the goodman group this list is a product of research in the Goodman Group;
it is not the official department of chemistry list of
academics or academic publications
university of cambridge  


List papers in: all subjects | Biological | Materials | Physical | Synthesis | Theory, Modelling and Informatics
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
Physical Review Letters 2005, 95, 266102-


Novel Structural Motifs In Clusters Of Dipolar Spheres: Knots, Links, And Coils.
Miller MA, Wales DJ
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical 2005, 109, 23109-23112 DOI: 10.1021/jp0549632


Global Optimization And Folding Pathways Of Selected Alpha-Helical Proteins.
Carr JM, Wales DJ
Journal of Chemical Physics 2005, 123, 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
Journal of the American Chemical Society 2005, 127, 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
Journal of Geophysical Research 2005, 110, - 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
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical 2005, 109, 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
International Journal of Clinical Pharmacology and Therapeutics 2005, 43, 595-596


Quantum Delocalization Of Hydrogen In The Li2Nh Crystal.
Zhang C, Dyer M, Alavi A
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical 2005, 109, 22089-22091 DOI: 10.1021/jp054961h


One-Dimensional Zinc-Based Coordination Polymers Incorporating Cyanate Anions.
Bond AD, McKenzie CJ
Acta Crystallographica Section C: Crystal Structure Communications 2005, 61, m519-m522 DOI: 10.1107/S0108270105033962


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
Journal of the American Chemical Society 2005, 127, 16701-16712 DOI: 10.1021/ja0549749


A Combinatorial Approach To The Electron Correlation Problem
Thom AJW, Alavi A
Journal of Chemical Physics 2005, 123, - 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
Organic and Biomolecular Chemistry 2005, 3, 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, 17, 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
Chemical Communications 2005, , 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
Chemical Physics Letters 2005, 416, 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
Industrial and Engineering Chemistry Research 2005, 44, 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
Journal of Molecular Structure 2005, 754, 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
Journal of Medicinal Chemistry 2005, 48, 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
Crystal Growth and Design 2005, 5, 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, 38, 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 Crystallographica Section E: Structure Reports Online 2005, 61, M2247-M2250 DOI: 10.1107/S1600536805031806


Energy Landscapes And Properties Of Biomolecules.
Wales DJ
Physical Biology 2005, 2, 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, 8, 1060-1062 DOI: 10.1016/j.inoche.2005.08.010


Solvothermal Synthesis Of New Metal Organic Framework Structures In The Zinc-Terephthalic Acid-Dimethyl Formamide System
Clausen HF, Poulsen RD, Bond AD, Chevallier MAS, Iversen BB
Journal of Solid State Chemistry 2005, 178, 3342-3351 DOI: 10.1016/j.jssc.2005.08.013


(1,8-Dinitro-3,6,10,13,16,19-Hexaazabicyclo[6.6.6]Icosane)Cobalt(Iii) Tribromide
Mortensen LK, Bond AD, McKenzie CJ
Acta Crystallographica Section E: Structure Reports Online 2005, 61, M2402-M2404 DOI: 10.1107/S1600536805034094


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
Chemical Communications 2005, , 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: the ACS journal of surfaces and colloids 2005, 21, 10082-10088 DOI: 10.1021/la050256o


Design And Synthesis Of Aromatic Inhibitors Of Anthranilate Synthase.
Payne RJ, Bulloch EM, Abell AD, Abell C
Organic and Biomolecular Chemistry 2005, 3, 3629-3635 DOI: 10.1039/b510633h


Pore Nucleation In Mechanically Stretched Bilayer Membranes.
Wang ZJ, Frenkel D
Journal of Chemical Physics 2005, 123, 154701- DOI: 10.1063/1.2060666


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
Chemical Communications 2005, , 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
Angewandte Chemie International Edition 2005, 44, 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
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical 2005, 109, 18310-18315 DOI: 10.1021/jp051433x


Occurrence Of Pharmaceutically Acceptable Anions And Cations In The Cambridge Structural Database
Haynes DA, Jones W, Motherwell WDS
Journal of Pharmaceutical Sciences 2005, 94, 2111-2120


Synthesis Of Alkaloid Natural Products Using Solid-Supported Reagents And Scavengers
Baxendale IR, Ley SV
Current Organic Chemistry 2005, 9, 1521-1534


Preferred Orientation In Filtercakes Of Kaolinite.
Perdigon-Aller AC, Aston M, Clarke SM
Journal of Colloid and Interface Science 2005, 290, 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
Inorganic Chemistry Communications 2005, 8, 924-927 DOI: 10.1016/j.inoche.2005.06.029


Diagnosing Broken Ergodicity Using An Energy Fluctuation Metric.
de Souza VK, Wales DJ
Journal of Chemical Physics 2005, 123, 134504- DOI: 10.1063/1.2035080


Simulation Of Colloidal Crystallization On Finite Structured Templates.
Cacciuto A, Frenkel D
Physical Review E: Statistical, Nonlinear, and Soft Matter Physics 2005, 72, 041604-


Effect Of A-Site Cation Radius On Ordering Of Bx6 Octahedra In (K,Na)Mgf3 Perovskite
Martin CD, Chaudhuri S, Grey CP, Parise JB
American Mineralogist: an international journal of earth and planetary materials 2005, 90, 1522-1533 DOI: 10.2138/am.2005.1693


Organic Ammonium Halides As Analogues Of Main-Group Amide/Imide Complexes In The Solid State: Extension Of Ring-Laddering And Ring-Stacking Principles
Bond AD
Coordination Chemistry Reviews 2005, 249, 2035-2055 DOI: 10.1016/j.ccr.2005.03.018


Pathways For Dissociative Ethane Chemisorption On Pt{110} (1X2) Using Density Functional Theory
Anghel AT, Wales DJ, Jenkins SJ, King DA
Chemical Physics Letters 2005, 413, 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
Journal of Chemical Physics 2005, 123, - 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
Organic and Biomolecular Chemistry 2005, 3, 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
Inorganic Chemistry: including bioinorganic chemistry 2005, 44, 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
Organic Letters 2005, 7, 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
Journal of the American Chemical Society 2005, 127, 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
Organic and Biomolecular Chemistry 2005, 3, 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
Organic and Biomolecular Chemistry 2005, 3, 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: a European journal of chemical physics and physical chemistry 2005, 6, 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: a European journal of chemical physics and physical chemistry 2005, 6, 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
Angewandte Chemie International Edition 2005, 44, 5729-5733 DOI: 10.1002/anie.200501198


All Possible Permutations
Klinowski J, Paz FA, Bell R
Chemistry and Industry 2005, , 24-27


Virtual-Move Parallel Tempering.
Coluzza I, Frenkel D
ChemPhysChem: a European journal of chemical physics and physical chemistry 2005, 6, 1779-1783 DOI: 10.1002/cphc.200400629


Quantum Diffusion Of Hydrogen And Isotopes In Metals.
Dyer M, Zhang C, Alavi A
ChemPhysChem: a European journal of chemical physics and physical chemistry 2005, 6, 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
Surface Science 2005, 589, 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
Journal of Chemical Theory and Computation 2005, 1, 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 Science and Technology 2005, 39, 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
Journal of Solid State Chemistry 2005, 178, 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, 176, 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
ACS National Meeting Book of Abstracts 2005, 230, U2960-U2961


Directionality In Supramolecular Polymer Architectures
Scherman OA, Sijbesma RP, Meijer EW
ACS National Meeting Book of Abstracts 2005, 230, U4262-U4262


Solid State Nmr And Microstructure Studies Of Licoo2 Nanoparticle
Grey CP, Chen HL
ACS National Meeting Book of Abstracts 2005, 230, U2111-U2111


Nmr Studies Of Structure And Dynamics In Perovskites And Related Materials
Palumbo JL, Holmes L, Peng LM, Grey CP
ACS National Meeting Book of Abstracts 2005, 230, 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
ACS National Meeting Book of Abstracts 2005, 230, 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
Angewandte Chemie International Edition 2005, 44, 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
Chemical Physics Letters 2005, 412, 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, 38, 7214-7218 DOI: 10.1021/ma0501287


Structural Chemistry And Magnetic Properties Of Nd2Baliruo7
Rodgers JA, Battle PD, Grey CP, Sloan J
Chemistry of Materials 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
Inorganic Chemistry: including bioinorganic chemistry 2005, 44, 5981-5983 DOI: 10.1021/ic050768q


Squeezing The [Cu-Oh...H2O-Cu]3+ Bridge By Cryptate Encapsulation.
Bond AD, Derossi S, Jensen F, Larsen FB, McKenzie CJ, Nelson J
Inorganic Chemistry: including bioinorganic chemistry 2005, 44, 5987-5989 DOI: 10.1021/ic0505091


Synthesis Of The Ef Fragment Of Spongistatin 1
Kawahara S, Gaunt MJ, Scolaro A, Yamanoi S, Ley SV
Synlett: accounts and rapid communications in synthetic organic chemistry 2005, , 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
Journal of Organic Chemistry 2005, 70, 6616-6622 DOI: 10.1021/jo0505369


Characterization Of High Molecular Weight Compounds In Urban Atmospheric Particles
Samburova V, Zenobi R, Kalberer M
Atmospheric Chemistry and Physics 2005, 5, 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, 7, 538-543 DOI: 10.1039/b507408h


Dynamic Covalent And Supramolecular Direction Of The Synthesis And Reassembly Of Copper(I) Complexes.
Schultz D, Nitschke JR
Proceedings of the National Academy of Sciences of USA 2005, 102, 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 Transactions: an international journal of inorganic chemistry 2005, , 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
Chemical Communications 2005, , 3733-3735 DOI: 10.1039/b504686f


Universal Features Of Localized Eigenstates In Disordered Systems
Ludlam JJ, Taraskin SN, Elliott SR, Drabold DA
Journal of Physics: Condensed Matter 2005, 17, L321-L327 DOI: 10.1088/0953-8984/17/30/L01


[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 Crystallographica Section E: Structure Reports Online 2005, 61, 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
Physical Review E: Statistical, Nonlinear, and Soft Matter Physics 2005, 72, - 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
Biochemical Society Transactions 2005, 33, 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
Journal of Bacteriology 2005, 187, 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
Biochemical Society Transactions 2005, 33, 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
Journal of Chemical Physics 2005, 123, - 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 Transactions: an international journal of inorganic chemistry 2005, , 2355-2364 DOI: 10.1039/b503650j


Cascade Complexation: A Single Cyano Bridge Links A Pair Of Cu(Ii) Cations.
Bond AD, Derossi S, Harding CJ, McInnes EJ, McKee V, McKenzie CJ, Nelson J, Wolowska J
Dalton Transactions: an international journal of inorganic chemistry 2005, , 2403-2409 DOI: 10.1039/b504916d


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
Chemical Physics Letters 2005, 410, 404-409 DOI: 10.1016/j.cplett.2005.05.075


First-Principles Study Of Superabundant Vacancy Formation In Metal Hydrides.
Zhang C, Alavi A
Journal of the American Chemical Society 2005, 127, 9808-9817 DOI: 10.1021/ja050475w


Exploring The Energy Landscape
Wales DJ
International Journal of Modern Physics B 2005, 19, 2877-2885


Competition Between Receptors In Dynamic Combinatorial Libraries: Amplification Of The Fittest?
Corbett PT, Sanders JKM, Otto S
Journal of the American Chemical Society 2005, 127, 9390-9392 DOI: 10.1021/ja0509026


Development Of Methods Suitable For Natural Product Synthesis: The Azadirachtin Story
Ley SV
Pure and Applied Chemistry 2005, 77, 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
Physical Review B: Condensed Matter and Materials Physics 2005, 72, - 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
Physical Review B: Condensed Matter and Materials Physics 2005, 72, - 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
Physical Review B: Condensed Matter and Materials Physics 2005, 72, - DOI: 10.1103/PhysRevB.72.012201


The Symmetry And Structure Of Crystalline Surfaces
Pratt SJ, Jenkins SJ, King DA
Surface Science 2005, 585, 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, 169, 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, 169, 256-261 DOI: 10.1016/j.cpc.2005.03.059


Nucleation In Suspensions Of Anisotropic Colloids
Schilling TA, Frenkel D
Computer Physics Communications 2005, 169, 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, 169, 192-196 DOI: 10.1016/j.cpc.2005.03.043


Second-Sphere Coordination In Anion Binding: Sodium Hexaamminecobalt(Iii) Tetrakis(4-Fluorobenzoate) Monohydrate.
Sharma RP, Bala R, Sharma R, Bond AD
Acta Crystallographica Section C: Crystal Structure Communications 2005, 61, m356-m358 DOI: 10.1107/S0108270105018500


Mu(2)-Bicarbonato-Kappa(2) O,O ')[Mu(2)-1,4,8,11,14,18,23,27-Octaaza-6,16,25(1,3)- Tribenzenabicyclo[9.9.9]Nona-Cosaphane]Dicopper(Ii) Triperchlorate Acetonitrile Solvate
Derossi S, Bond AD, McKenzie CJ, Nelson J
Acta Crystallographica Section E: Structure Reports Online 2005, 61, M1379-M1382 DOI: 10.1107/S1600536805018581


Diastereoselective Amplification Of An Induced-Fit Receptor From A Dynamic Combinatorial Library
Corbett PT, Tong LH, Sanders JKM, Otto S
Journal of the American Chemical Society 2005, 127, 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
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical 2005, 109, 12222-12226 DOI: 10.1021/jp0503718


Novel Monte Carlo Scheme For Systems With Short-Ranged Interactions.
Boulougouris GC, Frenkel D
Journal of Chemical Physics 2005, 122, 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
Chemical Communications 2005, , 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
Organic and Biomolecular Chemistry 2005, 3, 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
Journal of Chemical Physics 2005, 122, 234505- DOI: 10.1063/1.1938192


Finding Pathways Between Distant Local Minima.
Carr JM, Trygubenko SA, Wales DJ
Journal of Chemical Physics 2005, 122, 234903- DOI: 10.1063/1.1931587


Modeling Flexible Amphiphilic Bilayers: A Solvent-Free Off-Lattice Monte Carlo Study.
Wang ZJ, Frenkel D
Journal of Chemical Physics 2005, 122, 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
Chemistry of Materials 2005, 17, 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: accounts and rapid communications in synthetic organic chemistry 2005, , 1490-1490


Shape-Memory Nanoparticles From Inherently Non-Spherical Polymer Colloids.
Yang Z, Huck WT, Clarke SM, Tajbakhsh AR, Terentjev EM
Nature Materials 2005, 4, 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 Crystallographica Section E: Structure Reports Online 2005, 61, 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
Environmental Science and Technology (Washington) 2005, 39, 4213-4219


Correlating Fast And Slow Chemical Shift Spinning Sideband Patterns In Solid-State Nmr.
Orr RM, Duer MJ, Ashbrook SE
Journal of Magnetic Resonance 2005, 174, 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 Crystallographica Section B: Structural Science 2005, 61, 263-279 DOI: 10.1107/S0108768105013340


Surface And Bulk Dissolution Properties, And Selectivity Of Dna-Linked Nanoparticle Assemblies.
Lukatsky DB, Frenkel D
Journal of Chemical Physics 2005, 122, 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 Materialia 2005, 53, 2957-2968 DOI: 10.1016/j.actamat.2005.03.010


Second-Sphere Coordination In Anion Binding: Cis-Diazidobis(Ethylenediamine-Kappa(2)N,N')Cobalt(Iii) Picrate.
Sharma RP, Sharma R, Bala R, Bond AD
Acta Crystallographica Section C: Crystal Structure Communications 2005, 61, m272-m274 DOI: 10.1107/S0108270105011960


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, 61, 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
Angewandte Chemie International Edition 2005, 44, 3456-3459 DOI: 10.1002/anie.200500340


Xna ‡(Xylo Nucleic Acid): A Summary And New Derivatives
Babu BR, Raunak, Raunak, Poopeiko NE, Juhl M, Bond AD, Parmar VS, Wengel J
European Journal of Organic Chemistry 2005, , 2297-2321 DOI: 10.1002/ejoc.200500023


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
Journal of the American Chemical Society 2005, 127, 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: the ACS journal of surfaces and colloids 2005, 21, 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 Transactions: an international journal of inorganic chemistry 2005, , 1764-1773 DOI: 10.1039/b502200b


Inhibition Studies On Salicylate Synthase.
Payne RJ, Kerbarh O, Miguel RN, Abell AD, Abell C
Organic and Biomolecular Chemistry 2005, 3, 1825-1827 DOI: 10.1039/b503800f


Origin And Activity Of Oxidized Gold In Water-Gas-Shift Catalysis.
Liu ZP, Jenkins SJ, King DA
Physical Review Letters 2005, 94, 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: accounts and rapid communications in synthetic organic chemistry 2005, , 1291-1295 DOI: 10.1055/s-2005-865233


Rate Of Homogeneous Crystal Nucleation In Molten Nacl.
Valeriani C, Sanz E, Frenkel D
Journal of Chemical Physics 2005, 122, 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
Advanced Materials 2005, 17, 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, 7, 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
Chemistry of Materials 2005, 17, 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
Chemistry of Materials 2005, 17, 2386-2394 DOI: 10.1021/cm047779m


Pharmaceutical Cocrystallization: Engineering A Remedy For Caffeine Hydration
Trask AV, Motherwell WDS, Jones W
Crystal Growth and Design 2005, 5, 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
Journal of Combinatorial Chemistry 2005, 7, 385-397 DOI: 10.1021/cc049832+


Formation Of 4-Aminopyrimidines Via The Trimerization Of Nitriles Using Focused Microwave Heating.
Baxendale IR, Ley SV
Journal of Combinatorial Chemistry 2005, 7, 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
Crystal Growth and Design 2005, 5, 1023-1033 DOI: 10.1021/cg049651n


Monte Carlo Sampling Of A Markov Web
Boulougouris GC, Frenkel D
Journal of Chemical Theory and Computation 2005, 1, 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, 350, 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, 69, A765-A765


Detection Of Covalent Intermediates Formed In The Reaction Of 4-Amino-4-Deoxychorismate Synthase.
Bulloch EM, Abell C
ChemBioChem: a European journal of chemical biology 2005, 6, 832-834 DOI: 10.1002/cbic.200400385


Second-Sphere Coordination In Anion Binding: Trans-Bis(Ethylenediamine-Kappa N-2,N ')Dinitrocobalt(Iii) Periodate
Sharma RP, Sharma R, Bala R, Bond AD
Acta Crystallographica Section E: Structure Reports Online 2005, 61, M997-M1000 DOI: 10.1107/S1600536805012274


Total Synthesis Of Antascomicin B.
Brittain DE, Griffiths-Jones CM, Linder MR, Smith MD, McCusker C, Barlow JS, Akiyama R, Yasuda K, Ley SV
Angewandte Chemie International Edition 2005, 44, 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, 308, 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
Chemical Communications 2005, , 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
Chemical Communications 2005, , 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
Journal of Medicinal Chemistry 2005, 48, 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
Chemistry of Materials 2005, 17, 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
Environmental Science and Technology (Washington) 2005, 39, 2668-2678


Modeling The Phase Diagram Of Carbon.
Ghiringhelli LM, Los JH, Meijer EJ, Fasolino A, Frenkel D
Physical Review Letters 2005, 94, 145701-


Ab Initio Molecular Dynamics Simulation Of The Aqueous Ru2+/Ru3+ Redox Reaction: The Marcus Perspective.
Blumberger J, Sprik M
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical 2005, 109, 6793-6804 DOI: 10.1021/jp0455879


Stresses Inside Critical Nuclei.
Cacciuto A, Frenkel D
The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces and Biophysical 2005, 109, 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, 24, 1813-1818 DOI: 10.1021/om049177i


Structural Arrest In An Ideal Gas.
van Ketel W, Das C, Frenkel D
Physical Review Letters 2005, 94, 135703-


A Molecular Dynamics Study Of The Hydroxyl Radical In Solution Applying Self-Interaction-Corrected Density Functional Methods.
VandeVondele J, Sprik M
Physical Chemistry Chemical Physics 2005, 7, 1363-1367


4-Methyl-3,5-Dinitrobenzoic Acid-Dimethyl Sulfoxide (1/1)
Trask AV, Abthorpe M, Jones W
Acta Crystallographica Section E: Structure Reports Online 2005, 61, O1100-O1102 DOI: 10.1107/S1600536805008779


Organic Chemistry In Ionic Liquids Using Non-Thermal Energy-Transfer Processes
Habermann J, Ponzi S, Ley SV
Mini - Reviews in Organic Chemistry 2005, 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
Advanced Synthesis and Catalysis 2005, 347, 647-654 DOI: 10.1002/adsc.200404331


Protonated Water Clusters Described By An Empirical Valence Bond Potential
James T, Wales DJ
Journal of Chemical Physics 2005, 122, - DOI: 10.1063/1.1869987


Stacked Clusters Of Polycyclic Aromatic Hydrocarbon Molecules
Rapacioli M, Calvo F, Spiegelman F, Joblin C, Wales DJ
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 2005, 109, 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
Journal of Chemical Physics 2005, 122, - 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-Asymmetry 2005, 16, 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-Asymmetry 2005, 16, 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-Asymmetry 2005, 16, 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
ACS National Meeting Book of Abstracts 2005, 229, U1107-U1107


New Architectures Arising From Complementary Quadruple Hydrogen Bonding Motifs.
Scherman OA, Sijbesma RP, Meijer EW
ACS National Meeting Book of Abstracts 2005, 229, 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
ACS National Meeting Book of Abstracts 2005, 229, U802-U802


Electrochemistry In A Very Small Cell: A Computational Approach.
Sprik M, Blumberger J, Tateyama Y
ACS National Meeting Book of Abstracts 2005, 229, U766-U766


Applying Nmr Methodology To The Study Of Paramagnetic Soil Minerals.
Grey CP, Nielsen UG, Paik Y, Phillips B, Reeder RJ, Schoonen M
ACS National Meeting Book of Abstracts 2005, 229, 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, 24, 563-569 DOI: 10.1016/j.poly.2005.01.002


Non-Bonded O Center Dot Center Dot Center Dot S Contacts And O-H Center Dot Center Dot Center Dot S Hydrogen Bonds In Isomeric Hydroxyphenyl-1,3-Dithianes
Ganguly NC, Datta M, Ghosh K, Bond AD
CrystEngComm 2005, 7, 210-215 DOI: 10.1039/b501481f


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-Asymmetry 2005, 16, 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: accounts and rapid communications in synthetic organic chemistry 2005, , 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: accounts and rapid communications in synthetic organic chemistry 2005, , 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
Physical Review Letters 2005, 94, 086401-


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
Journal of Molecular Structure 2005, 737, 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, 222, 65-71 DOI: 10.1002/masy.200550406


3,5-Dinitrobenzoic Acid-Dimethyl Sulfoxide (1/1)
Abthorpe M, Trask AV, Jones W
Acta Crystallographica Section E: Structure Reports Online 2005, 61, O609-O611 DOI: 10.1107/S1600536805003818


Pathways For Dissociative Methane Chemisorption On Pt{110}-(1X2)
Anghel AT, Wales DJ, Jenkins SJ, King DA
Physical Review B: Condensed Matter and Materials Physics 2005, 71, - 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
Inorganica Chimica Acta 2005, 358, 927-932 DOI: 10.1016/j.ica.2004.10.017


Monte Carlo Study Of Hard Pentagons.
Schilling T, Pronk S, Mulder B, Frenkel D
Physical Review E: Statistical, Nonlinear, and Soft Matter Physics 2005, 71, 036138-


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, 14, 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
Nature Materials 2005, 4, 216-219 DOI: 10.1038/nmat1332


N,N-Bis(2-Pyridiniomethyl)Glycine Diperchlorate
Nielsen A, Bond AD, McKenzie CJ
Acta Crystallographica Section E: Structure Reports Online 2005, 61, O516-O517 DOI: 10.1107/S1600536805002503


Meso-1,2-Bis(Pyridin-2-Yl)Ethane-1,2-Diol
Bjernemose JK, Bond AD
Acta Crystallographica Section E: Structure Reports Online 2005, 61, O741-O742 DOI: 10.1107/S1600536805005222


Chloro[N,N '-Dimethyl-N,N '-Bis(2-Pyridylmethyl)-Ethane-1, 2-Diamine]Oxovanadium(Iv) Perchlorate
Egdal RK, Bond AD, McKenzie CJ
Acta Crystallographica Section E: Structure Reports Online 2005, 61, M412-M413 DOI: 10.1107/S1600536805002692


Acetato(Methanol)[N-Phenyl-N,N-Bis(2-Pyridylmethyl)Amine]Copper(Ii) Hexafluorophosphate
Nielsen A, Bond AD, McKenzie CJ
Acta Crystallographica Section E: Structure Reports Online 2005, 61, M478-M480 DOI: 10.1107/S160053680500348X


2,3-Bis(2-Cyanoethylsufanyl)-6,7-Bis(Methyl-Sulfanyl)Tetrathiafulvalene
Bond AD, Jeppesen JO
Acta Crystallographica Section E: Structure Reports Online 2005, 61, O765-O766 DOI: 10.1107/S1600536805005489


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
Journal of Chemical Physics 2005, 122, - DOI: 10.1063/1.1854123


Force Barriers For Membrane Tube Formation.
Koster G, Cacciuto A, Derényi I, Frenkel D, Dogterom M
Physical Review Letters 2005, 94, 068101-


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: accounts and rapid communications in synthetic organic chemistry 2005, , 481-484 DOI: 10.1055/s-2005-862361


Discussion
Clary DC, Wales DJ, Schon JC, Wolynes PG
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 2005, 363, 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
Journal of Molecular Biology 2005, 346, 331-344 DOI: 10.1016/j.jmb.2004.11.044


A Vanadium-Promoted C-N Bond Cleavage
Egdal RK, Larsen FB, Bond AD, McKenzie CJ
Inorganica Chimica Acta 2005, 358, 376-382 DOI: 10.1016/j.ica.2004.09.004


Giant Contrast Reversal In Scanning Tunnelling Microscopy Of Zincporphyrin Monolayers On Graphite
Guo Q, Yin J, Palmer RE, Bampos N, Sanders JKM
Chemical Physics Letters 2005, 402, 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
Organic and Biomolecular Chemistry 2005, 3, 274-280 DOI: 10.1039/b411350k


Self-Assembly Of The Octanuclear Cluster [Cu8(Oh)10(Nh2(Ch2)2Ch3)12]6+ And The One-Dimensional N-Propylcarbamate-Linked Coordination Polymer {[Cu(O2Cnh(Ch2)2Ch3)(Nh2(Ch2)2Ch3)3](Clo4)}N.
Bramsen F, Bond AD, McKenzie CJ, Hazell RG, Moubaraki B, Murray KS
Chemistry: A European Journal 2005, 11, 825-831 DOI: 10.1002/chem.200400555


The Total Synthesis Of The Annonaceous Acetogenin 10-Hydroxyasimicin.
Nattrass GL, Díez E, McLachlan MM, Dixon DJ, Ley SV
Angewandte Chemie International Edition 2005, 44, 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
Chemical Communications 2005, , 198-200 DOI: 10.1039/b413488e


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, 7, 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
Inorganic Chemistry: including bioinorganic chemistry 2005, 44, 122-132 DOI: 10.1021/ic048967h


Archetypal Energy Landscapes: Dynamical Diagnosis
Despa F, Wales DJ, Berry RS
Journal of Chemical Physics 2005, 122, - 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
Organic and Biomolecular Chemistry 2005, 3, 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
Chemical Communications 2005, , 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
Chemical Communications 2005, , 880-882 DOI: 10.1039/b416980h


Preparation And Characterisation Of Li-Al-Glycine Layered Double Hydroxides (Ldhs)-Polymer Nanocomposites
Kottegoda NS, Jones W
2005, 222, 65-71


Crystal Engineering Of Organic Cocrystals By The Solid-State Grinding Approach
Trask AV, Jones W
Topics in Current Chemistry 2005, 254, 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: accounts and rapid communications in synthetic organic chemistry 2005, , 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
Physical Review B: Condensed Matter and Materials Physics 2005, 71, - DOI: 10.1103/PhysRevB.71.014202


Theoretical Stoichiometry And Surface States Of A Semi-Heusler Alloy
Jenkins SJ
Lecture Notes in Physics 2005, 678, 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: an international journal of inorganic chemistry 2005, , 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, 88, 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
Journal of Chemical Physics 2005, 122, 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 Discussions 2005, 130, 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, 20, 894-900 DOI: 10.1039/b504563k


Characterization Of Polymers In Nanometer Sized Atmospheric Aerosol Particles
Kalberer M, Sax M, Samburova V
Chimia 2005, 59, 43-43


The 40Th Euchem BüRgenstock Conference On Stereochemistry BüRgenstock (Switzerland), April 16-22, 2005
Nitschke JR
Chimia 2005, 59, 366-371


Inclusion Of C-60 Into An Adjustable Porphyrin Dimer Generated By Dynamic Disulfide Chemistry
Kieran AL, Pascu SI, Jarrosson T, Sanders JKM
Chemical Communications 2005, , 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
Chemical Communications 2005, , 1842-1844 DOI: 10.1039/b418811j


Cation-Reinforced Donor-Acceptor Pseudorotaxanes
Pascu SI, Jarrosson T, Naumann C, Otto S, Kaiser G, Sanders JKM
New Journal of Chemistry 2005, 29, 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 Journal of Chemistry 2005, 29, 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, 12, 363-375 DOI: 10.1002/chem.200500281


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, 33, 113-125 DOI: 10.1016/j.progsolidstchem.2005.11.033


Magic-Angle Spinning: A Historical Perspective
Hennel JW, Klinowski J
Topics in Current Chemistry 2005, 246, 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, 61, i28-i31 DOI: 10.1107/S1600536805003557


Integrated Microwave Assisted Synthesis And Solid-Supported Reagents
Baxendale IR, Lee A-L, Ley SV
2005, , 133-174


The Energy Landscape As A Unifying Theme In Molecular Science.
Wales DJ
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 2005, 363, 357-375 DOI: 10.1098/rsta.2004.1497


Symmetry And Density Functionals
Wales DJ
Molecular Physics: an international journal in the field of chemical physics 2005, 103, 269-271 DOI: 10.1080/00268970512331317318


Intermolecular Forces And Clusters: Contributions In Honour Of Anthony Stone
Wales DJ
Structure and Bonding 2005, 116, 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
2005, 415, 302-307


An Ab Initio Study Of Tunneling Splittings In The Water Trimer (7 Pages)
Takahashi M, Watanabe Y, Taketsugu T, Wales DJ
2005, 123, -


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, 24, 1813-1818 DOI: 10.1021/om049177i


Polymer Crystallization Driven By Anisotropic Interactions
Hu WB, Frenkel D
Advances in Polymer Science 2005, 191, 1-35 DOI: 10.1007/12_011


Oriented Primary Crystal Nucleation In Lamellar Diblock Copolymer Systems.
Hu W, Frenkel D
Faraday Discussions 2005, 128, 253-260


Numerical Simulation Of Crystal Nucleation In Colloids
Auer S, Frenkel D
Advances in Polymer Science 2005, 173, 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, 16, 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
Journal of Electrochemical Society 2005, 152, 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
Journal of Electrochemical Society 2005, 152, 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
Electrochemical and Solid-State Letters 2005, 8, 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
Organic and Biomolecular Chemistry 2005, 3, 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, 33, 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, 44, 8930-8939


The Oxidation Of Nial: What Can We Learn From Ab Initio Calculations?
Finnis MW, Lozovoi AY, Alavi A
Annual Review of Materials Research 2005, 35, 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, 33, 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, 32, 39-60


Two New Cobalt-Zinc Orthophosphate Monohydrates: Hydrothermal Synthesis, Crystal Structures And Thermal Investigation.
Sørensen MB, Hazell RG, Bentien A, Bond AD, Jensen TR
Dalton Transactions: an international journal of inorganic chemistry 2005, , 598-606 DOI: 10.1039/b412473a


Synthesis Of A Simplified Analogue Of Eleutherobin Via A Claisen Rearrangement And Ring Closing Metathesis Strategy.
Chiang GC, Bond AD, Ayscough A, Pain G, Ducki S, Holmes AB
Chemical Communications 2005, , 1860-1862 DOI: 10.1039/b413426e


Ring-Laddering And Ring-Stacking: Unifying Concepts In The Structural Chemistry Of Organic Ammonium Halides
Bond AD
Crystal Growth and Design 2005, 5, 755-771 DOI: 10.1021/cg0497501


Dipotassium Hexakis({2,2 '-[Ethane-1,2-Diylbis(Nitrilomethylidyne)]Diphenolatol Nickel(Ii)) Tetracyanonickelate(Ii) Methanol Hexasolvate Dihydrate
Skovsgaard S, Bond AD, McKenzie CJ
Acta Crystallographica Section E: Structure Reports Online 2005, 61, M135-M137 DOI: 10.1107/S160053680403154X



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department of chemistry University of Cambridge