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    1. Garcia-Viloca, M; Gonzalez-Lafont, A; Lluch, JM
      The H-1 NMR chemical shift for the hydroxy proton of 4-(dimethylamino)-2 '-hydroxychalcone in chloroform: A theoretical approach to its inverse dependence on the temperature

      ORGANIC LETTERS
    2. Kato, T; Kang, SY; Xu, X; Yamabe, T
      Possible dissociative adsorption of CH3OH and CH3NH2 on Si(100)-2 x 1 surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    3. Blomberg, MRA; Siegbahn, PEM
      A quantum chemical approach to the study of reaction mechanisms of redox-active metalloenzymes

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Hansen, E; Neurock, M
      First-principles based kinetic simulations of acetic acid temperature programmed reaction on Pd(111)

      JOURNAL OF PHYSICAL CHEMISTRY B
    5. Piccione, PM; Woodfield, BF; Boerio-Goates, J; Navrotsky, A; Davis, ME
      Entropy of pure-silica molecular sieves

      JOURNAL OF PHYSICAL CHEMISTRY B
    6. Naumov, S; Hildenbrand, K; von Sonntag, C
      Tautomers of the N-centered radical generated by reaction of SO4.- with N1-substituted cytosines in aqueous solution. Calculation of isotropic hyperfine coupling constants by a density functional method

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    7. Taskinen, E
      Thermodynamic, spectroscopic, and density functional theory studies of ally aryl and prop-1-enyl aryl ethers. Part 1. Thermodynamic data of isomerization

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    8. Santoro, D; Louw, R
      On the enthalpy of formation of cyclohexa-2,4-and-2,5-dienone

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    9. 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
    10. Lu, JM; Geimer, J; Naumov, S; Beckert, D
      A Fourier transform EPR study of uracil and thymine radical anions in aqueous solution

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    11. Olleta, AC; Lane, SI
      Ab initio studies of the gas-phase thermodynamic properties and bond dissociation energies for haloethanes and halomethyl radicals

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    12. Shoeib, T; Rodriquez, CF; Siu, KWM; Hopkinson, AC
      A comparison of copper(I) and silver(I) complexes of glycine, diglycine and triglycine

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    13. Ijjaali, F; El-Mouhtadi, M; Esseffar, M; Alcami, M; Mo, O; Yanez, M
      The role of spin-forbidden processes in N+(P-3)+NH3 reactions in the gas phase

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    14. Becerra, R; Boganov, SE; Egorov, MP; Faustov, VI; Nefedov, OM; Walsh, R
      The insertion reaction of germylene into the Si-H bond of silane: absoluterate constants, temperature dependence, RRKM modelling, and quantum chemical (ab initio and DFT) calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    15. Smith, DW
      Carbon-carbon pi antibonding effects on the thermochemistry of alkanes, elucidated by angular overlap and MO calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    16. Notario, R; Roux, MV; Castano, O
      The enthalpy of formation of dibenzofuran and some related oxygen-containing heterocycles in the gas phase. A GAUSSIAN-3 theoretical study

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    17. Cappa, CD; Elrod, MJ
      A computational investigation of the electron affinity of CO3 and the thermodynamic feasibility of CO3-(H2O)(n)+ROOH reactions

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    18. Atterbury, C; Kennedy, RA; Mayhew, CA; Tuckett, RP
      A study of the reactions of trifluoromethyl sulfur pentafluoride, SF5CF3, with several positive ions of atmospheric interest

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    19. Lu, JM; Wu, LM; Geimer, J; Beckert, D
      Time resolved FT EPR study of the decarboxylation following photo-induced electron transfer between alpha-amino acids and anthraquinone-2,6-disulfonic acid in aqueous solution

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    20. Bouchoux, G; Chamot-Rooke, J; Leblanc, D; Mourgues, P; Sablier, M
      Proton affinity and heat of formation of vinyloxy [CH2CHO](.) and acetonyl[CH2COCH3](.) radicals

      CHEMPHYSCHEM
    21. Leal, JP; Cachata, V; Carvalho, A
      Standard enthalpies of formation of Li, Na, K and Tl cyclopentadienyls

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    22. Kuzmina, N; Ryazanov, M; Malkerova, I; Alikhanyan, A; Gleizes, AN
      The heterotrimetallic complex [Ni(acacen)KLa(pta)(4)]: Structural and thermochemical studies

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    23. Schoeller, W; Rozhenko, AB
      On the stabilisation of a singlet nitrene by the phosphaniminato and related imine-type substituents, a quantum chemical investigation

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    24. Diogo, HP; da Piedade, MEM; Goncalves, JM; Monte, MJS; da Silva, MAVR
      Enthalpies of sublimation of M(eta(5)-C5H5)(2)Cl-2 (M = Ti, Zr, Hf, V, Nb,W) complexes

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    25. Zimmermann, G
      Cycloaromatization of open and masked 1,3-hexadien-5-ynes - Mechanistic and synthetic aspects

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    26. Wiater-Protas, I; Louw, R
      Gas-phase chemistry of chlorinated phenols - Formation of dibenzofurans and dibenzodioxins in slow combustion

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    27. Wenk, HH; Balster, A; Sander, W; Hrovat, DA; Borden, WT
      Matrix isolation of perfluorinated p-benzyne

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    28. Benassi, R
      A proposed modification of CBS-4M model chemistry for application to molecules of increasing molecular size

      THEORETICAL CHEMISTRY ACCOUNTS
    29. Sztaray, B
      Ionized states and the dissociation of organometallic compounds

      MAGYAR KEMIAI FOLYOIRAT
    30. Rotich, MK; Glass, BD; Brown, ME
      Thermal studies on some substituted aminobenzoic acids

      JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
    31. Lavorato, DJ; Dargel, TK; Koch, W; McGibbon, GA; Schwarz, H; Terlouw, JK
      Pyrimidine-ylidenes produced using neutralization-reionization mass spectrometry and probed by density functional methods

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    32. Bourcier, S; Bouchonnet, S; Hoppilliard, Y
      Ionization of 2,5-dihydroxybenzoic acid (DHB) matrix-assisted laser desorption ionization experiments and theoretical study

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    33. Traeger, JC
      Heats of formation for the propen-1-ol and propen-2-ol cations by photoionization mass spectrometry

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    34. Bouchoux, G; Leblanc, D; Sablier, M
      Determination of ionization energies by the thermokinetic method

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    35. Rue, C; Armentrout, PB; Kretzschmar, I; Schroder, D; Schwarz, H
      Guided ion beam studies of the state-specific reactions of Cr+ and Mn+ with CS2 and COS

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    36. Bogdanov, B; Lee, HJS; McMahon, TB
      Influence of fluorine substitution on the structures and thermochemistry of chloride ion-ether complexes in the gas phase

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    37. Mourgues, P; Chamot-Rooke, J; van der Rest, G; Nedev, H; Audier, HE; McMahon, TB
      Catalyzed keto-enol tautomerism of ionized acetone: a Fourier transform ion cyclotron resonance mass spectrometry study of proton transport isomerization

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    38. Edelson-Averbukh, M; Mandelbaum, A
      Stereospecific elimination of dihydropyran from protonated tetrahydropyranyl (THP) difunctional derivatives upon chemical ionization and collision-induced dissociation: intramolecular interactions in polyfunctional ions

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    39. Tjelta, BL; Walter, D; Armentrout, PB
      Determination of weak Fe+-L bond energies (L = Ar, Kr, Xe, N-2, and CO2) by ligand exchange reactions and collision-induced dissociation

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    40. Jackson, P; Harvey, JN; Schroder, D; Schwarz, H
      Structure and reactivity of the prototype iron-oxide cluster Fe2O2+

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    41. Xu, HW; Zhang, YP; Navrotsky, A
      Enthalpies of formation of microporous titanosilicates ETS-4 and ETS-10

      MICROPOROUS AND MESOPOROUS MATERIALS
    42. Dimur, C; Pauzat, F; Ellinger, Y; Berthier, G
      Looking for the PC bond in space: HPCO and HPCS as possible tracers

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    43. Stepanenko, T; Lapinski, L; Nowak, MJ; Kwiatkowski, JS; Leszczynski, J
      Tautomerism and infrared spectra of 2-thiopurine: an experimental matrix isolation and theoretical ab initio and density functional theory study

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    44. Palafox, MA; Rastogi, VK; Singh, C; Tanwar, RP
      Ab initio calculations, FTIR and Raman spectra of 2,3-difluorobenzonitrile

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    45. Senosiain, JP; Han, JH; Musgrave, CB; Golden, DM
      Use of quantum methods for a consistent approach to combustion modelling: Hydrocarbon bond dissociation energies

      FARADAY DISCUSSIONS
    46. Xia, WS; Zhu, RS; Lin, MC; Mebel, AM
      Low-energy paths for the unimolecular decomposition of CH3OH: A G2M/statistical theory study

      FARADAY DISCUSSIONS
    47. Bernard, C
      Thermodynamic, kinetic and mass transport calculations, as the basis for materials processing by CVD

      JOURNAL DE PHYSIQUE IV
    48. Vamvakas, VE; Berjoan, R; Schamm, S; Davazoglou, D; Vahlas, C
      Low pressure chemical vapor deposition of silicon oxynitride films using tetraethylorthosilicate, dichlorosilane and ammonia mixtures

      JOURNAL DE PHYSIQUE IV
    49. Pons, M; Meziere, J; Dedulle, JM; Kuan, SWT; Blanquet, E; Bernard, C; Ferret, P; Di Cioccio, L; Billon, T; Madar, R
      Simulation of the large-area growth of homoepitaxial 4H-SiC by chemical vapor deposition

      JOURNAL DE PHYSIQUE IV
    50. Zils, R; Inomata, S; Imamura, T; Miyoshi, A; Washida, N
      Determination of the equilibrium constant and thermodynamic parameters forthe reaction of pentadienyl radicals with O-2

      JOURNAL OF PHYSICAL CHEMISTRY A
    51. Weber, KH; Tao, FM
      Ionic dissociation of perchloric acid in microsolvated clusters

      JOURNAL OF PHYSICAL CHEMISTRY A
    52. Nagashima, N; Kudoh, S; Takayanagi, M; Nakata, M
      UV-induced photoisomerization of acetylacetone and identification of less-stable isomers by low-temperature matrix-isolation infrared spectroscopy and density functional theory calculation

      JOURNAL OF PHYSICAL CHEMISTRY A
    53. Schoeller, WW; Begemann, C; Niecke, E; Gudat, D
      Electronic structure of the 2.4-diphosphacyclobutane-diyl-1.3 and substituted derivatives

      JOURNAL OF PHYSICAL CHEMISTRY A
    54. Freeman, F; Kasner, ML; Hehre, WJ
      An ab initio theory and density functional theory (DFT) study of conformers of tetrahydro-2H-pyran

      JOURNAL OF PHYSICAL CHEMISTRY A
    55. Balucani, N; Mebel, AM; Lee, YT; Kaiser, RI
      A combined crossed molecular beam and ab initio study of the reactions C-2(X-1 Sigma(+)(g), a(3)Pi(u))+C2H4 -> n-C4H3(X(2)A ')+H(S-2(1/2))

      JOURNAL OF PHYSICAL CHEMISTRY A
    56. Luckens, WW; Bucher, JJ; Edelstein, NM; Shuh, DK
      Radiolysis of TcO4(-) in alkaline, nitrate solutions: Reduction by NO32-

      JOURNAL OF PHYSICAL CHEMISTRY A
    57. Guthrie, JP
      Heats of formation from DFT calculations: An examination of several parameterizations

      JOURNAL OF PHYSICAL CHEMISTRY A
    58. Prall, M; Wittkopp, A; Schreiner, PR
      Can fulvenes form from enediynes? A systematic high-level computational study on parent and benzannelated enediyne and enyne-allene cyclizations

      JOURNAL OF PHYSICAL CHEMISTRY A
    59. Shoeib, T; El Aribi, H; Siu, KWM; Hopkinson, AC
      A study of silver (I) ion-organonitrile complexes: Ion structures, bindingenergies, and substituent effects

      JOURNAL OF PHYSICAL CHEMISTRY A
    60. Stefanic, I; Bonifacic, M; Asmus, KD; Armstrong, DA
      Absolute rate constants and yields of transients from hydroxyl radical andH atom attack on glycine and methyl-substituted glycine anions

      JOURNAL OF PHYSICAL CHEMISTRY A
    61. Chim, RYL; Kennedy, RA; Tuckett, RP; Zhou, WD; Jarvis, GK; Collins, DJ; Hatherly, PA
      Fragmentation of energy-selected SF5CF3+ probed by threshold photoelectronphotoion coincidence spectroscopy: Bond dissociation energy of SF5-CF3 andits atmospheric implications

      JOURNAL OF PHYSICAL CHEMISTRY A
    62. Rue, C; Armentrout, PB; Kretzschmar, I; Schroder, D; Schwarz, H
      Guided ion beam studies of the reactions of Fe+ and Co+ with CS2 and COS

      JOURNAL OF PHYSICAL CHEMISTRY A
    63. Rodgers, MT
      Substituent effects in the binding of alkali metal ions to pyridines studied by threshold collision-induced dissociation and ab initio theory: The aminopyridines

      JOURNAL OF PHYSICAL CHEMISTRY A
    64. Legge, FS; Nyberg, GL; Peel, JB
      DFT calculations for Cu-, Ag-, and Au-containing molecules

      JOURNAL OF PHYSICAL CHEMISTRY A
    65. Nandi, S; Arnold, PA; Carpenter, BK; Nimlos, MR; Dayton, DC; Ellison, GB
      Polarized infrared absorption spectra of matrix-isolated allyl radicals

      JOURNAL OF PHYSICAL CHEMISTRY A
    66. Pramann, A; Nakamura, Y; Nakajima, A; Kaya, K
      Photoelectron spectroscopy of yttrium oxide cluster anions: Effects of oxygen and metal atom addition

      JOURNAL OF PHYSICAL CHEMISTRY A
    67. Kovacs, D; Jackson, JE
      CH2+CO2 -> CH2O+CO, one-step oxygen atom abstraction or addition/fragmentation via alpha-lactone?

      JOURNAL OF PHYSICAL CHEMISTRY A
    68. Van Speybroeck, V; Borremans, Y; Van Neck, D; Waroquier, M; Wauters, S; Saeys, M; Marin, GB
      Ab initio study of radical reactions: Cyclization pathways for the butylbenzene radical (II)

      JOURNAL OF PHYSICAL CHEMISTRY A
    69. Sorescu, DC; Thompson, DL
      Quantum mechanical studies of pressure effects in crystalline ammonium dinitramide

      JOURNAL OF PHYSICAL CHEMISTRY A
    70. Mebel, AM; Hwang, DY
      Theoretical study of the reaction mechanism of Fe atoms with H2O, H2S, O-2and H+

      JOURNAL OF PHYSICAL CHEMISTRY A
    71. Politzer, P; Lane, P; Grice, ME
      Energetics of aluminum combustion

      JOURNAL OF PHYSICAL CHEMISTRY A
    72. Zhang, LN; Zhou, MF; Shao, LM; Wang, WN; Fan, KN; Qin, QZ
      Reactions of Fe with H2O and FeO with H-2. A combined matrix isolation FTIR and theoretical study

      JOURNAL OF PHYSICAL CHEMISTRY A
    73. Lazarou, YG; Prosmitis, AV; Papadimitriou, VC; Papagiannakopoulos, P
      Theoretical calculation of bond dissociation energies and enthalpies of formation for halogenated molecules

      JOURNAL OF PHYSICAL CHEMISTRY A
    74. Henry, DJ; Parkinson, CJ; Mayer, PM; Radom, L
      Bond dissociation energies and radical stabilization energies associated with substituted methyl radicals

      JOURNAL OF PHYSICAL CHEMISTRY A
    75. Montoya, A; Truong, TTT; Mondragon, F; Truong, TN
      CO desorption from oxygen species on carbonaceous surface: 1. Effects of the local structure of the active site and the surface coverage

      JOURNAL OF PHYSICAL CHEMISTRY A
    76. Knyazev, VD; Slagle, IR
      Kinetics of the reactions of n-alkyl (C2H5, n-C3H7, and n-C4H9) radicals with CH3

      JOURNAL OF PHYSICAL CHEMISTRY A
    77. Smith, GD; Bell, R; Borodin, O; Jaffe, RL
      A density functional theory study of the structure and energetics of zincate complexes

      JOURNAL OF PHYSICAL CHEMISTRY A
    78. Sahnoun, R; Mijoule, C
      Density functional study of metal-arene compounds: Mono(benzene)chromium, bis(benzene)chromium and their cations

      JOURNAL OF PHYSICAL CHEMISTRY A
    79. Zhu, RS; Lin, MC
      The CH3+HO2 reaction: First-principles prediction of its rate constant andproduct branching probabilities

      JOURNAL OF PHYSICAL CHEMISTRY A
    80. Martinez-Nunez, E; Varandas, AJC
      Single-valued DMBE potential energy surface for HSO: A distributed n-body polynomial approach

      JOURNAL OF PHYSICAL CHEMISTRY A
    81. Baklanov, AV; Krasnoperov, LN
      UV absorption spectrum and rate constant for self-reaction of silyl radicals

      JOURNAL OF PHYSICAL CHEMISTRY A
    82. Sorescu, DC; Boatz, JA; Thompson, DL
      Classical and quantum-mechanical studies of crystalline FOX-7 (1,1-diamino-2,2-dinitroethylene)

      JOURNAL OF PHYSICAL CHEMISTRY A
    83. Kwon, O; McKee, ML
      Theoretical calculations on the NCCP potential energy surface

      JOURNAL OF PHYSICAL CHEMISTRY A
    84. Zemski, KA; Justes, DR; Bell, RC; Castleman, AW
      Reactions of niobium and tantalum oxide cluster cations and anions with n-butane

      JOURNAL OF PHYSICAL CHEMISTRY A
    85. Larson, LJ; Tao, FM
      Interactions and reactions of sulfur trioxide, water, and ammonia: An ab initio and density functional theory study

      JOURNAL OF PHYSICAL CHEMISTRY A
    86. Bozzelli, JW; Jung, DW
      Theoretical investigation on stability of the C center dot H2OCl radical

      JOURNAL OF PHYSICAL CHEMISTRY A
    87. Fau, S; Bartlett, RJ
      Possible products of the end-on addition of N-3(-) to N-5(+) and their stability

      JOURNAL OF PHYSICAL CHEMISTRY A
    88. Dubnikova, F; Lifshitz, A
      Isomerization of indole. Quantum chemical calculations and kinetic modeling

      JOURNAL OF PHYSICAL CHEMISTRY A
    89. Knyazev, VD; Slagle, IR
      Kinetics of the reactions of allyl and propargyl radicals with CH3

      JOURNAL OF PHYSICAL CHEMISTRY A
    90. Ngugen, TL; Mebel, AM; Kaiser, RI
      A theoretical investigation of the triplet carbon atom C(P-3) plus vinyl radical C2H3((2)A ') reaction and thermochemistry of C3Hn (n=1-4) species

      JOURNAL OF PHYSICAL CHEMISTRY A
    91. Yu, HG; Nyman, G
      An interpolated ab initio quantum scattering study of the temperature dependence of the CH3+HBr -> CH4+Br reaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    92. Rodgers, MT
      Substituent effects in the binding of alkali metal ions to pyridines, studied by threshold collision-induced dissociation and ab initio theory: The methylpyridines

      JOURNAL OF PHYSICAL CHEMISTRY A
    93. Kristyan, S; Ruzsinszky, A; Csonka, GI
      Reproducing Gaussian-3 total energy using fitted atomic correlation parameters for the rapid estimation of correlation energy from partial charges method and Hartree-Fock results

      JOURNAL OF PHYSICAL CHEMISTRY A
    94. DeTar, DF
      Thermochemical values of oxygen-containing compounds from ab initio calculations: 2. High accuracy enthalpies of formation of alcohols and ethers

      JOURNAL OF PHYSICAL CHEMISTRY A
    95. Stoliarov, SI; Bencsura, A; Shafir, E; Knyazev, VD; Slagle, IR
      Kinetics of the reaction of the CHCl2 radical with oxygen atoms

      JOURNAL OF PHYSICAL CHEMISTRY A
    96. Zhang, LN; Qin, QZ
      Computational studies on the reaction pathways of CF3Br with O(D-1,P-3) atoms

      JOURNAL OF PHYSICAL CHEMISTRY A
    97. Swihart, MT; Catoire, L
      Reactions in the Al-H-Cl system studied by ab initio molecular orbital anddensity functional methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    98. Gal, JF; Maria, PC; Raczynska, ED
      Thermochemical aspects of proton transfer in the gas phase

      JOURNAL OF MASS SPECTROMETRY
    99. Gibson, JK
      Reactions of actinide ions with ethylene oxide

      JOURNAL OF MASS SPECTROMETRY
    100. Timoshkin, AY
      Comparative DFT study of group 13-15 rings: Structure, bonding and thermochemistry

      PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS


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Documento generato il 09/08/20 alle ore 06:14:03