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    1. Tukada, H
      N-(2-methoxycarbonyl-2-yloethyl) (3-nitrenophenyl)aminyl: EPR observation of a quintet hetero-spin molecule

      ORGANIC LETTERS
    2. Chou, PT; Liu, YI; Wu, GR; Shiao, MY; Yu, WS; Cheng, CC; Chang, CP
      Proton-transfer tautomerism of beta-carbolines mediated by hydrogen-bondedcomplexes

      JOURNAL OF PHYSICAL CHEMISTRY B
    3. Ghosh, A; Halvorsen, I; Nilsen, HJ; Steene, E; Wondimagegn, T; Lie, R; van Caemelbecke, E; Guo, N; Ou, ZP; Kadish, KM
      Electrochemistry of nickel and copper beta-octahalogeno-meso-tetraarylporphyrins. Evidence for important role played by saddling-induced metal(d(x2)-(y2))-porphyrin("a(2u)") orbital interactions

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Tozzini, V; Nifosi, R
      Ab initio molecular dynamics of the green fluorescent protein (GFP) chromophore: An insight into the photoinduced dynamics of green fluorescent proteins

      JOURNAL OF PHYSICAL CHEMISTRY B
    5. Gaigeot, MP; Ghomi, M
      Geometrical and vibrational properties of nucleic acid constituents interacting with explicit water molecules as analyzed by density functional theory calculation. 1. Uracil+n(w)H(2)O (n(w)=1,...,7)

      JOURNAL OF PHYSICAL CHEMISTRY B
    6. Bouwen, A; Caneschi, A; Gatteschi, D; Goovaerts, E; Schoemaker, D; Sorace, L; Stefan, M
      Single-crystal high-frequency electron paramagnetic resonance investigation of a tetranuclear iron(III) single-molecule magnet

      JOURNAL OF PHYSICAL CHEMISTRY B
    7. Aguado, A; Lopez, JM; Alonso, JA; Stott, MJ
      Melting in large sodium clusters: An orbital-free molecular dynamics study

      JOURNAL OF PHYSICAL CHEMISTRY B
    8. Ishii, K; Ishizaki, T; Kobayashi, N
      Conditions for forming excited multiplet states: magnetic interactions between excited triplet (phthalocyaninato)zinc and doublet nitroxide radical

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    9. Solanki, NK; Leech, MA; McInnes, EJL; Zhao, JP; Mabbs, FE; Feeder, N; Howard, JAK; Davies, JE; Rawson, JM; Halcrow, MA
      The effects of distal ligand substitution on the copper(II)/bis-(2,6-dipyrazol-1-ylpyridine) centre

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    10. Bridgeman, AJ; Cavigliasso, G; Ireland, LR; Rothery, J
      The Mayer bond order as a tool in inorganic chemistry

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    11. Hajgato, BZ; Veszpromi, T; Nguyen, MT
      Theoretical study of the electronic structure of XCCP molecules (X = H, F,Cl, Br, I): carbene vs. phosphinidene

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    12. Lischka, H; Shepard, R; Pitzer, RM; Shavitt, I; Dallos, M; Muller, T; Szalay, PG; Seth, M; Kedziora, GS; Yabushita, S; Zhang, ZY
      High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    13. Kostlmeier-Gemming, S; Elsasser, C
      Oxidative corrosion of adhesive interlayers

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    14. Hocquet, A
      Intramolecular hydrogen bonding in 2 '-deoxyribonucleosides: an AIM topological study of the electronic density

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    15. Urban, B; Bondybey, VE
      Multiphoton photoelectron spectroscopy: watching molecules dissociate

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    16. Siebert, R; Schinke, R; Bittererova, M
      Spectroscopy of ozone at the dissociation threshold: Quantum calculations of bound and resonance states on a new global potential energy surface

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    17. Krauss, O; Lommatzsch, U; Lahmann, C; Brutschy, B; Rettig, W; Herbich, J
      Fluorescence of solvent-complexed aminobenzonitriles in a supersonic jet

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    18. Barra, AL; Bencini, F; Caneschi, A; Gatteschi, D; Paulsen, C; Sangregorio, C; Sessoli, R; Sorace, L
      Tuning the magnetic properties of the high-spin molecular cluster Fe-8

      CHEMPHYSCHEM
    19. Aguado, A; Molina, LM; Loez, JM; Alonso, JA
      Melting behavior of large disordered sodium clusters

      EUROPEAN PHYSICAL JOURNAL D
    20. Ivanov, MV; Schmelcher, P
      The beryllium atom and beryllium positive ion in strong magnetic fields

      EUROPEAN PHYSICAL JOURNAL D
    21. Czuchaj, E; Krosnicki, M; Czub, J
      Theoretical study of the A(3)0(+) <- X(1)0(+) and B(3)1 <- X(1)0(+) transitions in the Cd-rare gas van der Waals molecules

      EUROPEAN PHYSICAL JOURNAL D
    22. de Saavedra, FA; Buendia, E; Galvez, FJ; Sarsa, A
      Variational calculation of some S-states of Coulomb three-body systems

      EUROPEAN PHYSICAL JOURNAL D
    23. Kamieniarz, G; Matysiak, R; D'Auria, AC; Esposito, F; Benelli, C
      Finite-temperature characterization and simulations of the molecular assemblies Mn-6 and Ni-12

      EUROPEAN PHYSICAL JOURNAL B
    24. Montanari, A
      The glassy phase of Gallager codes

      EUROPEAN PHYSICAL JOURNAL B
    25. Lefmann, K; Rischel, C
      Quantum effects in magnetic structures on the fcc lattice

      EUROPEAN PHYSICAL JOURNAL B
    26. Schulenburg, J; Flynn, JS; Betts, DD; Richter, J
      Exact diagonalization of the S=1/2 XY ferromagnet on finite bcc lattices to estimate T=0 properties on the infinite lattice

      EUROPEAN PHYSICAL JOURNAL B
    27. Pouget, JP
      Microscopic interactions in CuGeO3 and organic Spin-Peierls systems deduced from their pretransitional lattice fluctuations

      EUROPEAN PHYSICAL JOURNAL B
    28. Yoshino, H; Lemaitre, A; Bouchard, JP
      Multiple domain growth and memory in the droplet model for spin-glasses

      EUROPEAN PHYSICAL JOURNAL B
    29. Mezard, M; Parisi, G
      The Bethe lattice spin glass revisited

      EUROPEAN PHYSICAL JOURNAL B
    30. Fouet, JB; Sindzingre, P; Lhuillier, C
      An investigation of the quantum J(1)-J(2)-J(3) model on the honeycomb lattice

      EUROPEAN PHYSICAL JOURNAL B
    31. Tempere, J; Devreese, JT
      Sum rule for the optical absorption of an interacting many-polaron gas

      EUROPEAN PHYSICAL JOURNAL B
    32. Sparta, K; Redhammer, GJ; Roussel, P; Heger, G; Roth, G; Lemmens, P; Ionescu, A; Grove, M; Guntherodt, G; Huning, F; Lueken, H; Kageyama, H; Onizuka, K; Ueda, Y
      Structural phase transition in the 2D spin dimer compound SrCu2(BO3)(2)

      EUROPEAN PHYSICAL JOURNAL B
    33. Cherny, AY; Shanenko, AA
      Dilute Bose gas: short-range particle correlations and ultraviolet divergence

      EUROPEAN PHYSICAL JOURNAL B
    34. Zvyagin, AA; Klumper, A; Zittartz, J
      Integrable correlated electron model with next-nearest-neighbour interactions

      EUROPEAN PHYSICAL JOURNAL B
    35. Giovinazzo, J; Blank, B; Borcea, C; Chartier, M; Czajkowski, S; de France, G; Grzywacz, R; Janas, Z; Lewitowicz, M; Santos, FD; Pfutzner, M; Pravikoff, MS; Thomas, JC
      First observation of Zn-55,Zn-56

      EUROPEAN PHYSICAL JOURNAL A
    36. Giovinazzo, J; Blank, B; Borcea, C; Chartier, M; Czajkowski, S; de France, G; Grzywacz, R; Janas, Z; Lewitowicz, M; Santos, FD; Pfutzner, M; Pravikoff, MS; Thomas, JC
      Decay of proton-rich nuclei between Ti-39 and Ni-49

      EUROPEAN PHYSICAL JOURNAL A
    37. Verani, CN; Bothe, E; Burdinski, D; Weyhermuller, T; Florke, U; Chaudhuri, P
      Synthesis, structure, electrochemistry, and magnetism of [(MnMnIII)-Mn-III], [(MnFeIII)-Fe-III] and [(FeFeIII)-Fe-III] cores: Generation of phenoxyl radical containing [(FeFeIII)-Fe-III] species

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    38. Marvilliers, A; Parsons, S; Riviere, E; Audiere, JP; Kurmoo, M; Mallah, T
      Structure, magnetic properties and magnetic phase diagram of a layered, bimetallic, cyanide-bridged Cr-III-Ni-II metamagnet

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    39. Berg, KE; Tran, A; Raymond, MK; Abrahamsson, M; Wolny, J; Redon, S; Andersson, M; Sun, LC; Styring, S; Hammarstrom, L; Toftlund, H; Akermark, B
      Covalently linked ruthenium(II)-manganese(II) complexes: Distance dependence of quenching and electron transfer

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    40. Costes, JP; Dahan, F; Donnadieu, B; Garcia-Tojal, J; Laurent, JP
      Versatility of the nature of the magnetic gadolinium(III)-vanadium(IV) interaction - Structure and magnetic properties of two heterobinuclear [Gd, V(O)] complexes

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    41. Rademacher, P; Marzinzik, AL; Kowski, K; Weiss, ME
      Photoelectron spectra, electronic structures, and conformational properties of (E)-stilbene, styrylthiophenes, and (thienylethenyl)pyridines

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    42. Papaefstathiou, GS; Perlepes, SP; Escuer, A; Vicente, R; Font-Bardia, M; Solans, X
      Unique single-atom binding of pseudohalogeno ligands to four metal ions induced by their trapping into high-nuclearity cages

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    43. Chibotaru, LF; Mironov, VS; Ceulemans, A
      Origin of ferromagnetism in cyano-bridged compounds containing d(1) octacyanometallates

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    44. Brechin, EK; Coxall, RA; Parkin, A; Parsons, S; Tasker, PA; Winpenny, REP
      Polymetallic cobalt and manganese cages with phosphinate and phosphonate ligands

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    45. Chun, H; Weyhermuller, T; Bill, E; Wieghardt, K
      Tuning the electronic structure of halidobis(o-imino-benzosemiquinonato)iron(III) complexes

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    46. Prosmiti, R; Buchachenko, AA; Villarreal, P; Delgado-Barrio, G
      Modeling the H-5(+) potential-energy surface: a first attempt

      THEORETICAL CHEMISTRY ACCOUNTS
    47. Salazar, MC; Paz, JL; Hernandez, AJ; Manzanares, CI; Ludena, EV
      A density functional theory test study on the N2 center dot center dot center dot He dimer

      THEORETICAL CHEMISTRY ACCOUNTS
    48. Czuchaj, E; Krosnicki, M; Stoll, H
      Quasirelativistic valence ab initio calculation of the potential-energy curves for Cd-rare gas atom pairs

      THEORETICAL CHEMISTRY ACCOUNTS
    49. Douchin, F; Haensel, P
      A unified equation of state of dense matter and neutron star structure

      ASTRONOMY & ASTROPHYSICS
    50. Narvaez, GA; Hawrylak, P; Brum, JA
      The role of finite hole mass in the negatively charged exciton in two dimensions

      PHYSICA E
    51. Berkovits, R
      The role of spin in the conductance through interacting disordered dots

      PHYSICA E
    52. Czuchaj, E; Krosnicki, M
      Theoretical prediction of A(3)0(+)<- X(1)0(+) and B(3)1 <- X(1)0(+) spectra of the Zn-rare gas van der Waal's molecules

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    53. Schramm, VL
      Transition state variation in enzymatic reactions

      CURRENT OPINION IN CHEMICAL BIOLOGY
    54. Shapiro, B
      A model for addition spectra in quantum dots

      PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICSELECTRONIC OPTICAL AND MAGNETIC PROPERTIES
    55. Schweinfest, R; Kostlmeier, S; Ernst, F; Elsasser, C; Wagner, T; Finnis, MW
      Atomistic and electronic structure of Al/MgAl2O4 and Ag/MgAl2O4 interfaces

      PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS ANDMECHANICAL PROPERTIES
    56. Holland, JM; McAllister, JA; Lu, ZB; Kilner, CA; Thornton-Pett, M; Halcrow, MA
      An unusual abrupt thermal spin-state transition in [FeL2][BF4](2) [L=2,6-di(pyrazol-1-yl)pyridine]

      CHEMICAL COMMUNICATIONS
    57. Parker, RJ; Spiccia, L; Berry, KJ; Fallon, GD; Moubaraki, B; Murray, KS
      Structure and magnetic properties of a high-spin (Mn6CrIII)-Cr-II cluster containing cyano bridges and Mn centres capped by pentadentate ligands

      CHEMICAL COMMUNICATIONS
    58. Barandika, MG; Serna, Z; Cortes, R; Lezama, L; Urtiaga, MK; Arriortua, MI; Rojo, T
      Ferromagnetic interactions in the first dicubane-type complex involving cyanate ligand: [Co-4(dpk-OH)(2)(dpk-OMe)(2)(NCO)(4)]

      CHEMICAL COMMUNICATIONS
    59. McInnes, EJL; Anson, C; Powell, AK; Thomson, AJ; Poussereau, S; Sessoli, R
      Solvothermal synthesis of [Cr-10(mu-O2CMe)(10)(mu-OR)(20)] 'chromic wheels' with antiferromagnetic (R = Et) and ferromagnetic (R = Me) Cr(III)center dot center dot center dot Cr(III) interactions

      CHEMICAL COMMUNICATIONS
    60. Elsasser, C; Marinopoulos, AG
      Substitutional cation impurities in alpha-Al2O3: Ab-initio case study of segregation to the rhombohedral twin boundary

      ACTA MATERIALIA
    61. Wilson, AW; Howe, JM
      Effect of alloying additions on beta ' precipitation in NiAl-Ti base alloys

      ACTA MATERIALIA
    62. Luneau, D
      Molecular magnets

      CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE
    63. Uesugi, T; Kohyama, M; Kohzu, M; Higashi, K
      Ab initio calculation on the structure and elastic properties of a magnesium-lithium alloy

      MATERIALS TRANSACTIONS
    64. Chevy, F; Madison, K; Bretin, V; Dalibard, J
      Nucleation of quantized vortices in a gaseous Bose-Einstein condensate

      COMPTES RENDUS DE L ACADEMIE DES SCIENCES SERIE IV PHYSIQUE ASTROPHYSIQUE
    65. Xiang, H; Gao, S; Lu, TB; Luck, RL; Mao, ZW; Chen, XM; Ji, LN
      [NiL1](3)[Cr(CN)(6)](2)center dot 18H(2)O [L-1=3,10-bis(2-hydroxyethyl)-1,3,5,8,10,12-hexaazacyclotetradecane]: a two-dimensional bimetallic assemblyexhibiting antiferromagnetic ordering and metamagnetic behavior

      NEW JOURNAL OF CHEMISTRY
    66. Wang, F; Brunger, MJ; Larkins, FP
      Valence orbital electron momentum spectroscopy for N2O

      JOURNAL OF PHYSICAL CHEMISTRY A
    67. Pittner, J; Nachtigall, P; Carsky, P; Hubac, I
      State-specific Brillouin-Wigner multireference coupled cluster study of the singlet-triplet separation in the tetramethyleneethane diradical

      JOURNAL OF PHYSICAL CHEMISTRY A
    68. von Szentpaly, L; Gardner, DON
      Valence-state atoms in molecules. 6. Universal ionic-covalent potential energy curves

      JOURNAL OF PHYSICAL CHEMISTRY A
    69. Gruning, M; Gritsenko, OV; van Gisbergen, SJA; Baerends, EJ
      The failure of generalized gradient approximations (GGAs) and meta-GGAs for the two-center three-electron bonds in He-2(+), (H2O)(2)(+), and (NH3)(2)(+)

      JOURNAL OF PHYSICAL CHEMISTRY A
    70. Caridade, PJSB; Betancourt, M; Garrido, JD; Varandas, AJC
      Dynamics study of the OH+O-2 branching atmospheric reaction. 3. Dissociation in collisions of vibrationally excited reactants

      JOURNAL OF PHYSICAL CHEMISTRY A
    71. Rashev, S
      On the empirical determination of some harmonic and anharmonic force constants in benzene

      JOURNAL OF PHYSICAL CHEMISTRY A
    72. Hwang, ES; Lipson, JB; Field, RW; Dodd, JA
      Detection of OH(X,v '',J '') via the B (2)Sigma(+)-X (2)Pi transition and properties of the B (2)Sigma(+) state

      JOURNAL OF PHYSICAL CHEMISTRY A
    73. Fowler, PW; Caporossi, G; Hansen, P
      Distance matrices, Wiener indices, and related invariants of fullerenes

      JOURNAL OF PHYSICAL CHEMISTRY A
    74. Patchkovskii, S; Ziegler, T
      Calculation of the EPR g-tensors of high-spin radicals with density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    75. Sun, GY; Kertesz, M
      Isomer identification for fullerene C-84 by C-13 NMR spectrum: A density-functional theory study

      JOURNAL OF PHYSICAL CHEMISTRY A
    76. Caridade, PJSB; Zhang, L; Garrido, JD; Varandas, AJC
      Dynamics study of the OH+O-2 branching atmospheric reaction. 2. Influence of reactants internal energy in HO2 and O-3 formation

      JOURNAL OF PHYSICAL CHEMISTRY A
    77. Oison, V; Katan, C; Koenig, C
      Intramolecular electronic redistribution coupled to hydrogen bonding: An important mechanism for the "neutral-to-ionic" transition

      JOURNAL OF PHYSICAL CHEMISTRY A
    78. Mishima, K; Yamashita, K
      A theoretical study on chirped coherent Raman spectroscopy

      JOURNAL OF PHYSICAL CHEMISTRY A
    79. Papayannis, DK; Kosmas, AM; Melissas, VSR
      Quantum mechanical studies on the BrO plus ClO reaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    80. Gonzalez, C; Lim, EC
      Ab initio study of the intermolecular interactions in small benzene clusters: The equilibrium structures of trimer, tetramer, and pentamer

      JOURNAL OF PHYSICAL CHEMISTRY A
    81. Erdem, SS
      A computational study on heterodimerization of charged porphyrins

      JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
    82. Avignon, M; Men'shov, VN; Tugushev, VV
      Triangular lattices of charge- and spin-density waves in chemisorbed metalmonolayers on the surface of diamond structure semiconductors

      PHYSICS OF THE SOLID STATE
    83. Shalaev, BN
      The large-N limit in statistical physics and the one-particle schrodinger equation

      PHYSICS OF THE SOLID STATE
    84. Efimov, GV; Ganbold, G
      Multidimensional polaron within the generalized Gaussian representation

      PHYSICS OF PARTICLES AND NUCLEI
    85. Sambataro, M
      Analysis of the SU(3) model in a multistep variational approach

      PHYSICS OF ATOMIC NUCLEI
    86. Sobiczewski, A; Muntian, I; Patyk, Z
      Calculated properties of superheavy nuclei

      PHYSICS OF ATOMIC NUCLEI
    87. Chibisov, MI
      Electron capture in collisions between negative and positive ions

      JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS
    88. Semerjian, G; Cugliandolo, LF
      Cluster expansions in dilute systems: Applications to satisfiability problems and spin glasses - art. no. 036115

      PHYSICAL REVIEW E
    89. Boettcher, S; Percus, AG
      Extremal optimization for graph partitioning - art. no. 026114

      PHYSICAL REVIEW E
    90. Lin, C; Zong, FH; Ceperley, DM
      Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms - art. no. 016702

      PHYSICAL REVIEW E
    91. Salas, J; Shrock, R
      Exact T=0 partition functions for Potts antiferromagnets on sections of the simple cubic lattice - art. no. 011111

      PHYSICAL REVIEW E
    92. Seppala, ET; Alava, MJ
      Susceptibility and percolation in two-dimensional random field Ising magnets - art. no. 066109

      PHYSICAL REVIEW E
    93. Weigt, M; Hartmann, AK
      Minimal vertex covers on finite-connectivity random graphs: A hard-sphere lattice-gas picture - art. no. 056127

      PHYSICAL REVIEW E
    94. Tiemann, E; Knockel, H; Laue, T; Samuelis, C
      Cold collisions studied by high resolution laser spectroscopy

      LASER PHYSICS
    95. Yelkhovsky, A
      QED corrections to singlet levels of the helium atom: A complete set of effective operators to m alpha(6) - art. no. 062104

      PHYSICAL REVIEW A
    96. Gal, T
      First-degree homogeneous N-particle noninteracting kinetic-energy density functionals - art. no. 062503

      PHYSICAL REVIEW A
    97. Faucher, P; Zhou, HL; Bougouffa, S; Bely-Dubau, F
      Resonance analysis in the photoionization of excited lithium below the 1s2l and 1s3l ionization thresholds of the Li atom - art. no. 062715

      PHYSICAL REVIEW A
    98. Fabrocini, A; Polls, A
      Bose-Einstein condensates in the large-gas-parameter regime - art. no. 063610

      PHYSICAL REVIEW A
    99. Kennedy, TAB; Zhou, P
      Atomic dark states and motional entanglement in cavity QED - art. no. 063805

      PHYSICAL REVIEW A
    100. Glushkov, VN; Theophilou, AK
      Finite-basis-set implementation of subspace density-functional theory for excited states - art. no. 064501

      PHYSICAL REVIEW A


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Documento generato il 29/10/20 alle ore 13:18:42