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La ricerca find articoli where soggetti phrase all words 'AB' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 9931 riferimenti
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    1. Budding, E; Lim, J; Slee, OB; White, SM
      Correlation effects in microwave observations of selected RS CVn-like stars

      NEW ASTRONOMY
    2. Zecchina, A; Scarano, D; Bordiga, S; Spoto, G; Lamberti, C
      Surface structures of oxides and halides and their relationships to catalytic properties

      ADVANCES IN CATALYSIS, VOL 46
    3. Meier, RJ
      Studying the length of trans conformational sequences in polyethylene using Raman spectroscopy: a computational study

      POLYMER
    4. Rabias, I; Langlois, C; Provata, A; Howlin, BJ; Theodorou, DN
      Linking the atomistic scale and the mesoscale: molecular orbital and solidstate packing calculations on poly(p-phenylene)

      POLYMER
    5. Hernandez, ML; Alvarino, JM; Lagana, A; Rosi, M; Sgamellotti, A
      Ab initio calculation and quasi-classical dynamics study of the two lowestpotential energy surfaces of the O(D-1) plus HBr system

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    6. Schonherr, T; Linder, R; Rosellen, U; Schmid, V
      Spectroscopic and quantum chemical study on electronic and geometric properties of free and embedded dithizone molecules

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    7. Carvajal, A; Liu, XY; Alemany, P; Novoa, JJ; Alvarez, S
      Ligand effects and dimer formation in dicoordinated copper(I) complexes

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    8. Barrientos, C; Redondo, P; Largo, A
      Ionization and protonation of MgC3: A theoretical study

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    9. Alkorta, I; Rozas, I; Elguero, J
      Theoretical study of the Si-H group as potential hydrogen bond donor

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    10. Ijjaali, F; Alcami, M; Mo, O; Yanez, M
      High-level ab initio study of the N+(P-3)+SH2 reactions in the gas phase: Role of spin-forbidden pathways

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    11. Boutreau, L; Tortajada, J; Luna, A; Alcami, M; Mo, O; Yanez, M
      Perturbation of the intramolecular hydrogen bonds of glucose by Cu+ association

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    12. Karki, BB; Stixrude, L; Wentzcovitch, RM
      High-pressure elastic properties of major materials of Earth's mantle fromfirst principles

      REVIEWS OF GEOPHYSICS
    13. Forner, W; Badawi, HM; Al-Saadi, AA; Ali, SA
      Vibrational assignments and derived potential energy distributions for tri- and difluoromethyl ketene by density functional calculations

      JOURNAL OF MOLECULAR MODELING
    14. Forner, W; Badawi, HM
      Theoretical vibrational spectra of cyclohexanecarboxaldehyde

      JOURNAL OF MOLECULAR MODELING
    15. Yin, XL; Han, HM; Miyamoto, A
      Structure and adsorption properties of MoO3: insights from periodic density functional calculations

      JOURNAL OF MOLECULAR MODELING
    16. Shalabi, AS; Eid, KM
      F-2-defect-based model for latent image formation and interactions of O, O- and O2- adsorbates at AgCl and AgBr (001) surfaces: DFT calculations

      JOURNAL OF MOLECULAR MODELING
    17. Kampermann, H; Kolster, K; Buss, V
      Conformation and absolute configuration of 11,12-cyclopropyl retinal analogs - an RHF/DFT/CIS study

      JOURNAL OF MOLECULAR MODELING
    18. Konuklar, FAS; Aviyente, V; Sen, TZ; Bahar, I
      Modeling the deamidation of asparagine residues via succinimide intermediates

      JOURNAL OF MOLECULAR MODELING
    19. Mollhoff, M; Sternberg, U
      Molecular mechanics with fluctuating atomic charges - a new force field with a semi-empirical charge calculation

      JOURNAL OF MOLECULAR MODELING
    20. Yekeler, H; Ozbakir, D
      Concerning the solvent effect in the tautomerism of uracil, 5-fluorouracil, and thymine by density-functional theory and ab initio calculations

      JOURNAL OF MOLECULAR MODELING
    21. Cygan, RT
      Molecular modeling in mineralogy and geochemistry

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    22. Rustad, JR
      Molecular models of surface relaxation, hydroxylation, and surface charging at oxide-water interfaces

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    23. Rosso, KM
      Structure and reactivity of semiconducting mineral surfaces: Convergence of molecular modeling and experiment

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    24. Stixrude, L
      First principles theory of mantle and core phases

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    25. Xiao, Y
      Modeling the kinetics and mechanisms of petroleum and natural gas generation: A first principles approach

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    26. Tossell, JA
      Calculating the NMR properties of minerals, glasses, and aqueous species

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    27. Kubicki, JD
      Interpretation of vibrational spectra using molecular orbital theory calculations

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    28. Felipe, MA; Xiao, YT; Kubicki, JD
      Molecular orbital modeling and transition state theory in geochemistry

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    29. Wang, ZX; Manojkumar, TK; Wannere, C; Schleyer, PV
      A theoretical prediction of potentially observable lithium compounds with planar tetracoordinate carbons

      ORGANIC LETTERS
    30. Schleyer, PV; Manoharan, M; Wang, ZX; Kiran, B; Jiao, HJ; Puchta, R; Hommes, NJRV
      Dissected nucleus-independent chemical shift analysis of pi-aromaticity and antiaromaticity

      ORGANIC LETTERS
    31. Elagib, KEE; Borretzen, M; Vatn, I; Natvig, JB; Thompson, KM
      Characterization and V-H sequences of human monoclonal anti-F(ab ')(2) autoantibodies from normals and Sjogren's syndrome patients

      CLINICAL IMMUNOLOGY
    32. San Miguel, MA; Calzado, CJ; Sanz, JF
      Modeling alkali atoms deposition on TiO2 (110) surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    33. Glendening, ED; Petillo, PA
      Structure and energetics of Gd(III) interactions with water and ammonia

      JOURNAL OF PHYSICAL CHEMISTRY B
    34. Ishikawa, S; Madjarova, G; Yamabe, T
      First-principles study of the lithium interaction with polycyclic aromatichydrocarbons

      JOURNAL OF PHYSICAL CHEMISTRY B
    35. Baaden, M; Burgard, M; Wipff, G
      TBP at the water-oil interface: The effect of TBP concentration and water acidity investigated by molecular dynamics simulations

      JOURNAL OF PHYSICAL CHEMISTRY B
    36. Boronat, M; Zicovich-Wilson, CM; Viruela, P; Corma, A
      Influence of the local geometry of zeolite active sites and olefin size onthe stability of alkoxide intermediates

      JOURNAL OF PHYSICAL CHEMISTRY B
    37. Peeters, A; Van Alsenoy, C; March, NH; Klein, DJ; Van Doren, VE
      Boron B-12 cluster embedded in graphitic fragments

      JOURNAL OF PHYSICAL CHEMISTRY B
    38. Dudev, T; Lim, C
      Modeling Zn2+-cysteinate complexes in proteins

      JOURNAL OF PHYSICAL CHEMISTRY B
    39. Kuklja, MM
      Thermal decomposition of solid cyclotrimethylene trinitramine

      JOURNAL OF PHYSICAL CHEMISTRY B
    40. Andersson, MP; Uvdal, P
      Transformation of pyridine to alpha-pyridyl on W(110) as probed by vibrational spectroscopy: Experiments and calculations

      JOURNAL OF PHYSICAL CHEMISTRY B
    41. Desai, SK; Pallassana, V; Neurock, M
      A periodic density functional theory analysis of the effect of water molecules on deprotonation of acetic acid over Pd(III)

      JOURNAL OF PHYSICAL CHEMISTRY B
    42. Smith, DMA; Adamowicz, L
      A dynamic model for electron transport in DNA

      JOURNAL OF PHYSICAL CHEMISTRY B
    43. Frank, M; Baumer, M; Kuhnemuth, R; Freund, HJ
      Metal atoms and particles on oxide supports: Probing structure and charge by infrared spectroscopy

      JOURNAL OF PHYSICAL CHEMISTRY B
    44. Sherer, EC; Bono, SJ; Shields, GC
      Further quantum mechanical evidence that difluorotoluene does not hydrogenbond

      JOURNAL OF PHYSICAL CHEMISTRY B
    45. Villa, J; Warshel, A
      Energetics and dynamics of enzymatic reactions

      JOURNAL OF PHYSICAL CHEMISTRY B
    46. Karlsson, S; Paivarinta, J; Friman, R; Poso, A; Hotokka, M; Backlund, S
      Characterization of the phase behavior and complexation in the heptanoic acid-heptylamine-water system

      JOURNAL OF PHYSICAL CHEMISTRY B
    47. Krauss, M; Gilson, HSR; Gresh, N
      Structure of the first-shell active site in metallolactamase: Effect of water ligands

      JOURNAL OF PHYSICAL CHEMISTRY B
    48. Gervasio, FL; Chelli, R; Marchi, M; Procacci, P; Schettino, V
      Determination of the potential of mean force of aromatic amino acid complexes in various solvents using molecular dynamics simulations: The case of the tryptophan-histidine pair

      JOURNAL OF PHYSICAL CHEMISTRY B
    49. Smirnov, KS
      Computer modeling study of interaction of acetonitrile with hydroxyl groups of HY zeolite

      JOURNAL OF PHYSICAL CHEMISTRY B
    50. Mihaleva, VV; van Santen, RA; Jansen, APJ
      A DFT study of methanol adsorption in 8T rings of chabazite

      JOURNAL OF PHYSICAL CHEMISTRY B
    51. Worthington, SE; Roitberg, AE; Krauss, M
      An MD/QM study of the chorismate mutase-catalyzed Claisen rearrangement reaction

      JOURNAL OF PHYSICAL CHEMISTRY B
    52. Kaminski, GA; Friesner, RA; Tirado-Rives, J; Jorgensen, WL
      Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides

      JOURNAL OF PHYSICAL CHEMISTRY B
    53. Liu, Y; Tuckerman, ME
      Protonic defects in hydrogen bonded liquids: Structure and dynamics in ammonia and comparison with water

      JOURNAL OF PHYSICAL CHEMISTRY B
    54. Pacchioni, G; Erbetta, D; Ricci, D; Fanciulli, M
      Electronic structure of defect centers P1, P2, and P4 in P-doped SiO2

      JOURNAL OF PHYSICAL CHEMISTRY B
    55. Konecny, R
      Reactivity of hydroxyl radicals on hydroxylated quartz surface. 1. Clustermodel calculations

      JOURNAL OF PHYSICAL CHEMISTRY B
    56. Munoz, J; Sponer, J; Hobza, P; Orozco, M; Luque, FJ
      Interactions of hydrated Mg2+ cation with bases, base pairs, and nucleotides. Electron topology, natural bond orbital, electrostatic, and vibrationalstudy

      JOURNAL OF PHYSICAL CHEMISTRY B
    57. Lebedev, MV
      Sulfur adsorption at GaAs: Role of the adsorbate solvation and reactivity in modification of semiconductor surface electronic structure

      JOURNAL OF PHYSICAL CHEMISTRY B
    58. Watson, GW; Wells, RPK; Willock, DJ; Hutchings, GJ
      A comparison of the adsorption and diffusion of hydrogen on the {111} surfaces of Ni, Pd, and Pt from density functional theory calculations

      JOURNAL OF PHYSICAL CHEMISTRY B
    59. 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
    60. Chandrakumar, KRS; Pal, S
      A novel theoretical model for molecular recognition of multiple-site interacting systems using density response functions

      JOURNAL OF PHYSICAL CHEMISTRY B
    61. Russo, N; Toscano, M; Grand, A
      Lithium affinity for DNA and RNA nucleobases. The role of theoretical information in the elucidation of the mass spectrometry data

      JOURNAL OF PHYSICAL CHEMISTRY B
    62. Esteves, PM; Ramirez-Solis, A; Mota, CJA
      DFT calculations on the protonation of alkanes on HF/SbF5 superacids usingcluster models

      JOURNAL OF PHYSICAL CHEMISTRY B
    63. Kaleta, DT; Jarrold, MF
      Disrupting helix formation in unsolvated peptides

      JOURNAL OF PHYSICAL CHEMISTRY B
    64. Chatterjee, A; Hayashi, H; Iwasaki, T
      First principle study to correlate location and activity of ruthenium oxide incorporated in alkali-metal hexatitanates

      JOURNAL OF PHYSICAL CHEMISTRY B
    65. Wang, GT; Mui, C; Musgrave, CB; Bent, SF
      Effect of a methyl-protecting group on the adsorption of pyrrolidine on Si(100)-2 x 1

      JOURNAL OF PHYSICAL CHEMISTRY B
    66. Hyun, JK; Dong, HT; Rhodes, CP; Frech, R; Wheeler, RA
      Molecular dynamics simulations and spectroscopic studies of amorphous tetraglyme (CH3O(CH2CH2O)(4)CH3) and tetraglyme : LiCF3SO3 structures

      JOURNAL OF PHYSICAL CHEMISTRY B
    67. Li, C; Xiong, G; Liu, JK; Ying, PL; Xin, Q; Feng, ZC
      Identifying framework titanium in TS-1 zeolite by UV resonance Raman spectroscopy

      JOURNAL OF PHYSICAL CHEMISTRY B
    68. Zygmunt, SA; Curtiss, LA; Iton, LE
      Protonation of an H2O dimer by a zeolitic Bronsted acid site

      JOURNAL OF PHYSICAL CHEMISTRY B
    69. Treesukol, P; Limtrakul, J; Truong, TN
      Adsorption of nitrogen monoxide and carbon monoxide on copper-exchanged ZSM-5: A cluster and embedded cluster study

      JOURNAL OF PHYSICAL CHEMISTRY B
    70. Fedurco, M; Sartoretti, CJ; Augustynski, J
      Medium effects on the reductive cleavage of the carbon-halogen bond in methyl and methylene halides

      JOURNAL OF PHYSICAL CHEMISTRY B
    71. Bergkvist, M; Carlsson, J; Oscarsson, S
      A method for studying protein orientation with atomic force microscopy using relative protein volumes

      JOURNAL OF PHYSICAL CHEMISTRY B
    72. Bornhauser, P; Bougeard, D
      Intensities of the vibrational spectra of siliceous zeolites by molecular dynamics calculations. I. Infrared spectra

      JOURNAL OF PHYSICAL CHEMISTRY B
    73. Alcantara, R; Audry, C; Knosp, B; Le Guenne, L; Bernard, P
      Study of decrepitation and corrosion effects of AB(5) alloys used in Ni/MHbatteries by X-ray diffraction, step potential electrochemical spectroscopy and impedance spectroscopy

      JOURNAL OF NEW MATERIALS FOR ELECTROCHEMICAL SYSTEMS
    74. Pettersen, D; Amedjkouh, M; Lill, SON; Dahlen, K; Ahlberg, P
      Kinetic and computational studies of the composition and structure of activated complexes in the asymmetric deprotonation of cyclohexene oxide by a norephedrine-derived chiral lithium amide

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    75. Eckert-Maksic, M; Glasovac, Z; Coumbassa, NN; Maksic, ZB
      The Mills-Nixon effect and chemical reactivity - methyl cation affinity ofsome cycloalkabenzenes

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    76. Kovacevic, B; Maksic, ZB; Vianello, R
      The proton affinity of some extended pi-systems involving guanidine and cyclopropenimine subunits

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    77. Pham-Tran, NN; Nguyen, HMT; Veszpremi, T; Nguyen, MT
      Theoretical study of the ring opening of phosphirane and silirane: contrasting mechanisms of hydrogen migration

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    78. Tsuzuki, S; Houjou, H; Nagawa, Y; Hiratani, K
      Effects of CH-O and CH-pi interactions on the conformational preference ofa crownophane core unit

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    79. Sastry, GN; Priyakumar, UD
      The role of heteroatom substitution in the rigidity and curvature of buckybowls. A theoretical study

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    80. Olivato, PR; Ruiz, R; Zukerman-Schpector, J; Dal Colle, M; Distefano, G
      Comparative spectroscopic and theoretical studies on the conformation of some alpha-diethoxyphosphoryl carbonyl compounds and their alpha-ethylsulfonyl analogues

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    81. Anelli, PL; Brocchetta, M; Maffezzoni, C; Paoli, P; Rossi, P; Uggeri, F; Visigalli, M
      Syntheses and X-ray crystal structures of derivatives of 2,2 ',4,4 ',6,6 '-hexaiodobiphenyl

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1
    82. Himmel, HJ; Downs, AJ; Green, JC; Greene, TM
      Compounds featuring a bond between a Group 13 (M) and a Group 15 element (N or P) and with the formulae HmMNHn and HmMPHn: structural aspects and bonding

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    83. Nikonov, GL; Mountford, P; Ignatov, SK; Green, JC; Leech, MA; Kuzmina, LG; Razuvaev, AG; Rees, NH; Blake, AJ; Howard, JAK; Lemenovskii, DA
      Surprising diversity of non-classical silicon-hydrogen interactions in half-sandivich complexes of Nb and Ta: M-H center dot center dot center dot Si-Cl interligand hypervalent interaction (IHI) versus stretched and unstretched beta-Si-H center dot center dot center dot M agostic bonding

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    84. Uhl, W; Cuypers, L; Geiseler, G; Harms, K; Neumuller, B
      Unexpected formation of gallium-gallium single bonds by irradiation of thehydride [(Me3C)(2)GaH](3)

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    85. Tang, CY; Coxall, RA; Downs, AJ; Greene, TM; Parsons, S
      Oligomeric structures of the crystalline dimethylamine adducts Me-2(H)N center dot MH3 (M = Al or Ga) and the dimethylamido derivative [Me2NGaH2](3)

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    86. Tattershall, BW; Sandham, EL
      Interdependence of phosphorus-31-selenium-77 NMR coupling constants in bicyclic phosphorus selenide compounds

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    87. Haj, MA; Quiros, M; Salas, JM; Faure, R
      Silver complexes with triazolopyrimidine ligands containing an exocyclic oxygen atom: X-ray evidence for an unusual tautomeric form

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    88. Ochran, RA; Mayer, PM
      Ion rearrangement at the beginning of cluster formation: methyl substitution effects on the internal S(N)2 reaction in the proton-bound dimers of acetonitrile and alcohols

      EUROPEAN JOURNAL OF MASS SPECTROMETRY
    89. Staikova, M; Donaldson, DJ
      Water complexes as catalysts in atmospheric reactions

      PHYSICS AND CHEMISTRY OF THE EARTH PART C-SOLAR-TERRESTIAL AND PLANETARY SCIENCE
    90. Headrick, JE; Vaida, V
      Significance of water complexes in the atmosphere

      PHYSICS AND CHEMISTRY OF THE EARTH PART C-SOLAR-TERRESTIAL AND PLANETARY SCIENCE
    91. Slanina, Z; Uhlik, F; Saito, AT; Osawa, E
      Computing molecular complexes in Earth's and other atmospheres

      PHYSICS AND CHEMISTRY OF THE EARTH PART C-SOLAR-TERRESTIAL AND PLANETARY SCIENCE
    92. Pertsin, AJ; Hayashi, T; Grunze, M
      The interaction of oligo(ethylene glycol) with water: Testing an atomisticforce field for transferability

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    93. Cao, ZX; Peyerimhoff, SD
      Electronic spectra of linear isoelectronic species HC6H+, C6H, HC5N+

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    94. Spackman, MA; Mitchell, AS
      Basis set choice and basis set superposition error (BSSE) in periodic Hartree-Fock calculations on molecular crystals

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    95. Schork, R; Koppel, H
      Theoretical investigation of the photoelectron spectra of the vinylidene anions

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    96. 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
    97. Daire, SE; Lozeille, J; Gamblin, SD; Wright, TG; Lee, EPF
      The (A)over-tilde (2)Sigma(+) <- (X)over-tilde (2)Pi transition of the NO center dot CH4 and NO center dot CD4 complexes

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    98. Genin, F; Quiles, F; Burneau, A
      Infrared and Raman spectroscopic study of carboxylic acids in heavy water

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    99. Cremer, D; Wu, AA; Kraka, E
      The mechanism of the reaction FH+H2C=CH2 -> H3C-CFH2. Investigation of hidden intermediates with the unified reaction valley approach

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    100. Balint-Kurti, GG; Fusti-Molnar, L; Brown, A
      Photodissociation of HOBr. Part II. Calculation of photodissociation cross-sections and photofragment quantum state distributions for the first two UV absorption bands

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS


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Documento generato il 21/10/20 alle ore 16:31:55