TCM Publications in 2006

• J.M. ADAMS and M. WARNER "Spontaneous shears in smetic elastomers" Phys. Rev. E 73, 031706 (2006).
• S.E. AHNERT and M.C. PAYNE "All possible bipartite positive-operator-value measurements of two-photon polarization states" Phys. Rev. A 73, 02233 (2006).
• S.E. AHNERT, K. WILLBRAND, F.C.S. BROWN and T.M.A. FINK "Unbiased pattern detection in microarry data series" Bioinformatics 22, 1471-1476 (2006).
• S.E. ASHBROOK, L. LE POLLES, R. GAUTIER, C.J. PICKARD and R.I. WALTON "Na-23 multiple-quantum MAS NMR of the perovskites NaNb03 and NaTa03" Phys. Chem. Chem. Phys. 8, 3423-3431 (2006).
• N.R. COOPER, E.H. REZAYI and S.H. SIMON "Vortex lattices in rotating atomic Bose gases with non-local interactions" Sol. Stat. Commun. 140, 61 (2006).
• D. CORBETT and M. WARNER "Nonlinear photoresponse of disordered elastomers" Phys. Rev. Letters 96, 237802 (2006).
• S. COX, E. ROSTEN, J.C. CHAPMAN, S. KOS, MJ. CALDERON, D.J. KANG, P.B. LITTLEWOOD, P.A. MIDGLEY and N.D. MATHUR "Strain control of supperlattice implies weak charge-lattice coupling in La0.5Ca0.5Mn03" Phys. Rev. B 73, 132401 (2006).
• A. CHIN and M. TURLAKOV "Coherent-incoherent transition in the sub-Ohmic spin boson model" Phys. Rev. B 73, 75311 (2006).
• N.D. DRUMMOND and R.J. NEEDS "Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon" Phys. Rev. B 73, 024107 (2006).
• N.D. DRUMMOND, P. LOPEZ RIOS, A. MA, J.R. TRAIL, G.G. SPINK, M.D. TOWLER and R.J. NEEDS "Quantum Monte Carlo study of the Ne atom and the Ne+ ion" J. Chem. Phys. 124, 224104 (2006).
• P.R. EASTHAM, R.A. BLYTHE, A.J. BRAY and M.A. MOORE "Mechanism for the failure of the Edwards hypothesis in the Sherrington-Kirkpatrick spin glass" Phys. Rev. B 74, 020406 (2006).
• P.R. EASTHAM and P.B. LITTLEWOOD "Finite-size fluctuations and photon statistics near the polariton condensation transition in a single-mode microcavity" Phys. Rev. B 73, 85306 (2006).
• K.B. EFETOV, D.E. KHMELNITSKII, YU. N. OVCHINNIKOV and P.B.WIEGMANN "Anatoly Ivanovich Larkin" Physics Today 59, 88 (2006).
• V. FERRARI, J.M. PRUNEDA and E. ARTACHO "Density functionals and half-metallicity in La2/3Sr1/3Mn03" Physica Stat. Sol. A-App. Mat. Sci. 203, 1437-1441 (2006).
• P.Y. GHI, R.K. HARRIS, R.B. HAMMOND, C. MA, K.J. ROBERTS, J.R. YATES and C.J. PICKARD "Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide" Magn. Reson. Chem. 44, 325-333 (2006).
• I.G. GURTUBAY, N.D. DRUMMOND, M.D. TOWLER and R.J. NEEDS "Quantum Monte Carlo calculations of the dissociation energies of three-electron hemibonded radical cationic dimers" J. Chem. Phys. 124, 024318 (2006).
• R.K. HARRIS, S.A. JOYCE, C.J. PICKARD, S. CADARS and L. EMSLEY "Assigning carbon-13 NMR spectra to crystal structures by the INADEQUATE pulse sequence and first principles computation: a case study of two forms of testosterone" Phys. Chem. Chem. Phys. 8, 137-143 (2006).
• R.K. HARRIS, P.Y. GHI, R.B. HAMMOND, C.Y. MA, K.J. ROBERTS, J.R. YATES and C.J. PICKARD "Solid-state NMR and computational studies of 4-methyl-2-nitroacetanilide" Mag. Resonance in Chem. 44, 325-333 (2006).
• P.J. HASNIP and C.J. PICKARD "Electronic energy minimisation with ultrasoft pseudopotentials" Comp. Phys. Comm. 174, 24-29 (2006).
• P.D. HAYNES, C.-K. SKYLARIS, A.A. MOSTOFI and M.C. PAYNE "Elimination of basis set superposition error in linear-scaling density-functional calculations with local orbitals optimised in situ" Chem. Phys. Letters 422, 345-349 (2006).
• P.D. HAYNES, A.A. MOSTOFI, C.-K. SKYLARIS, and M.C. PAYNE "ONETEP: Linear-scaling density-functional theory with plane-waves" J. Phys. Conf. Ser. 26, 143-148 (2006).
• P.D. HAYNES, C.-K. SKYLARIS, A.A. MOSTOFI and M.C. PAYNE "ONETEP: Linear-scaling density-functional theory with local orbitals and plane waves" Phys. Stat. Sol (b) (2006).
• L. HEADY, M. FERNANDEZ-SERRA, R.L. MANCERA, S. JOYCE, A.R. VENKITARAMAN, E. ARTACHO, C.-K. SKYLARIS, L. COLOMBI CIACCHI and M.C. PAYNE "Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dyanmic simulations" J. Med. Chem. 49, 5141-5153 (2006).
• M. HRUSKA, S. KOS, S.A. CROOKER, A. SAXENA and D.L. SMITH "Effects of strain electric and magnetic fields on lateral electron-spin transport semiconductos epilayers" Phys. Rev. B 73, 075306 (2006).
• R. ILAN, N.R. COOPER and A. STERN "Longitudinal resistance of a quantum Hall system with a density gradient" Phys. Rev. B 73, 235333 (2006).
• J. KASPRZAK, M. RICHARD, S. KUNDERMANN, A. BAAS, P. JEAMBRUN, J. KEELING, F.M. MARCHETTI, M.H. SZYMANSKA, R. ANDRE, J.L. STAEHLI, V. SAVONA, P.B. LITTLEWOOD, B. DEVEAUD and LE SI DANG "Bose-Einstein condensation of exciton polaritons" Nature 443, 409 (2006).
• D.E. KHMELNITSKII and YU.N. OVCHINNIKOV "Preface about author A.L. Larkin in book Theory of Fluctuationsin superconductors" by A. Larkin and A. Varlamov (2006).
• S. KOMINEAS "A virial theorem for vortices in ferromagnetic elements" J. Phys. A Math. Gen. 39, 5669-5679 (2006).
• F.M. MARCHETTI, J. KEELING, M.H. SZYMANSKA and P.B. LITTLEWOOD "Thermodynamics and excitations of condensed polaritons in disordered microcavities" Phys. Rev. Letters 96, 066405 (2006).
• M.H. MATUS, J. GARZA and M. GALVAN "Effect of double bonds on the conducting properties of ciguatoxin 3C and tetrahydropyrane-based polymers: A theoretical study" J. of Phys. Chem. B 110, 1172-1178 (2006).
• N. MIFSUD, B.ELENA, C.J. PICKARD, A LESAGE and L. EMSLEY "Assigning powders of crystal structures by high-resolution H-1-H-1 double quantum and H-1-C-13 J-Inept solid-state NMR sepctroscopy and first principles computation. A case study of pencillin G" Phys. Chem. Chem. Phys. 8, 3418-3422 (2006).
• G. MORAS, G. CSANYI, M.C. PAYNE and A. DE VITA "A novel molecular dynamics approcah to large semiconductor systems" Physica B-Cond Mat. 376, 936-939 (2006).
• R.J. NEEDS, M.D. TOWLER, N.D. DRUMMOND and P. LOPEZ RIOS "CASINO version 2.0 user manual" University of Cambridge, Cambridge (2006).
• C.P. OPEIL, R.K. SCHULZE, M.E. MANLEY, J.C. LASHLEY, W.L. HULTS, R.J. HANRAHAN, J.L. SMITH, B. MIHAILA, K.B. BALGOEV, R.C. ALBERS and P.B. LITTLEWOOD "Valence-band UPS, 6p core-level XPS, and LEED of a uranium (001) single crystal" Phys. Rev. B 73, 165109 (2006).
• C. PANTEA, A. MIGLIORI, P. B. LITTLEWOOD, Y. ZHAO, H. LEDBETTER, J.C. LASHLEY, T. KIMURA, J. VAN DUJIN and G.R. KOWACH "Pressure-induced elastic softening of monocrystalline zirconium tungstate at 300K" Phys. Rev. B 73, 214118 (2006).
• F. PEITRUCCI, M. BERNASCONI, C. DI VALENTIN, F. MAURI and C.J. PICKARD "EPR g-tensor of paramagnetic centers in yttria-stabilized zirconia from first-principles calculations" Phys. Rev. B 73, 134112 (2006).
• C.J. PICKARD and R.J. NEEDS "High-pressure phases of silane" Phys. Rev. Letters 97, 045504 (2006).
• N. SERIANI, W. POMPE and L.C. CIACCHI "Catalytic oxidation activity of Pt3O4 surfaces and thin films" J. Phys. Chem. B 110, 14860-14869 (2006).
• C.-K. SKYLARIS, P.D. HAYNES, A.A. MOSTOFI and M.C. PAYNE "Implementation of linear-scaling plane wave density functional theory on parallel computers" Phys. Stat. Sol. (b) 1-16 (2006).
• M.H. SZYMANSKA, J. KEELING and P.B. LITTLEWOOD "Nonequilibrium quantum condensation in an incoherently pumped dissipative system" Phys. Rev. letters 96, 230602 (2006).
• N.P. TODOROV, PH. MONTHOUX and I.L. ALBERTS "The influence of variations of ligand protonation and tautomerism on protein-ligand recognition and binding energy landscape" J. Chem. Info & Modeling 46, 1134-1142 (2006).
• V. TRIPATHI and Y.L. LOH "Frequency and temperature dependence of the optical conductivity of granular metals: A path-integral approach" Phys. Rev. B 73, 195113 (2006).
• V. TRIPATHI and Y.L. LOH "Thermal conductivity of a granular metal" Phys. Rev. Letters 96, 046805 (2006).
• S. TSONIS, G. VARELOGIANNIS, F. MARCHETTI, B. SIMONS and P.B. LITTLEWOOD "Mixing of order parameters by particle-hole asymmetry magnetic fields and impurities in fermionic systems: An interesting example" Physica B-Condens. Mat. 378-380, 428-429 (2006).
• M.A. TUNNEY and N.R. COOPER "Effects of disorder and momentum relaxation on the intertube transport of incommensurate carbon nanotube ropes and multiwall nanotubes" Phys. Rev. B 74, 075406 (2006).
• S. VON ALFTHAN, P.D. HAYNES, K. KASKI and A.P. SUTTON "Are the structures of twist grain boundaries in silicon ordered at O K? Phys. Rev. Letters 96, 055505 (2006).