Department of Chemistry

Materials Publications (2005)


Stabilizing CO on Au with NO2: electronegative species as promoters on coinage metals?
Zhang T, Liu ZP, Driver SM, Pratt SJ, Jenkins SJ, King DA
Phys Rev Lett, 2005, 26, 266102-.


Novel structural motifs in clusters of dipolar spheres: knots, links, and coils.
Miller MA, Wales DJ
J Phys Chem B, 2005, 49, 23109-23112. DOI: 10.1021/jp0549632


Novel structural motifs in clusters of dipolar spheres: Knots, links, and coils
Miller MA, Wales DJ
J PHYS CHEM B, 2005, 49, 23109-23112. DOI: 10.1021/jp0549632


Global optimization and folding pathways of selected alpha-helical proteins.
Carr JM, Wales DJ
J Chem Phys, 2005, 23, 234901-. DOI: 10.1063/1.2135783


Investigation of the charge compensation mechanism on the electrochemically Li-ion deintercalated Li1-xCo1/3Ni1/3Mn1/3O2 electrode system by combination of soft and hard x-ray absorption spectroscopy
Yoon WS, Balasubramanian M, Chung KY, Yang XQ, McBreen J, Grey CP, Fischer DA
J AM CHEM SOC, 2005, 49, 17479-17487. DOI: 10.1021/ja0530568


Seasonal variation of high-molecular-weight compounds in the water-soluble fraction of organic urban aerosols
Samburova V, Szidat S, Hueglin C, Fisseha R, Baltensperger U, Zenobi R, Kalberer M
J GEOPHYS RES-ATMOS, 2005, D23, -. DOI: 10.1029/2005JD005910


The structure of the chiral Pt531 surface: a combined LEED and DFT study.
Puisto SR, Held G, Ranea V, Jenkins SJ, Mola EE, King DA
J Phys Chem B, 2005, 47, 22456-22462. DOI: 10.1021/jp053321b


KP1019 (FFC14A) from bench to bedside: preclinical and early clinical development--an overview.
Jakupec MA, Arion VB, Kapitza S, Reisner E, Eichinger A, Pongratz M, Marian B, Graf von Keyserlingk N, Keppler BK
Int J Clin Pharmacol Ther, 2005-12, 12, 595-596.


Quantum delocalization of hydrogen in the Li2NH crystal.
Zhang C, Dyer M, Alavi A
J Phys Chem B, 2005, 47, 22089-22091. DOI: 10.1021/jp054961h


Dynamic effects in MAS and MQMAS NMR spectra of half-integer quadrupolar nuclei: Calculations and an application to the double perovskite cryolite
Kotecha M, Chaudhuri S, Grey CP, Frydman L
J AM CHEM SOC, 2005, 47, 16701-16712. DOI: 10.1021/ja0549749


A combinatorial approach to the electron correlation problem
Thom AJW, Alavi A
JOURNAL OF CHEMICAL PHYSICS, 2005, 20, -. DOI: 10.1063/1.2114849


A combinatorial approach to the electron correlation problem
Thom AJW, Alavi A
J CHEM PHYS, 2005, 20, -. DOI: 10.1063/1.2114849


Michael, Michael-aldol and Michael-Michael reactions of enolate equivalents of butane-2,3-diacetal protected glycolic acid derivatives.
Ley SV, Dixon DJ, Guy RT, Rodríguez F, Sheppard TD
Org Biomol Chem, 2005, 22, 4095-4107. DOI: 10.1039/b512410g


Liquid carbon: structure near the freezing line
Ghiringhelli LM, Los JH, Meijer EJ, Fasolino A, Frenkel D
JOURNAL OF PHYSICS-CONDENSED MATTER, 2005, 45, S3619-S3624. DOI: 10.1088/0953-8984/17/45/056


A versatile organocatalyst for the asymmetric conjugate addition of nitroalkanes to enones.
Mitchell CE, Brenner SE, Ley SV
Chem Commun (Camb), 2005, 42, 5346-5348. DOI: 10.1039/b511441a


Global minima for water clusters (H2O)(n), n<= 21, described by a five-site empirical potential
James T, Wales DJ, Hernandez-Rojas J
CHEM PHYS LETT, 2005, 04-Jun, 302-307. DOI: 10.1016/j.cplett.2005.09.019


Synthesis of the alkaloid natural products (+)-plicane and (-)-obliquine, using polymer-supported reagents and scavengers
Baxendale IR, Ley SV
IND ENG CHEM RES, 2005, 23, 8588-8592. DOI: 10.1021/ie048822i


Hydrothermal synthesis, structural characterisation and magnetic behaviour of hybrid complexes of N-(phosphonomethyl)iminodiacetate
Shi FN, Paz FAA, Girginova PI, Mafra L, Amaral VS, Rocha J, Makal A, Wozniak K, Klinowski J, Trindade T
J MOL STRUCT, 2005, 01-Mar, 51-60. DOI: 10.1016/j.molstruc.2005.06.026


Total synthesis of two novel subpicomolar sarco/endoplasmatic reticulum Ca2+-ATPase inhibitors designed by an analysis of the binding site of thapsigargin
Sohoel H, Lijefors T, Ley SV, Oliver SF, Antonello A, Smith MD, Olsen CE, Isaacs JT, Christensen SB
J MED CHEM, 2005, 22, 7005-7011. DOI: 10.1021/jm058036v


Achieving polymorphic and stoichiometric diversity in cocrystal formation: Importance of solid-state grinding, powder X-ray structure determination, and seeding
Trask AV, van de Streek J, Motherwell WDS, Jones W
CRYST GROWTH DES, 2005-11, 6, 2233-2241. DOI: 10.1021/cg0501682


Synthesis and characterization of stereoregular ethylene-vinyl alcohol copolymers made by ring-opening metathesis polymerization
Scherman OA, Walker R, Grubbs RH
MACROMOLECULES, 2005, 22, 9009-9014. DOI: 10.1021/ma050686l


[Hydrogen N-(phosphonomethyl)iminodiacetato](1,10-phenanthroline)copper(II) trihydrate: a low-temperature redetermination
Paz FAA, Shi FN, Trindade T, Klinowski J, Rocha J
ACTA CRYSTALLOGR E, 2005-11, M2247-M2250. DOI: 10.1107/S1600536805031806


Energy landscapes and properties of biomolecules.
Wales DJ
Phys Biol, 2005-11, 4, S86-S93. DOI: 10.1088/1478-3975/2/4/S02


The first complex of the pentameric phosphazane macrocycle [{P(μ-N tBu)}2(μ-NH)]5 with a neutral molecular guest: Synthesis and structure of [{P(μ-NtBu)}2(μ- NH)]5(CH2Cl2)2
García F, Kowenicki RA, Kuzu I, McPartlin M, Riera L, Wright DS
Inorganic Chemistry Communications, 2005, 11, 1060-1062.


The folded, tetrameric phosph(III)azane macrocycle [(P(mu-NtBu))2(1,4-(NH)2C6H4)]4.
Dodds F, García F, Kowenicki RA, McPartlin M, Riera L, Steiner A, Wright DS
Chem Commun (Camb), 2005, 40, 5041-5043. DOI: 10.1039/b510636b


Adsorption of gelatin to a polystyrene/water interface as a function of concentration, pH, and ionic strength
Turner SF, Clarke SM, Rennie AR, Thirtle PN, Li ZX, Thomas RK, Langridge S, Penfold J
LANGMUIR, 2005, 22, 10082-10088. DOI: 10.1021/la050256o


Design and synthesis of aromatic inhibitors of anthranilate synthase.
Payne RJ, Bulloch EM, Abell AD, Abell C
Org Biomol Chem, 2005, 20, 3629-3635. DOI: 10.1039/b510633h


Pore nucleation in mechanically stretched bilayer membranes.
Wang ZJ, Frenkel D
J Chem Phys, 2005, 15, 154701-. DOI: 10.1063/1.2060666


Fluorescence resonance energy transfer between a quantum dot donor and a dye acceptor attached to DNA
Zhou DJ, Piper JD, Abell C, Klenerman D, Kang DJ, Ying LM
CHEM COMMUN, 2005, 38, 4807-4809. DOI: 10.1039/b508911e


Fluorescence resonance energy transfer between a quantum dot donor and a dye acceptor attached to DNA.
Zhou D, Piper JD, Abell C, Klenerman D, Kang DJ, Ying L
Chem Commun (Camb), 2005, 38, 4807-4809. DOI: 10.1039/b508911e


Evolution or Revolution: The Challenge to the Modern Medicinal Chemist
Baxendale IR, Ley SV
, 2005, 1-31.


Controlling self-assembly by linking protein folding, DNA binding, and the redox chemistry of heme.
Jones DD, Barker PD
Angew Chem Int Ed Engl, 2005, 39, 6337-6341. DOI: 10.1002/anie.200463035


Investigating sorption on iron-oxyhydroxide soil minerals by solid-state NMR spectroscopy: A Li-6 MAS NMR study of adsorption and absorption on goethite
Nielsen UG, Paik Y, Julmis K, Schoonen MAA, Reeder RJ, Grey CP
J PHYS CHEM B, 2005, 39, 18310-18315. DOI: 10.1021/jp051433x


Occurrence of pharmaceutically acceptable anions and cations in the Cambridge structural database
Haynes DA, Jones W, Motherwell WDS
J PHARM SCI-US, 2005-10, 10, 2111-2120.


Synthesis of alkaloid natural products using solid-supported reagents and scavengers
Baxendale IR, Ley SV
CURR ORG CHEM, 2005-10, 15, 1521-1534.


Preferred orientation in filtercakes of kaolinite.
Perdigon-Aller AC, Aston M, Clarke SM
J Colloid Interface Sci, 2005, 1, 155-165. DOI: 10.1016/j.jcis.2005.04.038


The first one-dimensional lanthanopolyoxotungstoborate
Sousa FL, Paz FAA, Granadeiro CMCE, Cavaleiro AMV, Rocha J, Klinowski J, Nogueira HIS
INORG CHEM COMMUN, 2005-10, 10, 924-927. DOI: 10.1016/j.inoche.2005.06.029


Diagnosing broken ergodicity using an energy fluctuation metric.
de Souza VK, Wales DJ
J Chem Phys, 2005, 13, 134504-. DOI: 10.1063/1.2035080


Simulation of colloidal crystallization on finite structured templates.
Cacciuto A, Frenkel D
Phys Rev E Stat Nonlin Soft Matter Phys, 2005-10, 4 Pt 1, 41604-.


Effect of A-site cation radius on ordering of BX6 octahedra in (K,Na)MgF3 perovskite
Martin CD, Chaudhuri S, Grey CP, Parise JB
AM MINERAL, 2005-10, 10, 1522-1533. DOI: 10.2138/am.2005.1693


Pathways for dissociative ethane chemisorption on Pt{110} (1x2) using density functional theory
Anghel AT, Wales DJ, Jenkins SJ, King DA
CHEM PHYS LETT, 2005, 04-Jun, 289-293. DOI: 10.1016/j.cplett.2005.07.074


Influence of vibrational energy flow on isomerization of flexible molecules: Incorporating non-Rice-Ramsperger-Kassel-Marcus kinetics in the simulation of dipeptide isomerization
Agbo JK, Leitner DM, Evans DA, Wales DJ
J CHEM PHYS, 2005, 12, -. DOI: 10.1063/1.2011399


Non-metal-catalysed intramolecular alkyne cyclotrimerization reactions promoted by focussed microwave heating in batch and flow modes.
Saaby S, Baxendale IR, Ley SV
Org Biomol Chem, 2005, 18, 3365-3368. DOI: 10.1039/b509540a


Tuning of redox properties for the design of ruthenium anticancer drugs: part 2. Syntheses, crystal structures, and electrochemistry of potentially antitumor [Ru III/II Cl6-n(Azole)n]z(n = 3, 4, 6) complexes.
Reisner E, Arion VB, Eichinger A, Kandler N, Giester G, Pombeiro AJ, Keppler BK
Inorg Chem, 2005, 19, 6704-6716. DOI: 10.1021/ic0503737


A highly selective, organocatalytic route to chiral dihydro-1,2-oxazines.
Kumarn S, Shaw DM, Longbottom DA, Ley SV
Org Lett, 2005, 19, 4189-4191. DOI: 10.1021/ol051577u


Crystalline-crystalline block copolymers of regioregular poly(3-hexylthiophene) and polyethylene by ring-opening metathesis polymerization.
Radano CP, Scherman OA, Stingelin-Stutzmann N, Müller C, Breiby DW, Smith P, Janssen RA, Meijer EW
J Am Chem Soc, 2005, 36, 12502-12503. DOI: 10.1021/ja054698y


A phase-switch purification approach for the expedient removal of tagged reagents and scavengers following their application in organic synthesis.
Siu J, Baxendale IR, Lewthwaite RA, Ley SV
Org Biomol Chem, 2005, 17, 3140-3160. DOI: 10.1039/b503778f


Rational design of new bifunctional inhibitors of type II dehydroquinase.
Toscano MD, Stewart KA, Coggins JR, Lapthorn AJ, Abell C
Org Biomol Chem, 2005, 17, 3102-3104. DOI: 10.1039/b507156a


On the position of the highest occupied molecular orbital in aqueous solutions of simple ions.
Hunt P, Sprik M
Chemphyschem, 2005, 9, 1805-1808. DOI: 10.1002/cphc.200500006


Editorial: a tribute to Michele Parrinello: from physics via chemistry to biology.
Andreoni W, Marx D, Sprik M
Chemphyschem, 2005, 9, 1671-1676. DOI: 10.1002/cphc.200500427


Inverse coordination of an ionic lattice by a metal host.
Duer MJ, García F, Kowenicki RA, Naseri V, McPartlin M, Stead ML, Stein RS, Wright DS
Angew Chem Int Ed Engl, 2005, 35, 5729-5733. DOI: 10.1002/anie.200501198


All possible permutations
Klinowski J, Paz FA, Bell R
CHEM IND-LONDON, 2005, 17, 24-27.


Virtual-move parallel tempering.
Coluzza I, Frenkel D
Chemphyschem, 2005, 9, 1779-1783. DOI: 10.1002/cphc.200400629


Quantum diffusion of hydrogen and isotopes in metals.
Dyer M, Zhang C, Alavi A
Chemphyschem, 2005, 9, 1711-1715. DOI: 10.1002/cphc.200400638


Catalyst-induced changes in a substituted aromatic: A combined approach via experiment and theory
Tan YP, Khatua S, Jenkins SJ, Yu JQ, Spencer JB, King DA
SURF SCI, 2005, 01-Mar, 173-183. DOI: 10.1016/j.susc.2005.05.056


Infrared spectroscopy of N-methylacetamide revisited by ab initio molecular dynamics simulations
Gaigeot MP, Vuilleumier R, Sprik M, Borgis D
J CHEM THEORY COMPUT, 2005-09, 5, 772-789. DOI: 10.1021/ct050029z


Time resolved infrared spectroscopic analysis of aerosol formed by photo-oxidation of 1,3,5-trimethylbenzene and alpha-pinene
Sax M, Zenobi R, Baltensperger U, Kalberer M
AEROSOL SCI TECH, 2005-09, 9, 822-830. DOI: 10.1080/02786820500257859


High-resolution X-ray diffraction, DIFFaX, NMR and first principles study of disorder in the Li2MnO3-Li[Ni1/2Mn1/2]O-2 solid solution
Breger J, Jiang M, Dupre N, Meng YS, Shao-Horn Y, Ceder G, Grey CP
J SOLID STATE CHEM, 2005-09, 9, 2575-2585. DOI: 10.1016/j.jssc.2005.05.027


Ex situ NMR and neutron diffraction study of structure and lithium motion in Li7MnN4
Cabana J, Dupre N, Rousse G, Grey CP, Palacin MR
SOLID STATE IONICS, 2005-09, 29-30, 2205-2218. DOI: 10.1016/j.ssi.2005.07.001


Origins of catalytic activity in oxide-supported gold: Ultra-small particles and fungiform nanostructures
Liu ZP, Jenkins SJ, King DA
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, U2960-U2961.


Directionality in supramolecular polymer architectures
Scherman OA, Sijbesma RP, Meijer EW
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, U4262-U4262.


Solid state NMR and microstructure studies of LiCoO2 nanoparticle
Grey CP, Chen HL
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, U2111-U2111.


NMR studies of structure and dynamics in perovskites and related materials
Palumbo JL, Holmes L, Peng LM, Grey CP
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, U2811-U2811.


Combining XAFS and NMR to study the role of phosphate in contaminant speciation
Fitts JP, Nielsen UG, Northrup PA, Julmis K, Grey CP
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, U1747-U1748.


Total synthesis of spongistatin 1: a synthetic strategy exploiting its latent pseudo-symmetry.
Ball M, Gaunt MJ, Hook DF, Jessiman AS, Kawahara S, Orsini P, Scolaro A, Talbot AC, Tanner HR, Yamanoi S, Ley SV
Angew Chem Int Ed Engl, 2005, 34, 5433-5438. DOI: 10.1002/anie.200502008


Global minima and energetics of Li+(H2O), and Ca2+(H2O)(n) clusters for n<= 20
Gonzalez BS, Hernandez-Rojas J, Wales DJ
CHEM PHYS LETT, 2005, 01-Mar, 23-28. DOI: 10.1016/j.cplett.2005.06.090


Ring-opening metathesis polymerization of functionalized low-strain monomers with ruthenium-based catalysts
Hejl A, Scherman OA, Grubbs RH
MACROMOLECULES, 2005, 17, 7214-7218. DOI: 10.1021/ma0501287


Structural chemistry and magnetic properties of Nd2BaLiRuO7
Rodgers JA, Battle PD, Grey CP, Sloan J
CHEM MATER, 2005, 17, 4362-4373. DOI: 10.1021/cm050923z


Isolated magnetic clusters of Co(II) and Ni(II) within 3-dimensional organic frameworks of 6-mercaptonicotinic acid: unique structural topologies based on selectivity for hard and soft coordination environments.
Humphrey SM, Mole RA, McPartlin M, McInnes EJ, Wood PT
Inorg Chem, 2005, 17, 5981-5983. DOI: 10.1021/ic050768q


Synthesis of the EF fragment of spongistatin 1
Kawahara S, Gaunt MJ, Scolaro A, Yamanoi S, Ley SV
SYNLETT, 2005, 13, 2031-2034. DOI: 10.1055/s-2005-871960


Self-assembly, binding, and dynamic properties of heterodimeric porphyrin macrocycles
Ballester P, Costa A, Deya PM, Frontera A, Gomila RM, Oliva AI, Sanders JKM, Hunter CA
J ORG CHEM, 2005, 17, 6616-6622. DOI: 10.1021/jo0505369


Self-assembly, binding, and dynamic properties of heterodimeric porphyrin macrocycles.
Ballester P, Costa A, Deyà PM, Frontera A, Gomila RM, Oliva AI, Sanders JK, Hunter CA
J Org Chem, 2005, 17, 6616-6622. DOI: 10.1021/jo0505369


Characterization of high molecular weight compounds in urban atmospheric particles
Samburova V, Zenobi R, Kalberer M
ATMOS CHEM PHYS, 2005, 2163-2170.


A systematic study of lutidine salts formed with the pharmaceutically acceptable salt-forming agent, pamoic acid
Haynes DA, Jones W, Motherwell WDS
CRYSTENGCOMM, 2005, 538-543. DOI: 10.1039/b507408h


Dynamic covalent and supramolecular direction of the synthesis and reassembly of copper(I) complexes.
Schultz D, Nitschke JR
Proc Natl Acad Sci U S A, 2005, 32, 11191-11195. DOI: 10.1073/pnas.0502830102


Triphosph(III)azanes to diphosph(III)azanes; a cracking transformation.
García F, Kowenicki RA, Riera L, Wright DS
Dalton Trans, 2005, 15, 2495-2496. DOI: 10.1039/b505720e


Synthesis and structure of the calixarene-like phosph(III)azane macrocycle [{P(mu-N(t)Bu)}2{1,5-(NH)2C10H6}]3.
Dodds F, García F, Kowenicki RA, McPartlin M, Steiner A, Wright DS
Chem Commun (Camb), 2005, 29, 3733-3735. DOI: 10.1039/b504686f


Universal features of localized eigenstates in disordered systems
Ludlam JJ, Taraskin SN, Elliott SR, Drabold DA
J PHYS-CONDENS MAT, 2005, 30, L321-L327. DOI: 10.1088/0953-8984/17/30/L01


Interpreting dynamically-averaged scalar couplings in proteins.
Lindorff-Larsen K, Best RB, Vendruscolo M
J Biomol NMR, 2005-08, 4, 273-280. DOI: 10.1007/s10858-005-8873-0


[Co(H2O)(6)]{[Co( C4H4N2)(H2O)(2)][V2O2(pmida)(2)]}center dot-2H(2)O [H(4)pmida is N-(phosphonomethyl)iminodiacetic acid]: the first two-dimensional hybrid framework containing [V2O2(pmida)2](4-) building blocks
Paz FAA, Shi FN, Mafra LS, Makal A, Wozniak K, Trindade T, Klinowski J, Rocha J
ACTA CRYSTALLOGR E, 2005-08, M1628-M1632. DOI: 10.1107/S1600536805023263


Finite-size effects in the dynamics and thermodynamics of two-dimensional Coulomb clusters
Yurtsever E, Calvo F, Wales DJ
PHYS REV E, 2005-08, 2, -. DOI: 10.1103/PhysRevE.72.026110


Mechanistic and inhibition studies of chorismate-utilizing enzymes.
Kerbarh O, Bulloch EM, Payne RJ, Sahr T, Rébeillé F, Abell C
Biochem Soc Trans, 2005-08, Pt 4, 763-766. DOI: 10.1042/BST0330763


Salicylate biosynthesis: overexpression, purification, and characterization of Irp9, a bifunctional salicylate synthase from Yersinia enterocolitica.
Kerbarh O, Ciulli A, Howard NI, Abell C
J Bacteriol, 2005-08, 15, 5061-5066. DOI: 10.1128/JB.187.15.5061-5066.2005


Biophysical tools to monitor enzyme-ligand interactions of enzymes involved in vitamin biosynthesis.
Ciulli A, Abell C
Biochem Soc Trans, 2005-08, Pt 4, 767-771. DOI: 10.1042/BST0330767


An ab initio study of tunneling splittings in the water trimer
Takahashi M, Watanabe Y, Taketsugu T, Wales DJ
J CHEM PHYS, 2005, 4, -. DOI: 10.1063/1.1954768


Isomeric [RuCl2(dmso)2(indazole)2] complexes: ruthenium(II)-mediated coupling reaction of acetonitrile with 1H-indazole.
Reisner E, Arion VB, Rufińska A, Chiorescu I, Schmid WF, Keppler BK
Dalton Trans, 2005, 14, 2355-2364. DOI: 10.1039/b503650j


Global minima of (C-60)(n)Ca2+, (C-60)(n)F- and (C-60)(n)I- clusters
Hernandez-Rojas J, Breton J, Llorente JMG, Wales DJ
CHEM PHYS LETT, 2005, 04-Jun, 404-409. DOI: 10.1016/j.cplett.2005.05.075


First-principles study of superabundant vacancy formation in metal hydrides.
Zhang C, Alavi A
J Am Chem Soc, 2005, 27, 9808-9817. DOI: 10.1021/ja050475w


Exploring the energy landscape
Wales DJ
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2005, 15-17, 2877-2885.


Competition between receptors in dynamic combinatorial libraries: Amplification of the fittest?
Corbett PT, Sanders JKM, Otto S
J AM CHEM SOC, 2005, 26, 9390-9392. DOI: 10.1021/ja0509026


Development of methods suitable for natural product synthesis: The azadirachtin story
Ley SV
PURE AND APPLIED CHEMISTRY, 2005-07, 7, 1115-1130. DOI: 10.1351/pac200577071115


Influence of copper on the electronic properties of amorphous chalcogenides
Simdyankin SI, Elstner M, Niehaus TA, Frauenheim T, Elliott SR
PHYS REV B, 2005-07, 2, -. DOI: 10.1103/PhysRevB.72.020202


Statistical properties of the critical eigenstates in power-law random banded matrices across the band
Paley CJ, Taraskin SN, Elliott SR
PHYS REV B, 2005-07, 3, -. DOI: 10.1103/PhysRevB.72.033105


Modeling the atomic structure of very high-density amorphous ice
Christie JK, Guthrie M, Tulk CA, Benmore CJ, Klug DD, Taraskin SN, Elliott SR
PHYS REV B, 2005-07, 1, -. DOI: 10.1103/PhysRevB.72.012201


The symmetry and structure of crystalline surfaces
Pratt SJ, Jenkins SJ, King DA
SURF SCI, 2005, 01-Feb, L159-L165. DOI: 10.1016/j.susc.2005.04.006


Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles
McGrath MJ, Siepmann JI, Kuo IFW, Mundy CJ, VandeVondele J, Sprik M, Hutter E, Mohamed F, Krack M, Parrinello M
COMPUTER PHYSICS COMMUNICATIONS, 2005, 01-Mar, 289-294. DOI: 10.1016/j.cpc.2005.03.065


Ab initio molecular dynamics simulation of redox reactions in solution
Blumberger J, Tateyama Y, Sprik M
COMPUTER PHYSICS COMMUNICATIONS, 2005, 01-Mar, 256-261. DOI: 10.1016/j.cpc.2005.03.059


Nucleation in suspensions of anisotropic colloids
Schilling TA, Frenkel D
COMPUTER PHYSICS COMMUNICATIONS, 2005, 01-Mar, 117-121. DOI: 10.1016/j.cpc.2005.03.028


Mesoscopic lattice modeling of electrokinetic phenomena
Pagonabarraga I, Capuani F, Frenkel D
COMPUTER PHYSICS COMMUNICATIONS, 2005, 01-Mar, 192-196. DOI: 10.1016/j.cpc.2005.03.043


Diastereoselective amplification of an induced-fit receptor from a dynamic combinatorial library
Corbett PT, Tong LH, Sanders JKM, Otto S
J AM CHEM SOC, 2005, 25, 8902-8903. DOI: 10.1021/ja0507901


Time-dependent density functional theory description of on-site electron repulsion and ligand field effects in the optical spectrum of hexaaquoruthenium(II) in solution.
Bernasconi L, Sprik M
J Phys Chem B, 2005, 24, 12222-12226. DOI: 10.1021/jp0503718


Novel Monte Carlo scheme for systems with short-ranged interactions.
Boulougouris GC, Frenkel D
J Chem Phys, 2005, 24, 244106-. DOI: 10.1063/1.1931652


The use of a continuous flow-reactor employing a mixed hydrogen-liquid flow stream for the efficient reduction of imines to amines.
Saaby S, Knudsen KR, Ladlow M, Ley SV
Chem Commun (Camb), 2005, 23, 2909-2911. DOI: 10.1039/b504854k


Design and synthesis of aromatic inhibitors of anthranilate synthase.
Payne RJ, Toscano MD, Bulloch EM, Abell AD, Abell C
Org Biomol Chem, 2005, 12, 2271-2281. DOI: 10.1039/b503802b


Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes.
Tateyama Y, Blumberger J, Sprik M, Tavernelli I
J Chem Phys, 2005, 23, 234505-. DOI: 10.1063/1.1938192


Finding pathways between distant local minima.
Carr JM, Trygubenko SA, Wales DJ
J Chem Phys, 2005, 23, 234903-. DOI: 10.1063/1.1931587


Modeling flexible amphiphilic bilayers: a solvent-free off-lattice Monte Carlo study.
Wang ZJ, Frenkel D
J Chem Phys, 2005, 23, 234711-. DOI: 10.1063/1.1927509


Investigation of the nature of the protein-mineral interface in bone by solid-state NMR
Jaeger C, Groom NS, Bowe EA, Horner A, Davies ME, Murray RC, Duer MJ
CHEM MATER, 2005, 12, 3059-3061. DOI: 10.1021/cm050492k


Copper- and palladium-containing perovskites: Catalysts for the Ullmann and Sonogashira reactions (pg 1291, 2005)
Lohmann S, Andrews SP, Burke BJ, Smith MD, Attfield JP, Tanaka H, Kaneko K, Ley SV
SYNLETT, 2005, 9, 1490-1490.


Shape-memory nanoparticles from inherently non-spherical polymer colloids.
Yang Z, Huck WT, Clarke SM, Tajbakhsh AR, Terentjev EM
Nat Mater, 2005-06, 6, 486-490. DOI: 10.1038/nmat1389


Possible strong symmetric hydrogen bonding in disodium trihydrogen bis( 2,2 '-oxydiacetate) nitrate
Price DJ, Fritsch S, Wood PT, Powell AK
ACTA CRYSTALLOGR E, 2005-06, M1174-M1177. DOI: 10.1107/S1600536805014819


High time resolution and size-segregated analysis of aerosol bound polycyclic aromatic hydrocarbons.
Emmenegger C, Kalberer M, Samburova V, Zenobi R
Environ Sci Technol, 2005, 11, 4213-4219.


Correlating fast and slow chemical shift spinning sideband patterns in solid-state NMR.
Orr RM, Duer MJ, Ashbrook SE
J Magn Reson, 2005-06, 2, 301-309. DOI: 10.1016/j.jmr.2005.03.001


Hypothetical binodal zeolitic frameworks
Simperler A, Foster MD, Friedrichs OD, Bell RG, Paz FAA, Klinowski J
ACTA CRYSTALLOGR B, 2005-06, 263-279. DOI: 10.1107/S0108768105013340


Surface and bulk dissolution properties, and selectivity of DNA-linked nanoparticle assemblies.
Lukatsky DB, Frenkel D
J Chem Phys, 2005, 21, 214904-. DOI: 10.1063/1.1906210


Phase evolution in the YO1.5-TiO2-ZrO2 system around the pyrochlore region
Schaedler TA, Francillon W, Gandhi AS, Grey CP, Sampath S, Levi CG
ACTA MATER, 2005-06, 10, 2957-2968. DOI: 10.1016/j.actamat.2005.03.010


The rapid preparation of 2-aminosulfonamide-1,3,4-oxadiazoles using polymer-supported reagents and microwave heating
Baxendale IR, Ley SV, Martinelli M
TETRAHEDRON, 2005, 22, 5323-5349. DOI: 10.1016/j.tet.2005.03.062


Quadruple deprotonation of 2-aminophenylphosphane with a p-block-metal/alkali-metal base.
García F, Humphrey SM, Kowenicki RA, McInnes EJ, Pask CM, McPartlin M, Rawson JM, Stead ML, Woods AD, Wright DS
Angew Chem Int Ed Engl, 2005, 22, 3456-3459. DOI: 10.1002/anie.200500340


What contributions to protein side-chain dynamics are probed by NMR experiments? A molecular dynamics simulation analysis.
Best RB, Clarke J, Karplus M
J Mol Biol, 2005, 1, 185-203. DOI: 10.1016/j.jmb.2005.03.001


Short- and long-range order in the positive electrode material, Li(NiMn)(0.5)O-2: A joint X-ray and neutron diffraction, pair distribution function analysis and NMR study
Breger J, Dupre N, Chupas PJ, Lee PL, Proffen T, Parise JB, Grey CP
J AM CHEM SOC, 2005, 20, 7529-7537. DOI: 10.1021/ja050697u


Alkane/Alcohol mixed monolayers at the solid/liquid interface.
Messe L, Perdigon A, Clarke SM, Inaba A, Arnold T
Langmuir, 2005, 11, 5085-5093. DOI: 10.1021/la0501280


Selection of the cis and trans phosph(III)azane macrocycles [{P(mu-NtBu)}2(1-Y-2-NH-C6H4)]2(Y=O, S).
Garcia F, Goodman JM, Kowenicki RA, McPartlin M, Riera L, Silva MA, Wirsing A, Wright DS
Dalton Trans, 2005, 10, 1764-1773. DOI: 10.1039/b502200b


Inhibition studies on salicylate synthase.
Payne RJ, Kerbarh O, Miguel RN, Abell AD, Abell C
Org Biomol Chem, 2005, 10, 1825-1827. DOI: 10.1039/b503800f


Origin and activity of oxidized gold in water-gas-shift catalysis.
Liu ZP, Jenkins SJ, King DA
Phys Rev Lett, 2005, 19, 196102-.


Copper- and palladium-containing perovskites: Catalysts for the Ullmann and Sonogashira reactions
Lohmann S, Andrews SP, Burke BJ, Smith MD, Attfield JP, Tanaka H, Kaneko K, Ley SV
SYNLETT, 2005, 8, 1291-1295. DOI: 10.1055/s-2005-865233


Rate of homogeneous crystal nucleation in molten NaCl.
Valeriani C, Sanz E, Frenkel D
J Chem Phys, 2005, 19, 194501-.


Fabrication of three-dimensional surface structures with highly fluorescent quantum dots by surface-templated layer-by-layer assembly
Zhou DJ, Bruckbauer A, Abell C, Klenerman D, Kang DJ
ADV MATER, 2005, 10, 1243-+. DOI: 10.1002/adma.200401520


Hydrate formation in NH+-containing salts of pharmaceutically acceptable anions: A CSD survey
Haynes DA, Jones W, Motherwell WDS
CRYSTENGCOMM, 2005, 342-345. DOI: 10.1039/b503309h


Sol gel synthesis of Li1+alpha V3O8. 1. From precursors to xerogel
Dubarry M, Gaubicher J, Guyomard D, Durupthy O, Steunou N, Livage J, Dupre N, Grey CP
CHEM MATER, 2005, 9, 2276-2283. DOI: 10.1021/cm047845k


Cation ordering in layered O3 Li[NixLi1/3-2x/3]Mn2/3-x/3]O-2 (0<= x<= 1/2) compounds
Meng YS, Ceder G, Grey CP, Yoon WS, Jiang M, Breger J, Shao-Horn Y
CHEM MATER, 2005, 9, 2386-2394. DOI: 10.1021/cm047779m


Pharmaceutical cocrystallization: Engineering a remedy for caffeine hydration
Trask AV, Motherwell WDS, Jones W
CRYST GROWTH DES, 2005-05, 3, 1013-1021. DOI: 10.1021/cg0496540


A highly automated, polymer-assisted strategy for the preparation of 2-alkylthiobenzimidazoles and N,N'-dialkylbenzimidazolin-2-ones.
Vickerstaffe E, Warrington BH, Ladlow M, Ley SV
J Comb Chem, 2005-05, 3, 385-397. DOI: 10.1021/cc049832+


Formation of 4-aminopyrimidines via the trimerization of nitriles using focused microwave heating.
Baxendale IR, Ley SV
J Comb Chem, 2005-05, 3, 483-489. DOI: 10.1021/cc049826d


Beyond the isotropic atom model in crystal structure prediction of rigid molecules: Atomic multipoles versus point charges
Day GM, Motherwell WDS, Jones W
CRYST GROWTH DES, 2005-05, 3, 1023-1033. DOI: 10.1021/cg049651n


Monte Carlo sampling of a Markov web
Boulougouris GC, Frenkel D
J CHEM THEORY COMPUT, 2005-05, 3, 389-393. DOI: 10.1021/ct049900m


Length, protein-protein interactions, and complexity
Tan T, Frenkel D, Gupta V, Deem MW
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 2005, 1, 52-62. DOI: 10.1016/j.physa.2004.11.021


The existence and mobility of hydronium ion in the structure of jarosite
Majzlan J, Nielsen UG, Grey CP
GEOCHIMICA ET COSMOCHIMICA ACTA, 2005-05, 10, A765-A765.


Detection of covalent intermediates formed in the reaction of 4-amino-4-deoxychorismate synthase.
Bulloch EM, Abell C
Chembiochem, 2005-05, 5, 832-834. DOI: 10.1002/cbic.200400385


Total synthesis of antascomicin B.
Brittain DE, Griffiths-Jones CM, Linder MR, Smith MD, McCusker C, Barlow JS, Akiyama R, Yasuda K, Ley SV
Angew Chem Int Ed Engl, 2005, 18, 2732-2737. DOI: 10.1002/anie.200500174


Amplification of acetylcholine-binding catenanes from dynamic combinatorial libraries
Lam RTS, Belenguer A, Roberts SL, Naumann C, Jarrosson T, Otto S, Sanders JKM
SCIENCE, 2005, 5722, 667-669. DOI: 10.1126/science.1109999


Efficient batch and continuous flow Suzuki cross-coupling reactions under mild conditions, catalysed by polyurea-encapsulated palladium (II) acetate and tetra-n-butylammonium salts.
Lee CK, Holmes AB, Ley SV, McConvey IF, Al-Duri B, Leeke GA, Santos RC, Seville JP
Chem Commun (Camb), 2005, 16, 2175-2177. DOI: 10.1039/b418669a


Expanding diversity in dynamic combinatorial libraries: simultaneous exchange of disulfide and thioester linkages
Leclaire J, Vial L, Otto S, Sanders JKM
CHEM COMMUN, 2005, 15, 1959-1961.


Redox-active antineoplastic ruthenium complexes with indazole: correlation of in vitro potency and reduction potential.
Jakupec MA, Reisner E, Eichinger A, Pongratz M, Arion VB, Galanski M, Hartinger CG, Keppler BK
J Med Chem, 2005, 8, 2831-2837. DOI: 10.1021/jm0490742


Detecting different oxygen-ion jump pathways in Bi2WO6 with 1-and 2-dimensional O-17 MAS NMR spectroscopy
Kim N, Vannier RN, Grey CP
CHEM MATER, 2005, 8, 1952-1958. DOI: 10.1021/cm048388a


Secondary organic aerosol formation by irradiation of 1,3,5-trimethylbenzene-NOx-H2O in a new reaction chamber for atmospheric chemistry and physics.
Paulsen D, Dommen J, Kalberer M, Prévôt AS, Richter R, Sax M, Steinbacher M, Weingartner E, Baltensperger U
Environ Sci Technol, 2005, 8, 2668-2678.


Modeling the phase diagram of carbon.
Ghiringhelli LM, Los JH, Meijer EJ, Fasolino A, Frenkel D
Phys Rev Lett, 2005, 14, 145701-.


Ab initio molecular dynamics simulation of the aqueous Ru2+/Ru3+ redox reaction: the Marcus perspective.
Blumberger J, Sprik M
J Phys Chem B, 2005, 14, 6793-6804. DOI: 10.1021/jp0455879


Stresses inside critical nuclei.
Cacciuto A, Frenkel D
J Phys Chem B, 2005, 14, 6587-6594. DOI: 10.1021/jp0456483


Reactions of Sn(NMe2)(2) with primary aryl phosphides, ArPH-: Synthesis and structures of the heteroleptic cages [{(PhP-PPh)Sn(mu-PPh}(2)(Na center dot PMDETA)(4) and [{Sn(mu(3)-Ppy)}(3){Sn(mu(3),mu(1)-pyP-Ppy)}(3)]
Garcia F, Hopkins AD, Kowenicki RA, McPartlin M, Pask CM, Stead ML, Woods AD, Wright DS
ORGANOMETALLICS, 2005, 8, 1813-1818. DOI: 10.1021/om049177i


Structural arrest in an ideal gas.
van Ketel W, Das C, Frenkel D
Phys Rev Lett, 2005, 13, 135703-.


A molecular dynamics study of the hydroxyl radical in solution applying self-interaction-corrected density functional methods.
VandeVondele J, Sprik M
Phys Chem Chem Phys, 2005, 7, 1363-1367.


4-Methyl-3,5-dinitrobenzoic acid-dimethyl sulfoxide (1/1)
Trask AV, Abthorpe M, Jones W
ACTA CRYSTALLOGR E, 2005-04, O1100-O1102. DOI: 10.1107/S1600536805008779


Organic chemistry in ionic liquids using non-thermal energy-transfer processes
Habermann J, Ponzi S, Ley SV
MINI-REV ORG CHEM, 2005-04, 2, 125-137.


Heterogeneous or homogeneous? A case study involving palladium-containing perovskites in the Suzuki reaction
Andrews SP, Stepan AF, Tanaka H, Ley SV, Smith MD
ADV SYNTH CATAL, 2005-04, 5, 647-654. DOI: 10.1002/adsc.200404331


Protonated water clusters described by an empirical valence bond potential
James T, Wales DJ
J CHEM PHYS, 2005, 13, -. DOI: 10.1063/1.1869987


Stacked clusters of polycyclic aromatic hydrocarbon molecules
Rapacioli M, Calvo F, Spiegelman F, Joblin C, Wales DJ
J PHYS CHEM A, 2005, 11, 2487-2497. DOI: 10.1021/jp046745z


A comparison of Hartree-Fock and exact diagonalization solutions for a model two-electron system
Thompson DC, Alavi A
J CHEM PHYS, 2005, 12, -. DOI: 10.1063/1.1869978


Stereoselective synthesis of chiral tetrahydrofurans with potent 5-LO inhibitory activity
Sharma GVM, Punna S, Krishna PR, Chorghade MS, Ley SV
TETRAHEDRON-ASYMMETR, 2005, 6, 1125-1133. DOI: 10.1016/j.tetasy.2005.01.045


Stereoselective synthesis of (2R,3S,4S,5R)-trans-3,4-dihydroxy-5-(4-fluorophenoxymethyl)-2-(1-N-hydroxyureidyl-3-butyn-4-yl)tetrahydrofuran and (2R,3S,4S,5R)-trans-5-ethynyl-2(4-fluorophenoxymethyl)-3,4-O-isopropylidene tetrahydrofuran from mannose diacetonide
Sharma GVM, Punna S, Hymavathi L, Reddy NY, Krishna PR, Chorghade MS, Ley SV
TETRAHEDRON-ASYMMETR, 2005, 6, 1135-1140. DOI: 10.1016/j.tetasy.2005.01.046


Stereoselective syntheses of pharmaceutically relevant chiral tetrahydrofurans from (S)- and (R)-glyceraldehyde derivatives
Sharma GVM, Punna S, Prasad TR, Krishna PR, Chorghade MS, Ley SV
TETRAHEDRON-ASYMMETR, 2005, 6, 1113-1123. DOI: 10.1016/j.tetasy.2005.01.044


Novel coordination networks of 3D-metals with organothiolate ligands.
Humphrey SM, Mole RA, Wood PT
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, U1107-U1107.


New architectures arising from complementary quadruple hydrogen bonding motifs.
Scherman OA, Sijbesma RP, Meijer EW
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, U568-U568.


Influence of temperature and DFT models in ab initio MD simulation of liquid water
VandeVondele J, Mohamed F, Krack M, Hutter J, Sprik M, Parrinello M
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, U802-U802.


Electrochemistry in a very small cell: A computational approach.
Sprik M, Blumberger J, Tateyama Y
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, U766-U766.


Applying NMR methodology to the study of paramagnetic soil minerals.
Grey CP, Nielsen UG, Paik Y, Phillips B, Reeder RJ, Schoonen M
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, U737-U737.


Synthesis, characterisation and magnetic properties of cobalt (II) complexes with 3-hydroxypicolinic acid (HpicOH): [Co(picOH)2(H2O)(2)] and mer-[N(CH3)(4)][Co(picOH)(3)] center dot H2O
Girginova PI, Paz FAA, Nogueira HIS, Silva NJO, Amaral VS, Klinowski J, Trindade T
POLYHEDRON, 2005, 4, 563-569. DOI: 10.1016/j.poly.2005.01.002


Stereoselective synthesis of (2S,7S)-7-(4-phenoxymethyl)2-(1-N-hydroxyureidyl-3-butyn-4-yl)oxepane: a potential anti-asthmatic drug candidate
Gurjar MK, Rao BV, Krishna LM, Chorghade MS, Ley SV
TETRAHEDRON-ASYMMETR, 2005, 5, 935-939. DOI: 10.1016/j.tetasy.2005.01.024


A homo-proline tetrazole as an improved organocatalyst for the asymmetric Michael addition of carbonyl compounds to nitro-olefins
Mitchell CET, Cobb AJA, Ley SV
SYNLETT, 2005, 4, 611-614. DOI: 10.1055/s-2005-862392


Highly diastereoselective desymmetrisation of cyclic meso-anhydrides and derivatisation to mono-protected 1,4-diols
Evans AC, Longbottom DA, Matsuoka M, Ley SV
SYNLETT, 2005, 4, 646-648. DOI: 10.1055/s-2005-862393


New type of charged defect in amorphous chalcogenides.
Simdyankin SI, Niehaus TA, Natarajan G, Frauenheim T, Elliott SR
Phys Rev Lett, 2005, 8, 86401-.


Synthesis, characterisation and magnetic properties of copper(II) complexes with 3-hydroxypicolinic acid (HpicOH): the crystal structure of [Cu(picOH)(2)(BPE)](2)center dot[Cu(picOH)(2)(BPE)(2)]center dot 8H(2)O
Girginova PI, Paz FAA, Nogueira HIS, Silva NJO, Amaral VS, Klinowski J, Trindade T
J MOL STRUCT, 2005, 02-Mar, 221-229. DOI: 10.1016/j.molstruc.2004.10.035


Preparation and characterisation of Li-Al-glycine layered double hydroxides (LDHs)-polymer nanocomposites
Kottegoda NS, Jones W
MACROMOLECULAR SYMPOSIA, 2005-03, 65-71. DOI: 10.1002/masy.200550406


3,5-Dinitrobenzoic acid-dimethyl sulfoxide (1/1)
Abthorpe M, Trask AV, Jones W
ACTA CRYSTALLOGR E, 2005-03, O609-O611. DOI: 10.1107/S1600536805003818


Pathways for dissociative methane chemisorption on Pt{110}-(1x2)
Anghel AT, Wales DJ, Jenkins SJ, King DA
PHYS REV B, 2005-03, 11, -. DOI: 10.1103/PhysRevB.71.113410


Synthesis and characterisation of a new vanadyl oxalatophosphate compound: (C10H10N2)[(VO)(HPO4)](2)(C2O4)
Shi FN, Paz FAA, Rocha J, Klinowski J, Trindade T
INORG CHIM ACTA, 2005, 4, 927-932. DOI: 10.1016/j.ica.2004.10.017


Monte Carlo study of hard pentagons.
Schilling T, Pronk S, Mulder B, Frenkel D
Phys Rev E Stat Nonlin Soft Matter Phys, 2005-03, 3 Pt 2A, 36138-.


Wet catalyst assisted growth of carbon nanofibers on complex three-dimensional substrates
Cantoro M, Golovko VB, Hofmann S, Williams DR, Ducati C, Geng J, Boskovic BO, Kleinsorge B, Jefferson DA, Ferrari AC, Johnson BFG, Robertson J
DIAMOND AND RELATED MATERIALS, 2005-03, 03-Jul, 733-738. DOI: 10.1016/j.diamond.2004.11.033


Detection of Bronsted acid sites in zeolite HY with high-field O-17-MAS-NMR techniques
Peng LM, Liu Y, Kim NJ, Readman JE, Grey CP
NAT MATER, 2005-03, 3, 216-219. DOI: 10.1038/nmat1332


How many dimensions are required to approximate the potential energy landscape of a model protein?
Komatsuzaki T, Hoshino K, Matsunaga Y, Rylance GJ, Johnston RL, Wales DJ
J CHEM PHYS, 2005, 8, -. DOI: 10.1063/1.1854123


Force barriers for membrane tube formation.
Koster G, Cacciuto A, Derényi I, Frenkel D, Dogterom M
Phys Rev Lett, 2005, 6, 68101-.


Synthesis of a ceramide sphingolipid as a potential sex pheromone of the hair crab Erimacrus isenbeckii using butane-2,3-diacetal desymmetrised glycolic acid building blocks
Dixon DJ, Ley SV, Lohmann S, Sheppard TD
SYNLETT, 2005, 3, 481-484. DOI: 10.1055/s-2005-862361


Discussion
Clary DC, Wales DJ, Schon JC, Wolynes PG
PHILOS T ROY SOC A, 2005, 1827, 375-377.


Effects of heme on the structure of the denatured state and folding kinetics of cytochrome b(562)
Garcia P, Bruix M, Rico M, Ciofi-Baffoni S, Banci L, Shastry MCR, Roder H, Woodyear TD, Johnson CM, Fersht AR, Barker PD
J MOL BIOL, 2005, 1, 331-344. DOI: 10.1016/j.jmb.2004.11.044


Giant contrast reversal in scanning tunnelling microscopy of zincporphyrin monolayers on graphite
Guo Q, Yin J, Palmer RE, Bampos N, Sanders JKM
CHEM PHYS LETT, 2005, 01-Mar, 121-125. DOI: 10.1016/j.cplett.2004.12.007


Total synthesis of the Fusarium toxin equisetin.
Burke LT, Dixon DJ, Ley SV, Rodríguez F
Org Biomol Chem, 2005, 2, 274-280. DOI: 10.1039/b411350k


The total synthesis of the annonaceous acetogenin 10-hydroxyasimicin.
Nattrass GL, Díez E, McLachlan MM, Dixon DJ, Ley SV
Angew Chem Int Ed Engl, 2005, 4, 580-584. DOI: 10.1002/anie.200462264


Highly selective epoxidation of styrene using a transition metal-aluminium(III) complex containing the [MeAl(2-py)3]- anion (2-py = 2-pyridyl).
Alvarez CS, García F, Humphrey SM, Hopkins AD, Kowenicki RA, McPartlin M, Layfield RA, Raja R, Rogers MC, Woods AD, Wright DS
Chem Commun (Camb), 2005, 2, 198-200. DOI: 10.1039/b413488e


Simultaneous determination of protein structure and dynamics.
Lindorff-Larsen K, Best RB, Depristo MA, Dobson CM, Vendruscolo M
Nature, 2005, 7022, 128-132. DOI: 10.1038/nature03199


Hydrogen bonding preference of equatorial versus axial hydroxyl groups in pyran and cyclohexane rings in organic crystals
Bonnet A, Chisholm J, Motherwell WDS, Jones W
CRYSTENGCOMM, 2005, 71-75. DOI: 10.1039/b417569g


Reactions of potent antitumor complex trans-[Ru(III)Cl4(indazole)2]- with a DNA-relevant nucleobase and thioethers: insight into biological action.
Egger A, Arion VB, Reisner E, Cebrián-Losantos B, Shova S, Trettenhahn G, Keppler BK
Inorg Chem, 2005, 1, 122-132. DOI: 10.1021/ic048967h


Archetypal energy landscapes: Dynamical diagnosis
Despa F, Wales DJ, Berry RS
J CHEM PHYS, 2005, 2, -. DOI: 10.1063/1.1829633


Organocatalysis with proline derivatives: improved catalysts for the asymmetric Mannich, nitro-Michael and aldol reactions.
Cobb AJ, Shaw DM, Longbottom DA, Gold JB, Ley SV
Org Biomol Chem, 2005, 1, 84-96. DOI: 10.1039/b414742a


The important role of solvent vapor in an organic solid state reaction
Nakamatsu S, Toyota S, Jones W, Toda F
CHEM COMMUN, 2005, 30, 3808-3810. DOI: 10.1039/b503922c


Selective polymorph transformation via solvent-drop grinding
Trask AV, Shan N, Motherwell WDS, Jones W, Feng SH, Tan RBH, Carpenter KJ
CHEM COMMUN, 2005, 7, 880-882. DOI: 10.1039/b416980h


Preparation and characterisation of Li-Al-glycine Layered Double Hydroxides (LDHs)-polymer nanocomposites
Kottegoda NS, Jones W
POLYMER-SOLVENT COMPLEXES AND INTERCALATES V, 2005, 65-71.


Crystal engineering of organic cocrystals by the solid-state grinding approach
Trask AV, Jones W
TOP CURR CHEM, 2005, 41-70. DOI: 10.1007/b100995


Erratum: Copper- and palladium-containing Perovskites: Catalysts for the Ullmann and Sonogashira reactions (Synlett (2005) (1291))
Lohmann S, Andrews SP, Burke BJ, Smith MD, Attfield JP, Tanaka H, Kaneko K, Ley SV
Synlett, 2005, 9, 1490-1490.


Real and reciprocal space structural correlations contributing to the first sharp diffraction peak in silica glass
Uchino T, Harrop JD, Taraskin SN, Elliott SR
PHYS REV B, 2005-01, 1, -. DOI: 10.1103/PhysRevB.71.014202


Theoretical stoichiometry and surface states of a semi-Heusler alloy
Jenkins SJ
Local-Moment Ferromagnets, 2005, 245-259.


Why isn't 'standard' heme good enough for c-type and d(1)-type cytochromes?
Allen JWA, Barker PD, Daltrop O, Stevens JM, Tomlinson EJ, Sinha N, Sambongi Y, Ferguson SJ
DALTON TRANSACTIONS, 2005, 21, 3410-3418. DOI: 10.1039/b508139b


Organisation of recombinant lipid-tagged cytochrome on surface
Kreutzmann P, Manzanera M, Norris J, Michael R, Moreau M, Huck WTS, Barker PD
BIOPHYSICAL JOURNAL, 2005-01, 1, 394A-394A.


The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water.
VandeVondele J, Mohamed F, Krack M, Hutter J, Sprik M, Parrinello M
J Chem Phys, 2005, 1, 14515-. DOI: 10.1063/1.1828433


Secondary organic aerosols from anthropogenic and biogenic precursors.
Baltensperger U, Kalberer M, Dommen J, Paulsen D, Alfarra MR, Coe H, Fisseha R, Gascho A, Gysel M, Nyeki S, Sax M, Steinbacher M, Prevot AS, Sjögren S, Weingartner E, Zenobi R
Faraday Discuss, 2005, 265-278.


Evaluation of different techniques for particle size distribution measurements on laser-generated aerosols
Kuhn HR, Koch J, Hargenroder R, Niemax K, Kalberer M, Gunther D
JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY, 2005, 9, 894-900. DOI: 10.1039/b504563k


Characterization of polymers in nanometer sized atmospheric aerosol particles
Kalberer M, Sax M, Samburova V
CHIMIA, 2005, 01-Feb, 43-43.


The 40th EUCHEM Bürgenstock Conference on Stereochemistry Bürgenstock (Switzerland), April 16-22, 2005
Nitschke JR
Chimia, 2005, 6, 366-371.


Inclusion of C-60 into an adjustable porphyrin dimer generated by dynamic disulfide chemistry
Kieran AL, Pascu SI, Jarrosson T, Sanders JKM
CHEM COMMUN, 2005, 10, 1276-1278. DOI: 10.1039/b417951j


Dynamic synthesis of a macrocycle containing a porphyrin and an electron donor
Kieran AL, Pascu SI, Jarrosson T, Gunter MJ, Sanders JKM
CHEM COMMUN, 2005, 14, 1842-1844. DOI: 10.1039/b418811j


Cation-reinforced donor-acceptor pseudorotaxanes
Pascu SI, Jarrosson T, Naumann C, Otto S, Kaiser G, Sanders JKM
NEW J CHEM, 2005, 1, 80-89. DOI: 10.1039/b415418e


A catalyst for an acetal hydrolysis reaction from a dynamic combinatorial library
Vial L, Sanders JKM, Otto S
NEW J CHEM, 2005, 8, 1001-1003. DOI: 10.1039/b505316a


X-ray diffraction and solid-state NMR studies of a germanium binuclear complex
Mafra L, Paz FAA, Shi F-N, Rocha J, Trindade T, Fernandez C, Makal A, Wozniak K, Klinowski J
Chemistry - A European Journal, 2005, 2, 363-375.


Optimised hydrothermal synthesis of multi-dimensional hybrid coordination polymers containing flexible organic ligands
Paz FAA, Rocha J, Klinowski J, Trindade T, Shi FN, Mafra L
PROGRESS IN SOLID STATE CHEMISTRY, 2005, 02-Apr, 113-125. DOI: 10.1016/j.progsolidstchem.2005.11.033


Magic-angle spinning: a historical perspective
Hennel JW, Klinowski J
TOP CURR CHEM, 2005, 1-14. DOI: 10.1007/b98646


A lanthanum(III) complex with a lacunary polyoxotungstate: Na 2(NH4)7[La(W5O18) 2]·16H2O
Paz FAA, Balula MSS, Cavaleiro AMV, Klinowski J, Nogueira HIS
Acta Crystallographica Section E: Structure Reports Online, 2005, 3, i28-i31.


Integrated Microwave Assisted Synthesis and Solid-Supported Reagents
Baxendale IR, Lee A-L, Ley SV
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The energy landscape as a unifying theme in molecular science.
Wales DJ
Philos Trans A Math Phys Eng Sci, 2005, 1827, 357-375. DOI: 10.1098/rsta.2004.1497


Symmetry and density functionals
Wales DJ
MOL PHYS, 2005-01, 02-Mar, 269-271. DOI: 10.1080/00268970512331317318


Intermolecular forces and clusters: Contributions in honour of anthony stone
Wales DJ
Structure and Bonding, 2005, ix-xiii.


Global minima for water clusters (H2O)n, n<21, described by a five- site empirical potential
James T, Wales DJ, Hernández-Rojas J
Chem. Phys. Lett., 2005, 302-307.


An ab initio study of tunneling splittings in the water trimer (7 pages)
Takahashi M, Watanabe Y, Taketsugu T, Wales DJ
J. Chem. Phys., 2005, -.


Reactions of Sn(NMe2)2 with primary aryl phosphides, ArPH-: Synthesis and structures of the heteroleptic cages {(PhP-PPh)Sn(μ-PPh)}2(Na-PMDETA)4 and [{Sn(μ3-Ppy)}2{Sn(μ3,μ1- pyP-Ppy)}3]
García F, Hopkins AD, Kowenicki RA, McPartlin M, Pask CM, Stead ML, Woods AD, Wright DS
Organometallics, 2005, 8, 1813-1818.


Polymer crystallization driven by anisotropic interactions
Hu WB, Frenkel D
ADV POLYM SCI, 2005, 1-35. DOI: 10.1007/12_011


Oriented primary crystal nucleation in lamellar diblock copolymer systems.
Hu W, Frenkel D
Faraday Discuss, 2005, 253-260.


Numerical simulation of crystal nucleation in colloids
Auer S, Frenkel D
ADV POLYM SCI, 2005, 149-208. DOI: 10.1007/b99429


Submicron patterning of Co colloid catalyst for growth of vertically aligned carbon nanotubes
Golokvo VB, Li HW, Kleinsorge B, Hofmann S, Geng J, Cantoro M, Yang Z, Jefferson DA, Johnson BFG, Huck WTS, Robertson J
Nanotechnology, 2005, 9, 1636-1640.


The effect of heat-treatment on electrolytic manganese dioxide: A H-2 and Li-6 magic angle spinning NMR study
Paik Y, Bowden W, Richards T, Grey CP
J ELECTROCHEM SOC, 2005, 8, A1539-A1547. DOI: 10.1149/1.1943607


Oxynitrides as electrode materials for lithium-ion batteries - Characterization and performance of Li7.9MnN3.2O1.6
Cabana J, Dupre N, Grey CP, Subias G, Caldes MT, Marie AM, Palacin MR
J ELECTROCHEM SOC, 2005, 11, A2246-A2255.


High field multinuclear NMR investigation of the SEI layer in lithium rechargeable batteries
Meyer BM, Leifer N, Sakamoto S, Greenbaum SG, Grey CP
ELECTROCHEM SOLID ST, 2005, 3, A145-A148. DOI: 10.1149/1.1854117


Rational design of new bifunctional inhibitors of type II dehydroquinase
Toscano MD, Stewart KA, Coggins JR, Lapthorn AJ, Abell C
ORG BIOMOL CHEM, 2005, 17, 3102-3104. DOI: 10.1039/b57156a


Pantothenate biosynthesis in higher plants
Coxon KM, Chakauya E, Ottenhof HH, Whitney HM, Blundell TL, Abell C, Smith AG
BIOCHEMICAL SOCIETY TRANSACTIONS, 2005, 743-746.


The crystal structure of Escherichia coli ketopantoate reductase with NADP(+) bound
Lobley CMC, Ciulli A, Whitney HM, Williams G, Smith AG, Abell C, Blundell TL
BIOCHEMISTRY, 2005, 25, 8930-8939.


The oxidation of NiAl: What can we learn from ab initio calculations?
Finnis MW, Lozovoi AY, Alavi A
ANNU REV MATER RES, 2005, 167-207. DOI: 10.1146/annurev.matsci.35.101503.091652


An ab initio study of titanium tetra-iso-propoxide (TTIP) adsorption mechanism on a Si(100) surface
Palma A, Alavi A
COMPUTATIONAL MATERIALS SCIENCE, 2005, 01-Mar, 244-249. DOI: 10.1016/j.commatsci.2004.12.051


Groups 1 and 11: The alkali and coinage metals
Boss SR, Wheatley AEH
Organometallic Chemistry, 2005, 39-60.