV; (2006) Structure of a tethered polymer under flow using molecular dynamics and hybrid molecular-continuum simulations. Presented at: 13th International Conference on Discrete Simulation of Fluid Dyanmics, Cambridge, MA.

Diorazio, L.J.; Motherwell, W.B.; Sheppard, T.D.; Waller, R.W.; (2006) Observations on the reaction of N-alkyloxazolidines, isocyanides and carboxylic acids: a novel three-component reaction leading to N-acyloxyethylamino acid amides. Synlett , 2006 (14) pp. 2281-2283. 10.1055/s-2006-950413.

Diorazio, LJ; Motherwell, WB; Sheppard, TD; Waller, RW; (2006) Observations on the reaction of N-alkyloxazolidines, isocyanides and carboxylic acids: A novel three-component reaction leading to N-acyloxyethylamino acid amides. SYNLETT (14) 2281 - 2283. 10.1055/s-2006-950413.

Dove, MT; White, TOH; Walker, AM; Bruin, RP; Austen, KF; Artacho, E; Sullivan, LA; (2006) Computational grids for mid-sized collaborative projects: The eMinerals experience. In:


Free, P.F.; (2006) The role of cathepsin E in the antigen processing and presentation pathway. Doctoral thesis, University of London. Green open access


Ganellin, CR; (2006) Educating Chemists for Medicinal Chemistry. Medicinal Chemistry in Europe pp. 21-29.

Ganellin, CR; (2006) Development of Anti-Ulcer H<sub>2</sub>-Receptor Histamine Antagonists. In: Fischer, J and Ganellin, CR, (eds.) Analogue-based Drug Discovery. (pp. 71-80). WILEY-VCH

Grau-Crespo, R; Moreira, IDR; Illas, F; de Leeuw, NH; Catlow, CRA; (2006) The effect of cation coordination on the properties of oxygen vacancies in FeSbO4. J MATER CHEM , 16 (20) 1943 - 1949. 10.1039/b518219k.

Greenwell, HC; Bowden, AA; Chen, BQ; Boulet, P; Evans, JRG; Coveney, PV; Whiting, A; (2006) Intercalation and in situ polymerization of poly(alkylene oxide) derivatives within M+-montmorillonite (M = Li, Na, K). J MATER CHEM , 16 (11) 1082 - 1094. 10.1039/b505217c.

Guo, ZX; Shang, CX; Song, Y; (2006) Mechanochemical synthesis and first-principles simulations of Mg-based hydrogen storage materials. TMS Annual Meeting , 2006 321-.


Hailes, HC; Smith, MEB; Smithies, K; Dalby, PA; Ward, JM; Woodley, JM; (2006) Chemoenzymatic synthesis of amniodiols: Engineering and directed evolution of biocatalytic pathways. In: (Proceedings) Catalysis and Biocatalysis in Green Chemistry Conference. : Cambridge.

Hailes, HC; Smith, MEB; Smithies, K; Hibbert, EG; Kaulmann, U; Senussi, TO; Costelloe, S; (2006) Ketodiol and aminodiol synthesis. In: (Proceedings) Biocatalysis Gordon Research Conference. : Smithfield, LI, USA.

Hailes, HC; Woodley, JM; (2006) Biocatalytic reaction development for synthetic chemistry. Chemistry Today , 24 pp. 3-4.

Hale, KJ; Frigerio, M; Manaviazar, S; Hummersone, MG; Fillingham, I; Barsukov, I; Damblon, C; (2006) Synthesis of a Simplified Bryostatin C-Ring Analogue That Binds to the CRD2 of Human PKC-alpha and Construction of a Novel BC-Analogue by an Unusual Julia Olefination Process. ORGANIC LETTERS , 5 (4) pp. 499-502.

Hamad, S; Catlow, CRA; (2006) Computational study of the relative stabilities of ZnS clusters, for sizes between 1 and 4 nm. In: (Proceedings) Summer School on New Advances in Crystal Growth and Nucleation of Complex Materials. (pp. pp. 2-8). ELSEVIER SCIENCE BV

Hamad, S.; Moon, C.; Catlow, C.R.A.; Hulme, A.T.; Price, S.L.; (2006) Kinetic insights into the role of the solvent in the polymorphism of 5-Fluorouracil from molecular dynamics simulations. The Journal of Physical Chemistry B , 110 (7) pp. 3323-3329. 10.1021/jp055982e.

Hamilton, TD; Bučar, DK; Atkinson, MBJ; Papaefstathiou, GS; MacGillivray, LR; (2006) 1D and 2D metal-organic frameworks functionalized with free pyridyl groups. Journal of Molecular Structure , 796 (1-3) pp. 58-62. 10.1016/j.molstruc.2006.03.099.

Hancock, RD; Bartolotti, LJ; Kaltsoyannis, N; (2006) Density functional theory-based prediction of the aqueous phase chemistry of Roentgenium(I), the ‘softest’ metal ion. Inorganic Chemistry , 45 pp. 10780-10785. 10.1021/ic061282s.

Hart, SL; Tagalakis, A; Writer, MJ; Devaney, J; Hailes, HC; Tabor, AB; Wong, JB; (2006) Development of Lipid/Peptide (Lip/Tide) Vectors for Respiratory Gene Transfer. MOLECULAR THERAPY , 13 S269-S270.

Hill, AF; Tocher, DA; White, AJP; Williams, DJ; Wilton-Ely, JDET; (2006) Erratum: Thiocarbamoyl complexes of rutheniutn (II), rhodium(UI), and iridium(III) (Organometallics (2005) 24 (5342-5355)). Organometallics , 25 (8) 2108-. 10.1021/om060182r.

Hill, MS; Casely, IC; Crimmin, MR; Heath, A; (2006) INOR 1061-Group 2 elements in molecular catalysis. ABSTR PAP AM CHEM S , 232 ? - ?.

Hogarth, G; (2006) Dinuclear Iron Compounds with Iron-Iron Bonds. In: Crabtree, RHM and D, MP, (eds.) Comprehensive Organometallic Chemistry III. (pp. 221-258).

Hogarth, G; Faulkner, S; (2006) Cyclopentadienyl ruthenium(II) dithiocarbamate complexes: Crystal structures of [CpRu(PPh<sub>3</sub>)(S<sub>2</sub>CNPr<sub>2</sub>)] and [CpRu(PPh<sub>3</sub>)(S<sub>2</sub>CNMeBu)]. Inorganica Chimica Acta , 359 pp. 1018-1022.

Hogarth, G; Richards, I; (2006) Molecular Structure of tetranuclear [{Mo<sub>2</sub>O(S<sub>2</sub>CNEt<sub>2</sub>)(η<sup>1</sup>-O<sub>2</sub>CCF<sub>3</sub>)(μ-N-o-tol)<sub>2</sub>}<sub>2</sub>(μ-O)(μ-O<sub>2</sub>CCF<sub>3</sub>)<sub>2</sub>] formed upon addition. Inorganica Chimica Acta , 359 pp. 1335-1338.

Holt, KB; (2006) Clarke Oxygen Ultramicroelectrode. In: Handbook of Electrochemistry. (243 - 249).

Horvath-Bordon, E; Riedel, R; Zerr, A; McMillan, PF; Auffermann, G; Prots, Y; Bronger, W; (2006) High-pressure chemistry of nitride-based materials. Chemical Society Reviews , 35 (10) pp. 987-1014. 10.1039/b517778m.

Häller, J; Kaltsoyannis, N; (2006) The effect of solvent modeling of the geometry and vibrations of UO<sub>2</sub>(H<sub>2</sub>O)<sub>5</sub><sup>2+</sup>. In: Recent advances in Actinide Science. (pp. 261-263). RSC Publishing


Ingram, KIM; Kaltsoyannis, N; (2006) The performance of time-dependent density functional theory in the simulation of the electronic spectra of molecular uranium complexes. In: Recent advances in Actinide Science. (pp. 258-260). RSC Publishing

Ishaq, S.; (2006) New substrates for Pauson-Khand reaction. Doctoral thesis, University of London. Green open access


Jahn, S; Madden, PA; Wilson, M; (2006) Transferable interaction model for AI<sub>2</sub>O<sub>3</sub>. Physical Review B , 74 24112-1-24112-9.

Jones, J; Robinson, PD; Cook, RJ; Odell, E; Thompson, I; Yang, HY; Yang, S; (2006) Ceramic lattices for bone repair. Presented at: 84th General Session of the International Association for Dental Research (IADR), Brisbane, June/July, 2006..

Jordan, E.; Bell, R.G.; Wilmer, D.; Koller, H.; (2006) Anion-promoted cation motion and conduction in zeolites. Journal of the American Chemical Society , 128 (2) pp. 558-567. 10.1021/ja0551887.


Kabir, SE; Saha, MS; Tocher, DA; Hossain, GMG; Rosenberg, E; (2006) Triosmium clusters containing bridging dppm and EPh (E+S, Te) ligands: X-ray structures of [(μ-H)Os<sub>3</sub>(CO)<sub>7</sub>(μ-SPh){μ<sub>3</sub>-η<sup>4</sup>-Ph<sub>2</sub>PCHP(Ph)C<sub>6</sub>H<sub>4</sub>}], [Os<sub>3</sub>(CO)<. Journal of Organometallic Chemistry , 691 pp. 97-104.

Kaltsoyannis, N; Hay, PJ; Li, J; Blaudeau, JPB; B, E; (2006) Theoretical studies of the electronic structure of compounds of the actinide elements. In: Morss, LR and Edelstein, N and Fuger, J, (eds.) The Chemistry of the Actinide and Transactinide Elements. (pp. 1893-2012). Springer

Kellici, S; Rehman, I; Darr, J; (2006) Controlled growth of titania nanospheres in supercritical carbon dioxide using a novel surfactant stabilised precursor. 159 - 161.

Kervinen, K; Bruijnincx, PCA; Beale, AM; Mesu, JG; van Koten, G; Klein Gebbink, RJM; Weckhuysen, BM; (2006) Zeolite Framework Stabilized Copper Complex Inspired by the 2-His-1-carboxylate Facial Triad Motif Yielding Oxidation Catalysts. Journal of the American Chemical Society , 128 (10) pp. 3208-3217. 10.1021/ja0567992.

Krzhizhanovskaya, VV; Korkhov, VV; Tirado-Ramos, A; Groen, DJ; Shoshmina, IV; Valuev, IA; Morozov, IV; (2006) Computational engineering on the grid: Crafting a distributed virtual reactor. In:


Lambert, N; Kaltsoyannis, N; Price, SD; Zabka, J; Herman, Z; (2006) Bond-Forming Reactions of Dications with Molecules: A Computational and Experimental Study of the Mechanisms for the Formation of HCF<sub>2</sub><sup>+</sup> from CF3<sup>2+</sup> and H<sub>2</sub>. The Journal of Physical Chemistry A , 110 pp. 2898-2905.

Lewis, T.C.; (2006) Investigating polymorphic behaviour of organic molecules using theoretical and experimental techniques. Doctoral thesis, University of London. Green open access

Litvinenko, KL; Murdin, BN; Allam, J; Pidgeon, CR; Bird, M; Morris, K; Branford, W; (2006) Spin relaxation in n-InSb/AlInSb quantum wells. New Journal of Physics , 8 49-. Gold open access

Lu, X; Yang, S; Chen, L; Evans, JRG; (2006) Dry powder microfeeding system for solid freeform fabrication. In: (pp. pp. 636-643).

Lu, X; Yang, S; Evans, JRG; (2006) Studies on ultrasonic microfeeding of fine powders. Journal of Applied Physics D: Applied Physics , 39 pp. 2444-2453. 10.1088/0022-3727/39/11/020.


MacManus-Driscoll, JL; Sharma, A; Bugoslavsky, Y; Branford, W; Cohen, LF; Wei, M; (2006) Reversible low-field magnetoresistance in Sr2Fe2-xMoxO6-delta by oxygen cycling and the role of excess Mo (x > 1) in grain-boundary regions. Advanced Materials , 18 (7) 900-.

Marson, CM; Edaan, E; Morrell, JM; Coles, SJ; Hursthouse, MB; Davies, DT; (2006) ORGN 309-Catalytic asymmetric protocols for the enantioselective synthesis of 3(2H)-furanones. In: ABSTR PAP AM CHEM S. (pp. ? - ?). AMER CHEMICAL SOC

Marson, CM; Mahadevan, T; Dines, J; Sengmany, S; Morrell, JM; Alao, JP; Joel, SP; (2006) Stereodefined and Structure-Activity Relationships of Aryloxyalkanoic acid Hydroxyamides as Potent Inhibitors of Histone Deacetylase. BIOORG MED CHEM LETT , 16

Marson, CM; Sengmany, S; Middleton, B; Dines, J; Thomas, NSB; (2006) MEDI 148-Synthesis and evaluation of cyclopeptide inhibitors of histone deacetylase. In: ABSTR PAP AM CHEM S. (pp. ? - ?). AMER CHEMICAL SOC

Matxain, JM; Eriksson, LA; Mercero, JM; Ugalde, JM; Spano, E; Hamad, S; Catlow, CRA; (2006) Electronic excitation energies of ZniSi nanoparticles. NANOTECHNOLOGY , 17 (16) pp. 4100-4105. 10.1088/0957-4484/17/16/018.

McMillan, PF; (2006) A glass of carbon dioxide. Nature , 441 (7095) 823-. 10.1038/441823a.

Mckay, A; Ruotolo, BT; Ilag, LL; Robinson, CV; (2006) Mass measurements of increased accuracy resolve heterogeneous populations of intact ribosomes. Journal of the American Chemical Society , 128 (35) pp. 11433-11442. 10.1021/ja061468q.

Mesu, JG; Beale, AM; de Groot, FMF; Weckhuysen, BM; (2006) Probing the Influence of X-rays on Aqueous Copper Solutions Using Time-Resolved in Situ Combined Video/X-ray Absorption Near-Edge/Ultraviolet−Visible Spectroscopy. The Journal of Physical Chemistry B , 110 (35) pp. 17671-17677. 10.1021/jp062618m.

Mesu, JG; Visser, T; Beale, AM; Soulimani, F; Weckhuysen, BM; (2006) Host–Guest Chemistry of Copper(II)–Histidine Complexes Encaged in Zeolite Y. Chemistry - A European Journal , 12 (27) pp. 7167-7177. 10.1002/chem.200600087.

Mesu, JG; Visser, T; Soulimani, F; van Faassen, EE; de Peinder, P; Beale, AM; Weckhuysen, BM; (2006) New Insights into the Coordination Chemistry and Molecular Structure of Copper(II) Histidine Complexes in Aqueous Solutions. Inorganic Chemistry , 45 (5) pp. 1960-1971. 10.1021/ic051305n.

Mohebi, MM; Yang, S; Evans, JRG; (2006) Computer generation of metal components by simultaneous deposition of mould, cores and part. In: (pp. pp. 490-501).

Mole, RA; Stride, JA; Wills, AS; Wood, PT; (2006) Static and dynamic properties of Mn-2(OH)(2)(C4O4). PHYSICA B-CONDENSED MATTER , 385 435 - 437. 10.1016/j.physb.2006.05.144.


Palin, EJ; Grasa, GA; Catlow, CRA; (2006) A molecular mechanics investigation of the structures and energetics of two classes of Ru(II) complexes with applications in homogeneous catalysis. MOL SIMULAT , 32 (10-11) pp. 901-929. 10.1080/08927020600982491.

Pang, CL; Bikondoa, O; Humphrey, DS; Chen, Q; Onishi, H; Thornton, G; (2006) Tailored TiO<sub>2</sub>(110) surfaces and their reactivity. Nanotechnology , 17 (21) pp. 5397-5405.

Parsons, ME; Ganellin, CR; (2006) Histamine and its receptors. British Journal of Pharmacology , 147 S127-S135.

Pichler, S; Muehlbacher, I; Sassmannshausen, J; Stelzer, F; (2006) POLY 539-Organic and polymeric silicone based material with switchable components for photorefractive reactions and applications. ABSTR PAP AM CHEM S , 232 ? - ?.

Powell, HS; (2006) Recycling Junkspace: finding space for ‘Playtime' in the city. The Journal of Architecture , 10 (2) pp. 201-221.

Power, EC; Ganellin, CR; Benton, CH; (2006) Partial structures of ketoconazole as modulators of the large conductance calcium-activated potassium channel (BK<sub>Ca</sub>). Bioorganic and Medicinal Chemistry Letters , 16 pp. 887-890.

Price, SL; Hamad, S; Torrisi, A; Karamertzanis, PG; Leslie, M; Catlow, CRA; (2006) Applications of DL_POLY and DL_MULTI to organic molecular crystals. MOL SIMULAT , 32 (12-13) 985 - 997. 10.1080/08927020600880810.


Raugei, S; Gervasio, FL; Carloni, P; (2006) DFT modeling of biological systems. Physica Status Solidi (B) Basic Research , 243 (11) pp. 2500-2515. 10.1002/pssb.200642096.

Roberts, L; Blanshard, LJ; van Dam, KK; Price, SL; Price, LS; Brown, I; (2006) Providing an Effective Data Infrastructure for the Simulation of Complex Materials. Presented at: Fifth All Hands e-Science Meeting.


Sadiq, SK; Zasada, SJ; Coveney, PV; (2006) Grid assisted ensemble molecular dynamics simulations of HIV-1 proteases reveal novel conformations of the inhibitor saquinavir. In: Berthold, MR and Glen, R and Fischer, I, (eds.) COMPUTATIONAL LIFE SCIENCES II, PROCEEDINGS. (pp. 150 - 161). SPRINGER-VERLAG BERLIN

Sarantaridis, D; Atkinson, A; (2006) Mechanical Modelling of Redox Cycling Damage in Solid Oxide Fuel Cells. Presented at: 7th European SOFC Forum, Lucerne, Switzerland.

Sayle, TXT; Catlow, CRA; Maphanga, RR; Ngoepe, PE; Sayle, DC; (2006) Evolving microstructure in MnO2 using amorphisation and recrystallisation. Presented at: Summer School on New Advances in Crystal Growth and Nucleation of Complex Materials, Barga, ITALY.

Schiller, UD; (2006) Lattice Boltzmann D3Q19 implementation in ESPResSo. [Software]. The ESPResSo Team: Germany.

Sella, A; Brennan, JG; (2006) Scandium, Yttrium, and the Lanthanides. In: Specialist Periodical Reports: Organometallic Chemistry. (33 - 80). Royal Society of Chemistry

Sharma, BK; Wilson, M; (2006) Intermediate-Range Order in Molten Network-forming Systems. Physical Review B , 73 060201-.

Shevlin, SA; Guo, ZX; (2006) Transition metal-doping enhanced hydrogen storage in BN systems. Applied Physics Letters , 89 153104-. 10.1103/PhysRevB.76.024104.

Shevlin, SA; Guo, ZX; (2006) Transition-metal-doping-enhanced hydrogen storage in boron nitride systems. APPL PHYS LETT , 89 (15) , Article 153104. 10.1063/1.2360232.

Smiljanic, E.; (2006) Some studies of artificial enzyme systems. Doctoral thesis, University of London. Green open access

Smith, MEB; Smithies, K; Hibbert, EG; Kaulmann, U; Senussi, T; Costelloe, S; Hailes, HC; (2006) Biocatalytic and organocatalytic approaches to ketodiols and aminodiols. In: (Proceedings) IUPAC International Conference of Biodiversity and Natural Products. : Kyoto, Japan.

Smithies, K; Kaulmann, U; Smith, MEB; Ward, JM; Woodley, JM; Hailes, HC; (2006) Combining organocatalysis and enzyme catalysis: Carbon-carbon bon formation followed by amination. Presented at: International symposium on Organocatalysis in Organic Synthesis.

Solanki, D.; (2006) Cyanide and dithiocarbamate complexes as potential catalysts for ring-opening polymerisation of epoxides. Doctoral thesis, University of London. Green open access

Song, Y; Guo, ZX; (2006) Electronic structure, stability and bonding of the Li-N-H hydrogen storage system. Physical Review B , 74 195120-. 10.1103/PhysRevB.74.195120.

Song, Y; Guo, ZX; (2006) Metastable MgH2 phase predicted by first principles calculations. Applied Physics Letters , 89 (11) 10.1063/1.2349294.


Thirunamachandran, T; (2006) Electromagnetic fields of a Rontgen current source. Journal of Physics B: Atomic, Molecular and Optical Physics , 39 pp. 725-731.

Thornton, G; (2006) PHYS 24-Molecular interactions with single atom defects on TiO2(110): Comparing experiment with theoretical models. ABSTR PAP AM CHEM S , 232 ? - ?.

Tinnemans, SJ; Mesu, JG; Kervinen, K; Visser, T; Nijhuis, TA; Beale, AM; Keller, DE; (2006) Combining operando techniques in one spectroscopic-reaction cell: New opportunities for elucidating the active site and related reaction mechanism in catalysis. Catalysis Today , 113 (1-2) pp. 3-15. 10.1016/j.cattod.2005.11.076.

Tsotinis, A; Vlachou, M; Papahatjis, DP; Calogeropoulou, T; Nikas, SP; Garratt, PJ; Piccio, VC-D; (2006) Mapping the melatonin receptor. 7. Subtype selective ligands based on beta-substituted N-acyl-5-methoxytryptamines and beta-substituted N-acyl-5-methoxy-1-methyltryptamines. Journal of Medicinal Chemistry , 49 (12) pp. 3509-3519.


Wang, J; Evans, JRG; (2006) Segregation in multi-component ceramic colloids during drying of droplets. Physical Review E , 73 021501-. 10.1103/PhysRevE.73.021501.

Wilden, J; (2006) Inhibition of dimethylarginine dimethylaminohydrolase (DDAH) and arginine deiminase (ADI) by pentafluorophenyl (PFP) sulfonates. Chemical Communications (44) pp. 5563-5565.

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