Department of Chemistry

Materials Publications (2004)


Selection rules for helicate ligand component self-assembly: steric, pH, charge, and solvent effects.
Nitschke JR, Schultz D, Bernardinelli G, Gérard D
J Am Chem Soc, 2004, 50, 16538-16543. DOI: 10.1021/ja046001z


Lowest-energy structures of (C-60)(n)X (X=Li+,Na+,K+,Cl-) and (C-60)(n)YCl (Y=Li,Na,K) clusters for n<= 13
Hernandez-Rojas J, Breton J, Llorente JMG, Wales DJ
J CHEM PHYS, 2004, 24, 12315-12322. DOI: 10.1063/1.1819894


Preparation of enantiopure butane-2,3-diacetals of glycolic acid and alkylation reactions leading to alpha-hydroxyacid and amide derivatives.
Ley SV, Diez E, Dixon DJ, Guy RT, Michel P, Nattrass GL, Sheppard TD
Org Biomol Chem, 2004, 24, 3608-3617. DOI: 10.1039/b412788a


Speed-up of Monte Carlo simulations by sampling of rejected states.
Frenkel D
Proc Natl Acad Sci U S A, 2004, 51, 17571-17575. DOI: 10.1073/pnas.0407950101


Controllable donor-acceptor neutral [2]rotaxanes
Iijima T, Vignon SA, Tseng HR, Jarrosson T, Sanders JKM, Marchioni F, Venturi M, Apostoli E, Balzani V, Stoddart JF
CHEM-EUR J, 2004, 24, 6375-6392. DOI: 10.1002/chem.200400651


Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions.
Bernasconi L, Blumberger J, Sprik M, Vuilleumier R
J Chem Phys, 2004, 23, 11885-11899. DOI: 10.1063/1.1818676


Synthesis and structure determination of a new organically templated scandium fluorophosphate framework and its indium analogue
Park HS, Bull I, Peng LM, Victor GYJ, Grey CP, Parise JB
CHEM MATER, 2004, 25, 5350-5356. DOI: 10.1021/cm048764r


The hydrophobic effect as a driving force in the self-assembly of a [2 x 2] copper(I) grid.
Nitschke JR, Hutin M, Bernardinelli G
Angew Chem Int Ed Engl, 2004, 48, 6724-6727. DOI: 10.1002/anie.200461308


Nickel formate route to the growth of carbon nanotubes
Geng J, Li HW, Golovko VB, Shephard DS, Jefferson DA, Johnson BFG, Hofmann S, Kleinsorge B, Robertson J, Ducati C
J PHYS CHEM B, 2004, 48, 18446-18450. DOI: 10.1021/jp047898p


Ternary half-metallics and related binary compounds: Stoichiometry, surface states, and spin
Jenkins SJ
PHYS REV B, 2004-12, 24, -. DOI: 10.1103/PhysRevB.70.245401


Vertical transport and degradation of polycyclic aromatic hydrocarbons in an Alpine Valley
Kalberer M, Henne S, Prevot ASH, Steinbacher M
ATMOS ENVIRON, 2004-12, 37, 6447-6456. DOI: 10.1016/j.atmosenv.2004.06.021


Biosynthesis of pantothenate.
Webb ME, Smith AG, Abell C
Nat Prod Rep, 2004-12, 6, 695-721. DOI: 10.1039/b316419p


Effect of salt bridges on the energy landscape of a model protein.
Wales DJ, Dewsbury PE
J Chem Phys, 2004, 20, 10284-10290. DOI: 10.1063/1.1810471


Selection of a pentameric host in the host-guest complexes [[[[P(mu-NtBu)]2(mu-NH)]5].I]-[Li(thf)4]+ and [[[P(mu-NtBu)]2(mu-NH)]5].HBr.THF.
García F, Goodman JM, Kowenicki RA, Kuzu I, McPartlin M, Silva MA, Riera L, Woods AD, Wright DS
Chemistry, 2004, 23, 6066-6072. DOI: 10.1002/chem.200400320


Three, four and five interacting electrons in a spherical box: an exact diagonalization study extended
Thompson DC, Alavi A
J PHYS-CONDENS MAT, 2004, 45, 7979-7994. DOI: 10.1088/0953-8984/16/45/020


A molecular dynamics simulation of the melting points and glass transition temperatures of myo- and neo-inositol.
Watt SW, Chisholm JA, Jones W, Motherwell S
J Chem Phys, 2004, 19, 9565-9573. DOI: 10.1063/1.1806792


Identification of organic acids in secondary organic aerosol and the corresponding gas phase from chamber experiments.
Fisseha R, Dommen J, Sax M, Paulsen D, Kalberer M, Maurer R, Höfler F, Weingartner E, Baltensperger U
Anal Chem, 2004, 22, 6535-6540. DOI: 10.1021/ac048975f


Positional disorder in lattices: a model for the structural order responsible for the first sharp diffraction peak in glasses
Christie JK, Thraskin SN, Elliott SR
JOURNAL OF PHYSICS-CONDENSED MATTER, 2004, 44, S5109-S5120. DOI: 10.1088/0953-8984/16/44/009


Cyclohexene oxidation by Fe-, Co-, and Mn-metalloporphyrins supported on aluminated mesoporous silica
Serwicka EM, Poltowicza J, Bahranowski KT, Olejniczak Z, Jones W
APPL CATAL A-GEN, 2004, 01-Feb, 9-14. DOI: 10.1016/j.apcata.2004.07.005


The structural characteristics of organozinc complexes incorporating N,N'-bidentate ligands.
Birch SJ, Boss SR, Cole SC, Coles MP, Haigh R, Hitchcock PB, Wheatley AE
Dalton Trans, 2004, 21, 3568-3574. DOI: 10.1039/b410945g


Syntheses, structures and magnetic properties of Mn(II) dimers [CpMn(micro-X)]2(Cp = C5H5; X = RNH, R1R2N, C[triple bond]CR).
Alvarez CS, Boss SR, Burley JC, Humphry SM, Layfield RA, Kowenicki RA, McPartlin M, Rawson JM, Wheatley AE, Wood PT, Wright DS
Dalton Trans, 2004, 21, 3481-3487. DOI: 10.1039/B409135C


Direct conversion of iron stearate into magnetic Fe and Fe3C nanocrystals encapsulated in polyhedral graphite cages.
Geng J, Jefferson DA, Johnson BF
Chem Commun (Camb), 2004, 21, 2442-2443. DOI: 10.1039/b406227b


Supramolecular synthon competition in organic sulfonates: A CSD survey
Haynes DA, Chisholm JA, Jones W, Motherwell WDS
CRYSTENGCOMM, 2004, -. DOI: 10.1039/b413797c


Cation and spin ordering in the n=1 Ruddlesden-Popper phase La2Sr2LiRuO8
Rodgers JA, Battle PD, Dupre N, Grey CP, Sloan J
CHEM MATER, 2004, 22, 4257-4266. DOI: 10.1021/cm049053w


2-(p-nitrophenoxy)tetrahydropyran
Chopra R, Shan N, Motherwell WDS, Jones W
ACTA CRYSTALLOGR E, 2004-11, O1923-O1924. DOI: 10.1107/S1600536804023748


Determination of the surface roughness and refractive index of amorphous As40S60 films deposited by spin coating
Gonzalez-Leal JM, Prieto-Alcon R, Stuchlik M, Vlcek M, Elliott SR, Marquez E
OPT MATER, 2004-11, 2, 147-154. DOI: 10.1016/j.optmat.2004.02.021


Assessment of lattice energy minimization for the prediction of molecular organic crystal structures
Day GM, Chisholm J, Shan N, Motherwell WDS, Jones W
CRYST GROWTH DES, 2004-11, 6, 1327-1340. DOI: 10.1021/cg0498148


Tuning of redox potentials for the design of ruthenium anticancer drugs -- an electrochemical study of [trans-RuCl(4)L(DMSO)](-) and [trans-RuCl(4)L(2)](-) complexes, where L = imidazole, 1,2,4-triazole, indazole.
Reisner E, Arion VB, Guedes da Silva MF, Lichtenecker R, Eichinger A, Keppler BK, Kukushkin VY, Pombeiro AJ
Inorg Chem, 2004, 22, 7083-7093. DOI: 10.1021/ic049479c


Designing specificity of protein-substrate interactions.
Coluzza I, Frenkel D
Phys Rev E Stat Nonlin Soft Matter Phys, 2004-11, 5 Pt 1, 51917-.


Comparison of the O-17 NMR spectra of zeolites LTA and LSX
Readman JE, Grey CP, Ziliox M, Bull LM, Samoson A
SOLID STATE NUCL MAG, 2004-11, 03-Apr, 153-159. DOI: 10.1016/j.ssnmr.2004.03.004


Simulating colloids with Baxter's adhesive hard sphere model
Miller MA, Frenkel D
JOURNAL OF PHYSICS-CONDENSED MATTER, 2004, 42, S4901-S4912. DOI: 10.1088/0953-8984/16/42/008


Multiple areas of magnetic bistability in the toplogical ferrimagnet [Co-3(NC5H3(CO2)(2)-2,5)(2)(mu(3)-OH)(2)(OH2)(2)]
Humphrey SM, Wood PT
J AM CHEM SOC, 2004, 41, 13236-13237. DOI: 10.1021/ja0463511


The crystal structure of an unstable polymorph of beta-D-allose
Bonnet PA, van de Streek J, Trask AV, Motherwell WDS, Jones W
CRYSTENGCOMM, 2004, 535-539. DOI: 10.1039/b412962h


Influence of the foundation layer on the layer-by-layer assembly of poly-L-lysine and poly(styrenesulfonate) and its usage in the fabrication of 3D microscale features
Zhou DJ, Bruckbauer A, Batchelor M, Kang DJ, Abell C, Klenerman D
LANGMUIR, 2004, 21, 9089-9094. DOI: 10.1021/la048619s


Influence of the foundation layer on the layer-by-layer assembly of poly-L-lysine and poly(styrenesulfonate) and its usage in the fabrication of 3D microscale features.
Zhou D, Bruckbauer A, Batchelor M, Kang DJ, Abell C, Klenerman D
Langmuir, 2004, 21, 9089-9094. DOI: 10.1021/la048619s


Role of nanostructured dual-oxide supports in enhanced catalytic activity: theory of CO oxidation over Au/IrO2/TiO2.
Liu ZP, Jenkins SJ, King DA
Phys Rev Lett, 2004, 15, 156102-.


Analysis of cooperativity and localization for atomic rearrangements.
Trygubenko SA, Wales DJ
J Chem Phys, 2004, 14, 6689-6697. DOI: 10.1063/1.1794653


Measuring Bronsted acid densites in zeolite HY with diphosphine molecules and solid state NMR spectroscopy
Peng LM, Chupas PJ, Grey CP
J AM CHEM SOC, 2004, 39, 12254-12255. DOI: 10.1021/ja0467519


Structural characteristics of positionally disordered lattices: Relation to the first sharp diffraction peak in glasses
Christie JK, Taraskin SN, Elliott SR
PHYS REV B, 2004-10, 13, -. DOI: 10.1103/PhysRevB.70.134207


Hydrothermal synthesis and structural characterization of a novel cadmium-organic framework
Paz FAA, Klinowski J
J SOLID STATE CHEM, 2004-10, 10, 3423-3432. DOI: 10.1016/j.jssc.2004.05.022


Carbon nanotube technology for solid state and vacuum electronics
Teo KBK, Lacerda RG, Yang MH, Teh AS, Robinson LAW, Dalal SH, Rupesinghe NL, Chhowalla M, Lee SB, Jefferson DA, Hasko DG, Amaratunga GAJ, Milne WL, Legagneux P, Gangloff L, Minoux E, Schnell JP, Pribat D
IEE P-CIRC DEV SYST, 2004-10, 5, 443-451. DOI: 10.1049/ip-cds:20040408


NMR studies of cathode materials for lithium-ion rechargeable batteries
Grey CP, Dupre N
CHEM REV, 2004-10, 10, 4493-4512. DOI: 10.1021/cr020734p


A simple voltage controlled enzymatic nanoreactor produced in the tip of a nanopipet
Bruckbauer A, Zhou DJ, Ying LM, Abell C, Klenerman D
NANO LETT, 2004-10, 10, 1859-1862. DOI: 10.1021/nl049029h


Homogeneous nucleation of colloidal melts under the influence of shearing fields
Blaak R, Auer S, Frenkel D, Lowen H
JOURNAL OF PHYSICS-CONDENSED MATTER, 2004, 38, S3873-S3884. DOI: 10.1088/0953-8984/16/38/007


Hydride encapsulation by a molecular main-group-metal cluster: Single-crystal neutron diffraction structure of [{Ph(2-C5H4N}(6)HLi8](+)
Boss SR, Cole JM, Haigh R, Snaith R, Wheatley AEH, McIntyre GJ, Raithby PR
ORGANOMETALLICS, 2004, 20, 4527-4530. DOI: 10.1021/om0496611


Entropy of H2O wetting layers
Feibelman PJ, Alavi A
J PHYS CHEM B, 2004, 38, 14362-14367. DOI: 10.1021/jp049934q


The formation of dimeric phosph(III)azane macrocycles [[P(mu-NtBu)]2.LL]2 [LL = organic spacer].
García F, Kowenicki RA, Kuzu I, Riera L, McPartlin M, Wright DS
Dalton Trans, 2004, 18, 2904-2909. DOI: 10.1039/B409071C


The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics
Reuter K, Frenkel D, Scheffler M
PHYS REV LETT, 2004, 11, -. DOI: 10.1103/PhysRevLett.93.116105


Driving forces for self-organized coadsorption: C-6-H-6/2O and C-6-H-6/2CO on Ni{111}
Yamagishi S, Jenkins SJ, King DA
J AM CHEM SOC, 2004, 35, 10962-10971. DOI: 10.1021/ja048589y


A concise total synthesis of (+)-okaramine C.
Hewitt PR, Cleator E, Ley SV
Org Biomol Chem, 2004, 17, 2415-2417. DOI: 10.1039/B410180D


Enantioselective organocatalytic cyclopropanation via ammonium ylides.
Papageorgiou CD, Cubillo de Dios MA, Ley SV, Gaunt MJ
Angew Chem Int Ed Engl, 2004, 35, 4641-4644. DOI: 10.1002/anie.200460234


Automated system for the study of volume holographic recording
Gonzalez-Leal JM, Krecmer P, Prokop J, Elliott SR
REV SCI INSTRUM, 2004-09, 9, 2899-2902. DOI: 10.1063/1.1781367


Car exhaust catalysis from first principles: selective NO reduction under excess O2 conditions on Ir.
Liu ZP, Jenkins SJ, King DA
J Am Chem Soc, 2004, 34, 10746-10756. DOI: 10.1021/ja0481833


Liquid water from first principles: Investigation of different sampling approaches
Kuo IFW, Mundy CJ, McGrath MJ, Siepmann JI, VandeVondele J, Sprik M, Hutter J, Chen B, Klein ML, Mohamed F, Krack M, Parrinello M
J PHYS CHEM B, 2004, 34, 12990-12998. DOI: 10.1021/jp047788i


Photoluminescent layered lanthanide silicates
Ananias D, Kostova M, Paz FAA, Ferreira A, Carlos LD, Klinowski J, Rocha J
J AM CHEM SOC, 2004, 33, 10410-10417. DOI: 10.1021/ja047905n


The preparation and alkylation of a butanedione-derived chiral glycine equivalent and its use for the synthesis of alpha-amino acids and alpha,alpha-disubstituted amino acids
Harding CI, Dixon DJ, Ley SV
TETRAHEDRON, 2004, 35, 7679-7692. DOI: 10.1016/j.tet.2004.06.063


First observation of capping/uncapping by a ligand of a Zn porphyrin adsorbed on Ag(100).
Vaughan OPH, Williams FJ, Knox KJ, Bampos N, Lambert RM
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, U471-U472.


Mutual stabilization between imine ligands and copper(I) in aqueous solution.
Nitschke JR, Hutin M, Schultz D
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, U820-U820.


Reactivity of defects on mineral surfaces: A multidisciplinary approach.
Schoonen MA, Strongin DR, Cohn CA, Smirnov A, Lafters R, Hurowitz J, Michel FM, Mueller S, Wimmer E, Leifer ND, Grey CP
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, U701-U701.


NMR studies of iron and manganese oxyhydroxides.
Grey CP, Nielsen UG, Paik Y, Schoonen MA, Reeder RJ
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2004, U702-U702.


5-Pyrrolidin-2-yltetrazole as an asymmetric organocatalyst for the addition of ketones to nitro-olefins.
Cobb AJ, Longbottom DA, Shaw DM, Ley SV
Chem Commun (Camb), 2004, 16, 1808-1809. DOI: 10.1039/b409646k


Switchable neutral bistable rotaxanes
Vignon SA, Jarrosson T, Iijima T, Tseng HR, Sanders JKM, Stoddart JF
J AM CHEM SOC, 2004, 32, 9884-9885. DOI: 10.1021/ja048080k


Identification of 4-amino-4-deoxychorismate synthase as the molecular target for the antimicrobial action of (6s)-6-fluoroshikimate.
Bulloch EM, Jones MA, Parker EJ, Osborne AP, Stephens E, Davies GM, Coggins JR, Abell C
J Am Chem Soc, 2004, 32, 9912-9913. DOI: 10.1021/ja048312f


Synthesis of the thapsigargins.
Ley SV, Antonello A, Balskus EP, Booth DT, Christensen SB, Cleator E, Gold H, Högenauer K, Hünger U, Myers RM, Oliver SF, Simic O, Smith MD, Søhoel H, Woolford AJ
Proc Natl Acad Sci U S A, 2004, 33, 12073-12078. DOI: 10.1073/pnas.0403300101


Hartree-Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems
Bernasconi L, Sprik M, Hutter J
CHEM PHYS LETT, 2004, 01-Mar, 141-146. DOI: 10.1016/j.cplett.2004.06.121


Chemical evaluation of hypothetical uninodal zeolites
Foster MD, Friedrichs OD, Bell RG, Paz FAA, Klinowski J
J AM CHEM SOC, 2004, 31, 9769-9775. DOI: 10.1021/ja037334j


Combined neutron diffraction, NMR, and electrochemical investigation of the layered-to-spinel transformation in LiMnO2
Armstrong AR, Dupre N, Paterson AJ, Grey CP, Bruce PG
CHEM MATER, 2004, 16, 3106-3118. DOI: 10.1021/cm034964b


First observation of capping/uncapping by a ligand of a Zn porphyrin adsorbed on Ag(100).
Williams FJ, Vaughan OP, Knox KJ, Bampos N, Lambert RM
Chem Commun (Camb), 2004, 15, 1688-1689. DOI: 10.1039/b407374f


Novel phosphovanadate layered structure assembled from a tetrametallic cubane-like V-v cluster
Shi FN, Paz FAA, Rocha J, Klinowski J, Trindade T
EUR J INORG CHEM, 2004, 15, 3031-3037. DOI: 10.1002/ejic.200400249


Crystal nucleation of colloidal suspensions under shear
Blaak R, Auer S, Frenkel D, Lowen H
PHYS REV LETT, 2004, 6, -. DOI: 10.1103/PhysRevLett.93.068303


Rhodium(I) and palladium(II) complexes with the Schiff base 2,2'-bis((4S)-4-benzyl-2-oxazoline)
Jones MD, Paz FAA, Davies JE, Raja R, Duer M, Klinowski J, Johnson BFG
INORG CHIM ACTA, 2004, 11, 3351-3359. DOI: 10.1016/j.ica.2004.03.034


Synthesis of the [MeAl(2-py)(3)](-) anion and its application as a stable and mild pyridyl-transfer reagent (2-py=2-pyridyl)
Garcia F, Hopkins AD, Kowenicki RA, McPartlin M, Rogers MC, Wright DS
ORGANOMETALLICS, 2004, 16, 3884-3890. DOI: 10.1021/om049749z


Radiocarbon (C-14)-deduced biogenic and anthropogenic contributions to organic carbon (OC) of urban aerosols from Zurich, Switzerland
Szidat S, Jenk TM, Gaggeler HW, Synal HA, Fisseha R, Baltensperger U, Kalberer M, Samburova V, Reimann S, Kasper-Giebl A, Hajdas I
ATMOS ENVIRON, 2004-08, 24, 4035-4044. DOI: 10.1016/j.atmosenv.2004.03.066


C-13 and 2DWISE NMR studies of the host mobility in two aromatic complexes of p-tert-butyl-calixarene
Benevelli F, Khimyak YZ, Klinowski J
J INCL PHENOM MACRO, 2004-08, 03-Apr, 211-218.


Novel luminescent materials based on silica doped with an europium(III) complex of 2,6-dihydroxybenzoic acid - The crystal structure of [(Bu4N)-Bu-n](2)[Eu(2,6-Hdhb)(5)(H2O)(2)]
Soares-Santos PCR, Nogueira HIS, Paz FAA, Ferreira RAS, Carlos LD, Klinowski J, Trindade T
JOURNAL OF ALLOYS AND COMPOUNDS, 2004, 01-Feb, 344-348. DOI: 10.1016/j.jallcom.2003.11.114


Li-7 and V-51 MAS NMR study of the electrochemical Behavior of Li1-xV3O8
Dupre N, Gaubicher J, Guyomard D, Grey CP
CHEM MATER, 2004, 14, 2725-2733. DOI: 10.1021/cm034845w


Folding of the GB1 hairpin peptide from discrete path sampling.
Evans DA, Wales DJ
J Chem Phys, 2004, 2, 1080-1090. DOI: 10.1063/1.1759317


Discrete solution of the electrokinetic equations.
Capuani F, Pagonabarraga I, Frenkel D
J Chem Phys, 2004, 2, 973-986. DOI: 10.1063/1.1760739


Mixing behaviour of carboxylic acids adsorbed on graphite
Bickerstaffe A, Messe L, Clarke SM, Parker J, Perdigon A, Cheah NP, Inaba A
PHYS CHEM CHEM PHYS, 2004, 13, 3545-3550. DOI: 10.1039/b403957b


Determination of protein structures consistent with NMR order parameters.
Best RB, Vendruscolo M
J Am Chem Soc, 2004, 26, 8090-8091. DOI: 10.1021/ja0396955


Design and characterisation of an artificial DNA-binding cytochrome.
Jones DD, Barker PD
Chembiochem, 2004, 7, 964-971. DOI: 10.1002/cbic.200300569


Correlation between host-guest binding and host amplification in simulated dynamic combinatorial libraries
Corbett PT, Otto S, Sanders JKM
CHEM-EUR J, 2004, 13, 3139-3143. DOI: 10.1002/chem.200400300


Synthesis and characterisation of the first three-dimensional mixed-metal-center inorganic-organic hybrid framework with N-(phosphonomethyl)iminodiacetate
Paz FAA, Shi FN, Klinowski J, Rocha J, Trindade T
EUR J INORG CHEM, 2004, 13, 2759-2768. DOI: 10.1002/ejic.200400005


Phase diagram of the adhesive hard sphere fluid.
Miller MA, Frenkel D
J Chem Phys, 2004, 1, 535-545. DOI: 10.1063/1.1758693


The origin of protein sidechain order parameter distributions.
Best RB, Clarke J, Karplus M
J Am Chem Soc, 2004, 25, 7734-7735. DOI: 10.1021/ja049078w


[Li-Si-O]-MFI: A new microporous lithosilicate with the MFI topology
Park SH, Liu HM, Kleinsorge M, Grey CP, Toby BH, Parise JB
CHEM MATER, 2004, 13, 2605-2614. DOI: 10.1021/cm049861n


Two- and three-dimensional cadmium-organic frameworks with trimesic acid and 4,4'-trimethylenedipyridine.
Almeida Paz FA, Klinowski J
Inorg Chem, 2004, 13, 3882-3893. DOI: 10.1021/ic049523o


Synthesis and characterization of a novel cadmium-organic framework with trimesic acid and 1,2-bis(4-pyridyl)ethane.
Almeida Paz FA, Klinowski J
Inorg Chem, 2004, 13, 3948-3954. DOI: 10.1021/ic049794z


Solid state C-13 CP MAS NMR study of molecular motions and interactions of urea adsorbed on cotton cellulose
Kristensen JH, Bampos N, Duer M
PHYS CHEM CHEM PHYS, 2004, 12, 3175-3183. DOI: 10.1039/b403537b


Why is silver catalytically active for NO reduction? A unique pathway via an inverted (NO)2 dimer.
Liu ZP, Jenkins SJ, King DA
J Am Chem Soc, 2004, 23, 7336-7340. DOI: 10.1021/ja049126c


Self-assembly using dynamic combinatorial chemistry
Sanders JKM
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2004, 1819, 1239-1245.


New results for phase transitions from catastrophe theory.
Bogdan TV, Wales DJ
J Chem Phys, 2004, 23, 11090-11099. DOI: 10.1063/1.1740756


Effect of metastable liquid - Liquid demixing on the morphology of nucleated polymer crystals
Hu WB, Frenkel D
MACROMOLECULES, 2004, 12, 4336-4338. DOI: 10.1021/ma049581t


Hydrothermal synthesis and magnetic properties of novel Mn(II) and Zn(II) materials with thiolato-carboxylate donor ligand frameworks.
Humphrey SM, Mole RA, Rawson JM, Wood PT
Dalton Trans, 2004, 11, 1670-1678. DOI: 10.1039/b401887g


Mutual stabilization between imine ligands and copper(I) ions in aqueous solution.
Nitschke JR
Angew Chem Int Ed Engl, 2004, 23, 3073-3075. DOI: 10.1002/anie.200454082


(1R,4S,5R)-3-Fluoro-1,4,5-trihydroxy-2-cyclohexene-1-carboxylic acid: the fluoro analogue of the enolate intermediate in the reaction catalyzed by type II dehydroquinases.
Frederickson M, Roszak AW, Coggins JR, Lapthorn AJ, Abell C
Org Biomol Chem, 2004, 11, 1592-1596. DOI: 10.1039/b404535a


Ab initio molecular dynamics study of uracil in aqueous solution
Gaigeot MP, Sprik M
J PHYS CHEM B, 2004, 22, 7458-7467. DOI: 10.1021/jp049940m


H-2 MAS NMR studies of deuterated goethite (alpha-FeOOD)
Cole KE, Paik Y, Reeder RJ, Schoonen M, Grey CP
J PHYS CHEM B, 2004, 22, 6938-6940.


An addressable antibody nanoarray produced on a nanostructured surface
Bruckbauer A, Zhou DJ, Kang DJ, Korchev YE, Abell C, Klenerman D
J AM CHEM SOC, 2004, 21, 6508-6509.


An addressable antibody nanoarray produced on a nanostructured surface.
Bruckbauer A, Zhou D, Kang DJ, Korchev YE, Abell C, Klenerman D
J Am Chem Soc, 2004, 21, 6508-6509. DOI: 10.1021/ja0317426


Melting of polydisperse hard disks.
Pronk S, Frenkel D
Phys Rev E Stat Nonlin Soft Matter Phys, 2004-06, 6 Pt 2, 66123-.


Free energy of oxidation of metal aqua ions by an enforced change of coordination
Blumberger J, Sprik M
J PHYS CHEM B, 2004, 21, 6529-6535. DOI: 10.1021/jp036610d


What are the limits to the size of effective dynamic combinatorial libraries?
Corbett PT, Otto S, Sanders JKM
ORG LETT, 2004, 11, 1825-1827. DOI: 10.1021/ol049398k


Self-poisoning of crystal nuclei in hard-rod liquids
Schilling T, Frenkel D
JOURNAL OF PHYSICS-CONDENSED MATTER, 2004, 19, S2029-S2036. DOI: 10.1088/0953-8984/16/19/014


Multi-step application of immobilized reagents and scavengers: a total synthesis of epothilone C.
Storer RI, Takemoto T, Jackson PS, Brown DS, Baxendale IR, Ley SV
Chemistry, 2004, 10, 2529-2547. DOI: 10.1002/chem.200305669


Supercooled Lennard-Jones liquids and glasses: a kinetic Monte Carlo approach
Hernandez-Rojas J, Wales DJ
JOURNAL OF NON-CRYSTALLINE SOLIDS, 2004, 3, 218-222. DOI: 10.1016/j.jnoncrysol.2004.01.012


Surface modification of fluorinated aluminas: Application of solid state NMR spectroscopy to the study of acidity and surface structure
Chupas PJ, Grey CP
J CATAL, 2004, 1, 69-79. DOI: 10.1016/j.jcat.2004.02.013


Theory of methane dehydrogenation on Pt{110}(1x2). Part II: Microscopic reaction pathways for CHx ->CHx-1(x=1-3)
Petersen MA, Jenkins SJ, King DA
J PHYS CHEM B, 2004, 19, 5920-5929. DOI: 10.1021/jp037881r


Theory of methane dehydrogenation on Pt{110}(1x2). Part 1: Chemisorption of CHx (x=0-3)
Petersen MA, Jenkins SJ, King DA
J PHYS CHEM B, 2004, 19, 5909-5919. DOI: 10.1021/jp037880z


An intramolecular organocatalytic cyclopropanation reaction.
Bremeyer N, Smith SC, Ley SV, Gaunt MJ
Angew Chem Int Ed Engl, 2004, 20, 2681-2684.


Some further applications of discrete path sampling to cluster isomerization
Wales DJ
MOL PHYS, 2004, 09-Oct, 891-908. DOI: 10.1080/00268970410001703363


Field-evaporation from first-principles
Sanchez CG, Lozovoi AY, Alavi A
MOL PHYS, 2004, 09-Oct, 1045-1055. DOI: 10.1080/00268970410001727673


Ammonium cyanate: a DFT study of crystal structure, rotational barriers and vibrational spectrum
Alavi A, Brown RJC, Habershon S, Harris KDM, Johnston RL
MOL PHYS, 2004, 09-Oct, 869-876. DOI: 10.1080/00268970410001695679


thermodynamic/kinetic control in the isomerization of the [[tBuNP(mu-NtBu)]2]2- ion.
Bond AD, Doyle EL, García F, Kowenicki RA, Moncrieff D, McPartlin M, Riera L, Woods AD, Wright DS
Chemistry, 2004, 9, 2271-2276. DOI: 10.1002/chem.200305762


Fully automated polymer-assisted synthesis of 1,5-biaryl pyrazoles.
Vickerstaffe E, Warrington BH, Ladlow M, Ley SV
J Comb Chem, 2004-05, 3, 332-339. DOI: 10.1021/cc049977g


Development of an indole safety-catch linker using analytical constructs.
Scicinski JJ, Congreve MS, Ley SV
J Comb Chem, 2004-05, 3, 375-384. DOI: 10.1021/cc0499791


Analysis of size-segregated aerosol-bound polycyclic aromatic hydrocarbons with high time resolution using two-step laser mass spectrometry.
Emmenegger C, Kalberer M, Samburova V, Zenobi R
Analyst, 2004-05, 5, 416-420. DOI: 10.1039/b401201A


Comparison of kinetic Monte Carlo and molecular dynamics simulations of diffusion in a model glass former.
Middleton TF, Wales DJ
J Chem Phys, 2004, 17, 8134-8143. DOI: 10.1063/1.1690241


Multiple stalk formation as a pathway of defect-induced membrane fusion.
Lukatsky DB, Frenkel D
Eur Phys J E Soft Matter, 2004-05, 1, 3-6. DOI: 10.1140/epje/i2004-10005-5


Electron correlation in a hard spherical external potential: Wigner molecule formation and hybridization
Thompson DC, Alavi A
PHYS REV B, 2004-05, 20, -. DOI: 10.1103/PhysRevB.69.201302


A doubly nudged elastic band method for finding transition states (vol 120, pg 2082, 2004)
Trygubenko SA, Wales DJ
J CHEM PHYS, 2004, 16, 7820-7820. DOI: 10.1063/1.1691408


Anomeric oxygen to carbon rearrangements of alkynyl tributylstannane derivatives of furanyl (gamma)- and pyranyl (delta)-lactols.
Buffet MF, Dixon DJ, Ley SV, Reynolds DJ, Storer RI
Org Biomol Chem, 2004, 8, 1145-1154. DOI: 10.1039/b316858a


Probing local and long-range structure simultaneously: An in situ study of the high-temperature phase transition of alpha-AlF3
Chupas PJ, Chaudhuri S, Hanson JC, Qiu XY, Lee PL, Shastri SD, Billinge SJL, Grey CP
J AM CHEM SOC, 2004, 15, 4756-4757. DOI: 10.1021/ja031553n


The formation of solid monolayers of linear amines adsorbed on graphite from the liquid
Cheah NP, Messe L, Clarke SM
J PHYS CHEM B, 2004, 14, 4466-4469. DOI: 10.1021/jp037497u


Large effect of polydispersity on defect concentrations in colloidal crystals.
Pronk S, Frenkel D
J Chem Phys, 2004, 14, 6764-6768. DOI: 10.1063/1.1667880


Solvent-drop grinding: green polymorph control of cocrystallisation.
Trask AV, Motherwell WD, Jones W
Chem Commun (Camb), 2004, 7, 890-891. DOI: 10.1039/b400978a


Synthesis of polymer dielectric layers for organic thin film transistors via surface-initiated ring-opening metathesis polymerization.
Rutenberg IM, Scherman OA, Grubbs RH, Jiang W, Garfunkel E, Bao Z
J Am Chem Soc, 2004, 13, 4062-4063. DOI: 10.1021/ja035773c


Selective formation of the [PhP(H)-PPh]- anion in the reaction of PhPHLi with MeAlCl(2); synthesis and structure of the unusual tetramer [(PhP(H)-PPh)Li.thf]4.
Garcia F, Humphrey SM, Kowenicki RA, McPartlin M, Wright DS
Dalton Trans, 2004, 7, 977-979. DOI: 10.1039/b402295e


A novel phase-switching protecting group for multi-step parallel solution phase synthesis.
Li X, Abell C, Congreve MS, Warrington BH, Ladlow M
Org Biomol Chem, 2004, 7, 989-998. DOI: 10.1039/b400110a


Grignard additions to 2-uloses: synthesis of stereochemically pure tertiary alcohols
Cleator E, McCusker CF, Steltzer F, Ley SV
TETRAHEDRON LETT, 2004, 15, 3077-3080. DOI: 10.1016/j.tetlet.2004.02.106


Controlling chemoselectivity in the lithiation of substituted aromatic tertiary amides
Armstrong DR, Boss SR, Clayden J, Haigh R, Kirmani BA, Linton DJ, Schooler P, Wheatley AEH
ANGEW CHEM INT EDIT, 2004, 16, 2135-2138. DOI: 10.1002/anie.200353324


Indomethacin methyl ester
Trask AV, Shan N, Jones W, Motherwell WDS
ACTA CRYSTALLOGR E, 2004-04, O508-O509. DOI: 10.1107/S1600536804004453


Simulation of physical properties of the chalcogenide glass As2S3 using a density-functional-based tight-binding method
Simdyankin SI, Elliott SR, Hajnal Z, Niehaus TA, Frauenheim T
PHYS REV B, 2004-04, 14, -. DOI: 10.1103/PhysRevB.69.144202


Chemically feasible hypothetical crystalline networks
Foster MD, Simperler A, Bell RG, Friedrichs OD, Paz FAA, Klinowski J
NAT MATER, 2004-04, 4, 234-238. DOI: 10.1038/nmat1090


An ab initio study of tunneling splittings in the water dimer
Watanabe Y, Taketsugufoot T, Wales DJ
J CHEM PHYS, 2004, 13, 5993-5999. DOI: 10.1063/1.1651058


A new low-temperature synthesis of zintl compounds
Hopkins AD, Wright DS
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2004-04, 04-May, 737-742. DOI: 10.1080/10426500490426719


Recent developments in the synthetic and structural chemistry of lithium zincates
Wheatley AEH
NEW J CHEM, 2004-04, 4, 435-443. DOI: 10.1039/b314042c


Toward an understanding of the oxygen scavenging properties of lithium zincates
Boss SR, Haigh R, Linton DJ, Wheatley AEH
PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, 2004-04, 04-May, 929-930.


Electronic structure and solvation of copper and silver ions: a theoretical picture of a model aqueous redox reaction.
Blumberger J, Bernasconi L, Tavernelli I, Vuilleumier R, Sprik M
J Am Chem Soc, 2004, 12, 3928-3938. DOI: 10.1021/ja0390754


Onset of heterogeneous crystal nucleation in colloidal suspensions.
Cacciuto A, Auer S, Frenkel D
Nature, 2004, 6981, 404-406. DOI: 10.1038/nature02397


Simulation study of intra- and intermicellar ordering in triblock-copolymer systems.
Wijmans CM, Eiser E, Frenkel D
J Chem Phys, 2004, 12, 5839-5848. DOI: 10.1063/1.1649730


Study of the nature and mechanism of the rhombohedral-to-cubic phase transition in alpha-AlF3 with molecular dynamics simulations
Chaudhuri S, Chupas PJ, Wilson M, Madden P, Grey CP
J PHYS CHEM B, 2004, 11, 3437-3445. DOI: 10.1021/jp034533g


Cubatic phase for tetrapods
Blaak R, Mulder BM, Frenkel D
J CHEM PHYS, 2004, 11, 5486-5492. DOI: 10.1063/1.1649733


Identification of polymers as major components of atmospheric organic aerosols.
Kalberer M, Paulsen D, Sax M, Steinbacher M, Dommen J, Prevot AS, Fisseha R, Weingartner E, Frankevich V, Zenobi R, Baltensperger U
Science, 2004, 5664, 1659-1662. DOI: 10.1126/science.1092185


Novel ruthenium(II) diamine complexes
Jones MD, Paz FAA, Davies JE, Raja R, Klinowski J, Johnson BFG
INORG CHIM ACTA, 2004, 4, 1247-1255. DOI: 10.1016/j.ica.2003.10.014


Catalytic polymer-supported potassium thiophenolate in methanol as a method for the removal of ester, amide, and thioacetate protecting groups
MacCoss RN, Henry DJ, Brain CT, Ley SV
SYNLETT, 2004, 4, 675-678. DOI: 10.1055/s-2004-817786


Steric control in the oligomerisation of phosphazane dimers; towards new phosphorus-nitrogen macrocycles.
Doyle EL, García F, Humphrey SM, Kowenicki RA, Riera L, Woods AD, Wright DS
Dalton Trans, 2004, 5, 807-812. DOI: 10.1039/b314790h


Micro-nano actuators driven by polarised light
Stuchlik M, Krecmer P, Elliott SR
IEE P-SCI MEAS TECH, 2004-03, 2, 131-136. DOI: 10.1049/ip-smt:20040073


High-pressure diamondlike liquid carbon
Ghiringhelli LM, Los JH, Meijer EJ, Fasolino A, Frenkel D
PHYS REV B, 2004-03, 10, -. DOI: 10.1103/PhysRevB.69.100101


Insight into H2O-ice adsorption and dissociation on metal surfaces from first-principles simulations
Michaelides A, Alavi A, King DA
PHYS REV B, 2004-03, 11, -. DOI: 10.1103/PhysRevB.69.113404


Self-poisoning of crystal nuclei in hard-rod liquids.
Schilling T, Frenkel D
Phys Rev Lett, 2004, 8, 85505-.


Polymer-assisted, multi-step solution phase synthesis and biological screening of histone deacetylase inhibitors.
Bapna A, Vickerstaffe E, Warrington BH, Ladlow M, Fan TP, Ley SV
Org Biomol Chem, 2004, 4, 611-620. DOI: 10.1039/b313414h


5-pyrrolidin-2-yltetrazole: A new, catalytic, more soluble alternative to proline in an organocatalytic asymmetric Mannich-type reaction
Cobb AJA, Shaw DM, Ley SV
SYNLETT, 2004, 3, 558-560. DOI: 10.1055/s-2004-817745


Phase behavior and selectivity of DNA-linked nanoparticle assemblies.
Lukatsky DB, Frenkel D
Phys Rev Lett, 2004, 6, 68302-.


Surface infra-red emission during alkaki-metal incorporation at an oxide surface
Hou YC, Jenkins SJ, King DA
SURF SCI, 2004, 01-Mar, L27-L32. DOI: 10.1016/j.susc.2003.11.043


Hydrophobic core fluidity of homologous protein domains: relation of side-chain dynamics to core composition and packing.
Best RB, Rutherford TJ, Freund SM, Clarke J
Biochemistry, 2004, 5, 1145-1155. DOI: 10.1021/bi035658e


Numerical prediction of absolute crystallization rates in hard-sphere colloids
Auer S, Frenkel D
J CHEM PHYS, 2004, 6, 3015-3029. DOI: 10.1063/1.1638740


The first example of a Si-bridged tris(pyridyl) ligand; synthesis and structure of [MeSi(2-C5H4N)3LiX](X = 0.2Br, 0.8Cl).
García F, Hopkins AD, Humphrey SM, McPartlin M, Rogers MC, Wright DS
Dalton Trans, 2004, 3, 361-362. DOI: 10.1039/b315503j


Electronic structure of a stepped semiconductor surface: Density functional theory of Si(114)-(2x1)
Smardon RD, Srivastava GP, Jenkins SJ
PHYS REV B, 2004-02, 8, -. DOI: 10.1103/PhysRevB.69.085303


A doubly nudged elastic band method for finding transition states.
Trygubenko SA, Wales DJ
J Chem Phys, 2004, 5, 2082-2094. DOI: 10.1063/1.1636455


Method to determine the spring constant of atomic force microscope cantilevers
Gibson CT, Johnson DJ, Anderson C, Abell C, Rayment T
REV SCI INSTRUM, 2004-02, 2, 565-567. DOI: 10.1063/1.1642750


Hypothetical uninodal zeolite structures: Comparison of AlPO4 and SiO2 compositions using computer simulation
Simperler A, Foster MD, Bell RG, Klinowski J
J PHYS CHEM B, 2004, 3, 869-879. DOI: 10.1021/jp035936j


Microwave assisted Leimgruber-Batcho reaction for the preparation of indoles, azaindoles and pyrroylquinolines.
Siu J, Baxendale IR, Ley SV
Org Biomol Chem, 2004, 2, 160-167. DOI: 10.1039/b313012f


Fast racemisation and slow epimerisation of laterally lithiated amides: stereochemical evidence for the mechanism of inversion of amide-substituted benzyllithiums
Clayden J, Stimson CC, Keenan M, Wheatley AEH
CHEM COMMUN, 2004, 2, 228-229. DOI: 10.1039/b310963a


Multiple histogram method and static Monte Carlo sampling
Inda MA, Frenkel D
MACROMOL THEOR SIMUL, 2004, 1, 36-43. DOI: 10.1002/mats.200350040


Preparation of butane-1,2-diacetal-protected l-glyceraldehyde from D-mannitol
Ley SV, Michel P
SYNTHESIS-STUTTGART, 2004, 1, 147-150.


The synthesis of (-)-gloeosporone, a potent fungal autoinhibitor of spore germination using a pi-allyltricarbonyl-iron lactone complex and a new reductive decomplexation procedure for the installation of the embedded 1,7-diol component of the natural product
Cleator E, Harter J, Ley SV
HETEROCYCLES, 2004, 619-633.


The first Lewis acid-catalyzed allylboronate additions to aldehydes
Brittain DEA, Ley SV
Chemtracts, 2004, 11, 620-626.


Studies on the generation of enolate anions from butane-2,3-diacetal protected glycolic acid derivatives and subsequent highly diastereoselective coupling reactions with aldehydes and acid chlorides
Ley SV, Dixon DJ, Guy RT, Palomero MA, Polara A, Rodriguez F, Sheppard TD
ORG BIOMOL CHEM, 2004, 24, 3618-3627. DOI: 10.1029/b412790k


Modern synthetic methods for copper-mediated C(aryl)-O, C(aryl)N, and C(aryl)-S bond formation (vol 42, pg 5400, 2003)
Ley SV, Thomas AW
ANGEW CHEM INT EDIT, 2004, 9, 1043-1043.


Evolving cascades: The Claisen rearrangement in the development of tandem sequences of three or more reactions
Gray BL, Ley SV
Chemtracts, 2004, 5, 235-241.


Erratum: Modern synthetic methods for copper-mediated C(aryl)-O, C(aryl)-N, and C(aryl)-S bond formation (Angewandte Chemei - International Edition (2003) 42 (5400-5449))
Ley SV, Thomas AW
Angewandte Chemie - International Edition, 2004, 9, 1043-1043.


Atomic vibrations in disordered systems: Comparison of disordered diamond lattices and a realistic amorphous silicon model
Christie JK, Taraskin SN, Elliott SR
11TH INTERNATIONAL CONFERENCE ON PHONON SCATTERING IN CONDENSED MATTER, PROCEEDINGS, 2004, 2904-2907. DOI: 10.1002/pssc.200405362


Water-soluble hydroxyalkylated phosphines: examples of their differing behaviour toward ruthenium and rhodium
Higham LJ, Whittlesey MK, Wood PT
DALTON T, 2004, 24, 4202-4208. DOI: 10.1039/b411701h


Source apportionment of aerosols by C-14 measurements in different carbonaceous particle fractions
Szidat S, Jenk TM, Gaggeler HW, Synal HA, Fisseha R, Baltensperger U, Kalberer M, Samburova V, Wacker L, Saurer M, Schwikowski M, Hajdas I
RADIOCARBON, 2004, 1, 475-484.


Polymers in secondary organic aerosols
Kalberer M, Paulsen D, Sax M, Steinbacher M, Dommen J, Prevot ASH, Fissehy R, Weingartner E, Frankevich V, Samburova V, Zenobi R, Baltensperger U
Journal of Aerosol Science, 2004, SUPPL. 2, S1235-S1236.


Ru(II) and Rh(III) porphyrin complexes of primary phosphine-substituted porphyrins
Stulz E, Maue M, Scott SM, Mann BE, Sanders JKM
NEW J CHEM, 2004, 8, 1066-1072. DOI: 10.1039/b402083a


Lithium-templated synthesis of a donor-acceptor pseudorotaxane and catenane
Kaiser G, Jarrosson T, Otto S, Ng YF, Bond AD, Sanders JKM
ANGEW CHEM INT EDIT, 2004, 15, 1959-1962. DOI: 10.1002/anie.200353075


Synthesis, characterization and crystal structure of a novel europium(III) supramolecular compound: {[Eu(CH3OH)6(H2O) 2] [PMo12O40]}· (C14H 20O5)2·(CH3OH) 2·(CH3CN)2
Sousa FL, Paz FAA, Soares-Santos PCR, Cavaleiro AMV, Nogueira HIS, Klinowski J, Trindade T
Journal of Molecular Structure, 2004, 01-Feb, 61-67.


Novel microporous luminescenteuropium(III) silicate
Rocha J, Carlos LD, Paz FAA, Ananias D, Klinowski J
RECENT ADVANCES IN THE SCIENCE AND TECHNOLOGY OF ZEOLITES AND RELATED MATERIALS, PTS A - C, 2004, 3028-3035.


Novel cerium(IV) heteropolyoxotungstate containing two types of lacunary Keggin anions
Sousa FL, Paz FAA, Cavaleiro AMV, Klinowski J, Nogueira HIS
CHEM COMMUN, 2004, 23, 2656-2657. DOI: 10.1039/b409034a


Lanthanide compounds containing a benzo-15-crown-5 derivatised [60]fullerene and the related [Tb(H2O)(3)(NO3)(2)(acac)]. C14H20O5 supramolecular adduct
Soares-Santos PCR, Trindade T, Tome AC, Rocha J, Ferreira RAS, Carlos LD, Paz FAA, Klinowski J, Nogueira HIS
NEW J CHEM, 2004, 11, 1352-1358. DOI: 10.1039/b410068a


In situ FTIR study of the thermal treatment on boron containing mesoporous molecular sieve MCM-41
Zhang C, Wang YL, Xie ZE, Guan N, Liu S, Luan Z, Klinowski J
RECENT ADVANCES IN THE SCIENCE AND TECHNOLOGY OF ZEOLITES AND RELATED MATERIALS, PTS A - C, 2004, 1485-1489.


Characterisation and evaluation of hypothetical zeolite frameworks
Bell RG, Foster MD, Simperler A, Klinowski J
RECENT ADVANCES IN THE SCIENCE AND TECHNOLOGY OF ZEOLITES AND RELATED MATERIALS, PTS A - C, 2004, 1222-1229.


A novel supramolecular organic-inorganic adduct containing alpha-Keggin-type [PW12O40](3-) anions and benzo-15-crown-5 molecules
Paz FAA, Sousa FL, Soares-Santos PCR, Cavaleiro AMV, Nogueira HIS, Klinowski J, Trindade T
ACTA CRYSTALLOGR E, 2004-01, M1-M5. DOI: 10.1107/S1600536803024310


The dynamics of conformational isomerization in flexible biomolecules. II. Simulating isomerizations in a supersonic free jet with master equation dynamics.
Evans DA, Wales DJ, Dian BC, Zwier TS
J Chem Phys, 2004, 1, 148-157. DOI: 10.1063/1.1626541


Folding of the GB1 hairpin peptide from discrete path sampling
Evans DA, Wales DJ
J. Chem. Phys., 2004, 1080-1090-1080-1090.


Synthesis and structure of [{Sn2(μ-PMes)3}K 2·3THF]∞, exhibiting multifunctional coordination of [Sn2(μ-PMes)3]2- Anions to K+
García F, Hopkins AD, Humphrey SM, McPartlin M, Pask CM, Woods AD, Wright DS
Organometallics, 2004, 21, 4821-4823.


Reductive-elimination of phosphide units; the basis of a general approach to a range of alloys and materials
Garcia F, Hopkins AD, Pask CM, Woods AD, Wright DS
JOURNAL OF MATERIALS CHEMISTRY, 2004, 21, 3093-3100. DOI: 10.1039/b406793b


Group 2 (Be-Ba) and group 12 (Zn-Hg)
Wright DS
Organometallic Chemistry, 2004, 70-84.


Self-poisoning of crystal nuclei in hard-rod liquids
Schilling T, Frenkel D
PHYSICS OF COMPLEX SYSTEMS (NEW ADVANCES AND PERSPECTIVES), 2004, 583-588.


Quantitative prediction of crystal-nucleation rates for spherical colloids: a computational approach.
Auer S, Frenkel D
Annu Rev Phys Chem, 2004, 333-361. DOI: 10.1146/annurev.physchem.55.091602.094402


Breakdown of classical nucleation theory near isostructural phase transitions
Cacciuto A, Auer S, Frenkel D
Physical Review Letters, 2004, 16, 166105-1-166105-4.


Lacerda RG, Teo KBK, Teh AS, Yang MH, Dalal SH, Jefferson DA, Durrell JH, Rupesinghe NL, Roy D, Amaratunga GAJ, Milne WI, Wyczisk F, Legagneux P, Chhowalla M
Journal of Applied Physics, 8, -. DOI: 10.1063/1.1794359


Photocatalytic properties of TiO2 modified with gold nanoparticles in the degradation of 4-chlorophenol in aqueous solution
Orlov A, Jefferson DA, Macleod N, Lambert RM
CATAL LETT, 2004-01, 01-Feb, 41-47.


Understanding the crystal structure of layered LiNi0.5Mn0.5O2 by electron diffraction and powder diffraction simulation
Meng YS, Ceder G, Grey CP, Yoon WS, Shao-Horn Y
ELECTROCHEM SOLID ST, 2004, 6, A155-A158. DOI: 10.1149/1.1718211


Sorbate rearrangement and cation migration in HFC-134 loaded NaY zeolite: A temperature dependent synchrotron powder diffraction study
Gualtieri AF, Norby P, Grey CP, Hanson JC
EUROPEAN POWDER DIFFRACTION EPDIC 8, 2004, 295-298.


Solid-state NMR study of the anionic conductor Ca-doped Y2Ti2O7
Kim N, Grey CP
DALTON T, 2004, 19, 3048-3052. DOI: 10.1039/b402068p


Magnetism and structural chemistry of the n=2 Ruddlesden-Popper phase La3LiMnO7
Battle PD, Burley JC, Gallon DJ, Grey CP, Sloan J
J SOLID STATE CHEM, 2004-01, 1, 119-125. DOI: 10.1016/S0022-4596(03)00333-5


Local structure and cation ordering in O3 lithium nickel manganese oxides with stoichiometry Li[NixMn(2-x)/3Li(1-2x)/3]O-2 - NMR studies and first principles calculations
Yoon WS, Iannopollo S, Grey CP, Carlier D, Gorman J, Reed J, Ceder G
ELECTROCHEM SOLID ST, 2004, 7, A167-A171. DOI: 10.1149/1.1737711


H-2 MAS NMR and SPECS studies of gamma-MnO2 reduction in zinc alkaline primary batteries
Paik Y, Bowden W, Richards T, Sirotina R, Grey CP
J ELECTROCHEM SOC, 2004, 7, A998-A1011. DOI: 10.1149/1.1757459


Electrochemical activity of Li in the transition-metal sites of O3Li[Li(1-2x)/3Mn(2-x)/3Nix]O-2
Grey CP, Yoon WS, Reed J, Ceder G
ELECTROCHEM SOLID ST, 2004, 9, A290-A293. DOI: 10.1149/1.1783113


Combined NMR and XAS study on local environments and electronic structures of electrochemically Li-ion deintercalated Li1-xCo1/3Ni1/3Mn1/3O2 electrode system
Yoon WS, Grey CP, Balasubramanian M, Yang XQ, Fischer DA, McBreen J
ELECTROCHEM SOLID ST, 2004, 3, A53-A55. DOI: 10.1149/1.1643592


Organisation of the pantothenate (vitamin B-5) biosynthesis pathway in higher plants
Ottenhof HH, Ashurst JL, Whitney HM, Saldanha SA, Schmitzberger F, Gweon HS, Blundell TL, Abell C, Smith AG
PLANT JOURNAL, 2004, 1, 61-72.


Groups 1 and 11: The alkali and coinage metals
Linton DJ, Wheatley AEH
Organometallic Chemistry, 2004, 48-69.