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La ricerca find articoli where soggetti phrase all words 'computational chemistry' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 128 riferimenti
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    1. Saettel, NJ; Oxgaard, J; Wiest, O
      Pericyclic reactions of radical cations

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    2. Hirt, UH; Schuster, MFH; French, AN; Wiest, OG; Wirth, T
      Chiral hypervalent organo-iodine(III) compounds

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    3. Vivekananda, S; Raghunath, P; Bhanuprakash, K; Srinivas, R
      Characterization of ammonia phosphorus oxide H3NPO+ ions and their neutralcounterparts by mass spectrometry and computational chemistry

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    4. Totten, LA; Roberts, AL
      Calculated one- and two-electron reduction potentials and related molecular descriptors for reduction of alkyl and vinyl halides in water

      CRITICAL REVIEWS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY
    5. Robb, MA; Olivucci, M
      Photochemical processes: potential energy surface topology and rationalization using VB arguments

      JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
    6. Zeng, J; Treutlein, HR; Rudy, GB
      Predicting sequences and structures of MHC-binding peptides: a computational combinatorial approach

      JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
    7. Maday, Y; Turinici, G
      Numerical analysis of the adiabatic variable method for the approximation of the nuclear Hamiltonian

      ESAIM-MATHEMATICAL MODELLING AND NUMERICAL ANALYSIS-MODELISATION MATHEMATIQUE ET ANALYSE NUMERIQUE
    8. Sawyer, TK
      Drug design - Chemistry and biology

      BIOTECHNIQUES
    9. Zeng, J; Nheu, T; Zorzet, A; Catimel, B; Nice, E; Maruta, H; Burgess, AW; Treutlein, HR
      Design of inhibitors of Ras-Raf interaction using a computational combinatorial algorithm

      PROTEIN ENGINEERING
    10. Aubauer, C; Klapotke, TM; Schulz, A
      On the bonding, structure and thermodynamics of phosphorus halide boron halide complexes X3P center dot BY3 (X, Y=Cl, Br, I)

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    11. Wessel, MD; Mente, S
      Chapter 25. ADME by computer

      ANNUAL REPORTS IN MEDICINAL CHEMISTRY, VOL 36
    12. Yan, LB; Bailey, GW
      Sorption and abiotic redox transformation of nitrobenzene at the smectite-water interface

      JOURNAL OF COLLOID AND INTERFACE SCIENCE
    13. Cramer, CJ; Kormos, BL; Winget, P; Audette, VM; Beebe, JM; Brauer, CS; Burdick, WR; Cochran, EW; Eklov, BM; Giese, TJ; Jun, Y; Kesavan, LSD; Kinsinger, CR; Minyaev, ME; Rajamani, R; Salsbury, JS; Stubbs, JM; Surek, JT; Thompson, JD; Voelz, VA; Wick, CD; Zhang, L
      A cooperative molecular modeling exercise - The hypersurface as classroom

      JOURNAL OF CHEMICAL EDUCATION
    14. Montgomery, CD
      Integrating molecular modeling into the inorganic chemistry laboratory

      JOURNAL OF CHEMICAL EDUCATION
    15. Montgomery, CD
      Mechanisms of pentacoordinate pseudorotation. A molecular modeling study of PF5

      JOURNAL OF CHEMICAL EDUCATION
    16. Schmidt, WF; Bilboulian, S; Rice, CP; Fettinger, JC; McConnell, LL; Hapeman, CJ
      Thermodynamic, spectroscopic, and computational evidence for the irreversible conversion of beta- to alpha-endosulfan

      JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
    17. Redondo, P; Largo, A; Garcia, F; Barrientos, C
      Theoretical study of AlC3+

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    18. Kremer, C; Melian, C; Torres, J; Juanico, MP; Lamas, C; Pezaroglo, H; Manta, E; Schumann, H; Pickardt, J; Girgsdies, F; Ventura, ON; Lloret, F
      Synthesis, structure and magnetic properties of Mn(II) and Cu(II) complexes with the dicyano-acetic acid methyl ester anion

      INORGANICA CHIMICA ACTA
    19. Jurasek, L; Kristofova, L; Sun, YJ; Argyropoulos, DS
      Alkaline oxidative degradation of diphenylmethane structures - Activation energy and computational analysis of the reaction mechanism

      CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
    20. Gerzabek, MH; Aquino, AJA; Haberhauer, G; Tunega, D; Lischka, H
      Molecular modelling - opportunities for soil research

      BODENKULTUR
    21. Kuzek, D; Pace, RJ
      Probing the Mn oxidation states in the OEC. Insights from spectroscopic, computational and kinetic data

      BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
    22. Lipkowitz, KB
      Atomistic modeling of enantioselection in chromatography

      JOURNAL OF CHROMATOGRAPHY A
    23. Truhlar, DG
      Perspective on "Principles for a direct SCF approach to LCAO-MO ab initio calculations" - Almlof J, Faegri K Jr, Korsell K (1982) J Comput Chem 3 : 385-399

      THEORETICAL CHEMISTRY ACCOUNTS
    24. Morgon, NH; Xavier, LA; Riveros, JM
      Gas-phase nucleophilic reactions of Ge(OCH3)(4): experimental and computational characterization of pentacoordinated Ge anions

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    25. Scarfe, GB; Clayton, E; Wilson, ID; Nicholson, JK
      Identification and quantification of metabolites of 2,3,5,6-tetrafluoro-4-trifluoromethylaniline in rat urine using F-19 nuclear magnetic resonance spectroscopy, high-performance liquid chromatography-nuclear magnetic resonance spectroscopy and high-performance liquid chromatography-mass spectrometry

      JOURNAL OF CHROMATOGRAPHY B
    26. Hawick, KA; Grove, DA; Coddington, PD; Buntine, MA
      Commodity cluster computing for computational chemistry

      INTERNET JOURNAL OF CHEMISTRY
    27. Kewley, RH; Embrechts, MJ; Breneman, C
      Data strip mining for the virtual design of pharmaceuticals with neural networks

      IEEE TRANSACTIONS ON NEURAL NETWORKS
    28. Nakamura, K; Nakamoto, T; Moriizumi, T
      Prediction of QCM gas sensor responses and calculation of electrostatic contribution to sensor responses using a computational chemistry method

      MATERIALS SCIENCE & ENGINEERING C-BIOMIMETIC AND SUPRAMOLECULAR SYSTEMS
    29. Yajima, K; Ueda, Y; Tsuruya, H; Kanougi, T; Oumi, Y; Ammal, SSC; Takami, S; Kubo, M; Miyamoto, A
      Combinatorial computational chemistry approach to the design of deNO(x) catalysts

      APPLIED CATALYSIS A-GENERAL
    30. Miyamoto, A; Kubo, M; Takami, S; Tamura, H; Zhou, H
      Miyamoto Laboratory, Tohoku University

      JOURNAL OF JAPANESE SOCIETY OF TRIBOLOGISTS
    31. Schefzick, S; Lindner, W; Lipkowitz, KB; Jalaie, M
      Enantiodiscrimination by a quinine-based chiral stationary phase: A computational study

      CHIRALITY
    32. Blackledge, CA; Partridge, EA; Wilson, ID; Nicholson, JK
      The metabolism and excretion of [C-14] 2-and 4-chlorobenzoic acids in the rat

      JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
    33. Nishijima, K; Nishida, H; Yamashita, Y; Ito, M; Onuki, Y; Mizota, M; Miyano, S
      Synthesis and diuretic activity of bicyclic fused heterocycles containing oxime-O-sulfonic acid moiety

      EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
    34. Kong, J; White, CA; Krylov, AI; Sherrill, D; Adamson, RD; Furlani, TR; Lee, MS; Lee, AM; Gwaltney, SR; Adams, TR; Ochsenfeld, C; Gilbert, ATB; Kedziora, GS; Rassolov, VA; Maurice, DR; Nair, N; Shao, YH; Besley, NA; Maslen, PE; Dombroski, JP; Daschel, H; Zhang, WM; Korambath, PP; Baker, J; Byrd, EFC; Van Voorhis, T; Oumi, M; Hirata, S; Hsu, CP; Ishikawa, N; Florian, J; Warshel, A; Johnson, BG; Gill, PMW; Head-Gordon, M; Pople, JA
      Q-chem 2.0: A high-performance ab initio electronic structure program package

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    35. Schulten, HR; Leinweber, P
      New insights into organic-mineral particles: composition, properties and models of molecular structure

      BIOLOGY AND FERTILITY OF SOILS
    36. Andreoni, W; Curioni, A
      New advances in chemistry and materials science with CPMD and parallel computing

      PARALLEL COMPUTING
    37. Bernholdt, DE
      Scalability of correlated electronic structure calculations on parallel computers: A case study of the RI-MP2 method

      PARALLEL COMPUTING
    38. Gorb, L; Yanov, I; Leszczynski, J
      High performance computing on the Cray T3E and IBM SP2 systems with the parallel version of GAUSSIAN 94

      PARALLEL COMPUTING
    39. Yamamoto, A
      Organotransition-metal chemistry: past development and future outlook

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    40. Smith, LA; Hammond, RB; Roberts, KJ; Machin, D; McLeod, G
      Determination of the crystal structure of anhydrous sodium dodecyl sulphate using a combination of synchrotron radiation powder diffraction and molecular modelling techniques

      JOURNAL OF MOLECULAR STRUCTURE
    41. Romano, RM; Della Vedova, CO
      N-sulfinylimine compounds, R-N=S=O: a chemistry family with strong temperament

      JOURNAL OF MOLECULAR STRUCTURE
    42. Kim, SC; Massoth, FE
      Hydrodenitrogenation activities of methyl-substituted indoles

      JOURNAL OF CATALYSIS
    43. Bolding, B; Baldridge, K
      Multithreaded shared memory parallel implementation of the electronic structure code GAMESS

      COMPUTER PHYSICS COMMUNICATIONS
    44. Tilson, JL; Ermler, WC; Pitzer, RM
      Parallel spin-orbit coupled configuration interaction

      COMPUTER PHYSICS COMMUNICATIONS
    45. Fletcher, GD; Schmidt, MW; Bode, BM; Gordon, MS
      The Distributed Data Interface in GAMESS

      COMPUTER PHYSICS COMMUNICATIONS
    46. Kendall, RA; Apra, E; Bernholdt, DE; Bylaska, EJ; Dupuis, M; Fann, GI; Harrison, RJ; Ju, JL; Nichols, JA; Nieplocha, J; Straatsma, TP; Windus, TL; Wong, AT
      High performance computational chemistry: An overview of NWChem a distributed parallel application

      COMPUTER PHYSICS COMMUNICATIONS
    47. Luthi, HP
      Metacomputing, an emerging technology?

      COMPUTER PHYSICS COMMUNICATIONS
    48. Portmann, S; Luthi, HP
      MOLEKEL: An interactive molecular graphics tool

      CHIMIA
    49. Weber, J
      Progresses towards the advanced computational chemistry of increasingly complex systems

      CHIMIA
    50. Lipkowitz, KB
      Atomistic modeling of enantioselective binding

      ACCOUNTS OF CHEMICAL RESEARCH
    51. Mizukami, K; Kobayashi, Y; Morito, H; Takami, S; Kubo, M; Belosludov, R; Miyamoto, A
      Molecular dynamics studies of surface difference effect on gas separation by zeolite membranes

      JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS
    52. Takami, S; Zhou, H; Tamura, H; Kubo, M; Miyamoto, A
      Computational chemistry study on initial stages of nitridation of silicon surfaces

      JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS
    53. Liu, XY; Jeffries, HE; Sexton, KG
      Hydroxyl radical and ozone initiated photochemical reactions of 1,3-butadiene

      ATMOSPHERIC ENVIRONMENT
    54. Kleijn, CR; Kuijlaars, KJ; Okkerse, M; van Santen, H; van den Akker, HEA
      Some recent developments in chemical vapor deposition process and equipment modeling

      JOURNAL DE PHYSIQUE IV
    55. White, WE
      Effects of chemical reactivity on the toxicity of phosphorus fluoridates

      SAR AND QSAR IN ENVIRONMENTAL RESEARCH
    56. Yuan, CY; Li, SS; Yuan, SG
      Computational and theoretical chemistry in structure-reactivity studies oforganophosphorus compounds

      PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS
    57. Neves, M; Fausto, A
      Prediction of Tc-99m-Biguanide complex structures and their interactions with biological molecules by molecular mechanics calculations

      NUCLEAR MEDICINE AND BIOLOGY
    58. Jolliffe, KA; Langford, SJ; Oliver, AM; Shephard, MJ; Paddon-Row, MN
      A new class of giant tetrads for studying aspects of long-range intramolecular electron transfer processes: Synthesis and computational studies

      CHEMISTRY-A EUROPEAN JOURNAL
    59. Pejov, L; Stefov, V; Soptrajanov, B
      DFT computational and experimental study of indole continuum solvation

      VIBRATIONAL SPECTROSCOPY
    60. Zeng, J; Treutlein, HR
      A method for computational combinatorial peptide design of inhibitors of Ras protein

      PROTEIN ENGINEERING
    61. Ammal, SSC; Takami, S; Kubo, M; Miyamoto, A
      Integrated computational chemistry system for catalysts design

      BULLETIN OF MATERIALS SCIENCE
    62. Leinweber, P; Schulten, HR
      Advances in analytical pyrolysis of soil organic matter

      JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
    63. Fletcher, GD; Schmidt, MW; Gordon, MS
      Developments in parallel electronic structure theory

      ADVANCES IN CHEMICAL PHYSICS
    64. Romano, RM; Della Vedova, CO
      Hindered planar conformation of ortho disubstituted N-sulfinyl-benzenamines: non-planar syn structures prevalence over anti R-N=S=O configurations

      JOURNAL OF MOLECULAR STRUCTURE
    65. Romano, RM; Della Vedova, CO; Hildebrandt, P
      Spectroscopic and structural properties of N-sulfinyl-benzenamine, O=S=N-C6H5

      JOURNAL OF MOLECULAR STRUCTURE
    66. Romano, RM; Della Vedova, CO
      Bis(sulfinylamino)selane, Se(NSO)(2): between S(NSO)(2) and Te(NSO)(2) in theoretical and spectroscopical considerations

      JOURNAL OF MOLECULAR STRUCTURE
    67. Poon, T; Bodolosky, SA; Norris, CM
      An integrated molecular modeling and melting point experiment for the organic chemistry laboratory

      JOURNAL OF CHEMICAL EDUCATION
    68. Faglioni, F; Goddard, WA
      GVB-RP: A reliable MCSCF wave function for large systems

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    69. Escuder-Gilabert, L; Martin-Biosca, Y; Villanueva-Camanas, RM; Medina-Hernandez, MJ; Sagrado, S
      The chromatographic quantification of hydrophobicity using micellar mobilephases

      CHROMATOGRAPHIA
    70. Dixon, DA; Feller, D
      Computational chemistry and process design

      CHEMICAL ENGINEERING SCIENCE
    71. COLVIN ME; HATCH FT; FELTON JS
      CHEMICAL AND BIOLOGICAL FACTORS AFFECTING MUTAGEN POTENCY

      Mutation research. Fundamental and molecular mechanisms of mutagenesis
    72. LOUWEN JN; VOGT ETC
      SEMIEMPIRICAL ATOMIC CHARGES FOR USE IN COMPUTATIONAL CHEMISTRY OF MOLECULAR-SIEVES

      Journal of molecular catalysis. A, Chemical
    73. CRUZNEIRA C; LANGLEY R; BASH PA
      INTERACTIVE MOLECULAR MODELING WITH VIRTUAL-REALITY AND EMPIRICAL ENERGY SIMULATIONS

      SAR and QSAR in environmental research (Print)
    74. BHATTACHARJEE AK; KARLE JM
      FUNCTIONAL CORRELATION OF MOLECULAR ELECTRONIC-PROPERTIES WITH POTENCY OF SYNTHETIC CARBINOLAMINE ANTIMALARIAL AGENTS

      Bioorganic & medicinal chemistry
    75. BALLABIO M; BOVERAT M; GASSER L; MARIC D; HABERHAUER S; HENRIET C; HAUSAMMANN R
      PARALLELIZATION OF SCIENTIFIC APPLICATIONS ON THE SX-4 - THE CSCS SCSC-NEC JOINT PROGRAM IN APPLICATION PORTING AND DEVELOPMENT/

      NEC research & development
    76. Ihara, T; Nomura, A; Nakagama, T; Hobo, T
      Molecular-dynamics simulation of chiral selectors immobilized onto an amorphous silica surface

      BUNSEKI KAGAKU
    77. Kiel, JL; Alls, JL; Holwitt, EA; Stribling, LJV; Parker, JE
      Thermochemiluminescence as a technique for radio frequency radiation dosimetry

      BIOELECTROCHEMISTRY AND BIOENERGETICS
    78. DAI RK; ZHAI SP; WEI XX; PINCUS MR; VESTAL RE; FRIEDMAN FK
      INHIBITION OF HUMAN CYTOCHROME-P450 1A2 BY FLAVONES - A MOLECULAR MODELING STUDY

      Journal of protein chemistry
    79. CHASMAN D; BEACHY MD; WANG LM; FRIESNER RA
      PARALLEL PSEUDOSPECTRAL ELECTRONIC-STRUCTURE - I - HARTREE-FOCK CALCULATIONS

      Journal of computational chemistry
    80. VONARNIM M; AHLRICHS R
      PERFORMANCE OF PARALLEL TURBOMOLE FOR DENSITY-FUNCTIONAL CALCULATIONS

      Journal of computational chemistry
    81. DOBBYN AJ; KNOWLES PJ; HARRISON RJ
      PARALLEL INTERNALLY CONTRACTED MULTIREFERENCE CONFIGURATION-INTERACTION

      Journal of computational chemistry
    82. HOFFMANN R
      QUALITATIVE THINKING IN THE AGE OF MODERN COMPUTATIONAL CHEMISTRY - OR WHAT SALEM,LIONEL KNOWS

      Journal of molecular structure. Theochem
    83. BRUNETON C; HOFF C; BARTON PI
      THERMAL-STABILITY ANALYSIS VIA ELUCIDATION OF HAZARDOUS REACTION STOICHIOMETRIES

      Computers & chemical engineering
    84. URIA JFV; ALVAREZ CA
      USING SPLINE FUNCTIONS FOR OBTAINING ACCURATE PARTIAL MOLAR VOLUMES IN BINARY-MIXTURES

      Computers & chemistry
    85. INADA Y
      NONEMPIRICAL ANALYSIS OF THE CHEMICAL-REACTION OF CESIUM WITH STEAM -CS-]CSOH+H, IN SEVERE LIGHT-WATER REACTOR ACCIDENTS(H2O)

      Journal of Nuclear Science and Technology
    86. STEPHAN F; WENZEL W
      AN ALGORITHM FOR THE MULTIREFERENCE CONFIGURATION-INTERACTION METHOD ON DISTRIBUTED-MEMORY ARCHITECTURES

      The Journal of chemical physics
    87. KIM A; MUSFELDT JL
      UNDERSTANDING CHEMICAL-STRUCTURE PHYSICAL PROPERTY RELATIONSHIPS IN POLYMERS THROUGH MOLECULAR MODELING AND THERMAL-ANALYSIS TECHNIQUES

      Journal of chemical education
    88. MAGINN SJ
      ANALYTICAL APPLICATIONS OF SYNCHROTRON-RADIATION

      Analyst
    89. COSSEBARBI A; RAJI M
      CONSTRAINED AND UNCONSTRAINED CHIRALITY FUNCTIONS - A NEW METHOD, GOING FROM DISCRETE TO CONTINUOUS SPACE, TO FIND THE BEST OVERLAP BETWEENENANTIOMER ATOMS

      Structural chemistry
    90. BOUDREAU RJ; MERTZ JE
      THE PREDICTION OF THE STRUCTURE OF TECHNETIUM(V) COMPLEXES USING DENSITY-FUNCTIONAL TECHNIQUES

      Nuclear medicine and biology
    91. KAKUCHI T; UESAKA T; OBATA M; YOKOTA K
      CHIRALITY INDUCTION IN CYCLO-COPOLYMERIZA TION ARISING FROM THE CHIRAL TWIST OF TEMPLATES

      Kobunshi ronbunshu
    92. MARRONE TJ; BRIGGS JM; MCCAMMON JA
      STRUCTURE-BASED DRUG DESIGN - COMPUTATIONAL ADVANCES

      Annual review of pharmacology and toxicology
    93. MIYAMOTO A
      INTEGRATED COMPUTATIONAL CHEMISTRY SYSTEM FOR THE DESIGN OF HETEROGENEOUS CATALYSTS AND NANOSTRUCTURED MATERIALS

      Bulletin of Materials Science
    94. BECK B; CLARK T; GLEN RC
      VESPA - A NEW, FAST APPROACH TO ELECTROSTATIC POTENTIAL-DERIVED ATOMIC CHARGES FROM SEMIEMPIRICAL METHODS

      Journal of computational chemistry
    95. SCHALLEY CA; DIETERLE M; SCHRODER D; SCHWARZ H; UGGERUD E
      ON THE CLEAVAGE OF THE PEROXIDE O-O BOND IN METHYL HYDROPEROXIDE AND DIMETHYL PEROXIDE UPON PROTONATION

      International journal of mass spectrometry and ion processes
    96. INADA Y; AKAGANE K
      NONEMPIRICAL ANALYSIS OF THE CHEMICAL-REACTIONS OF IODINE WITH STEAM - I-]HI+OH AND I+H2O-]IOH+H, IN SEVERE LIGHT-WATER REACTOR ACCIDENTS(H2O)

      Journal of Nuclear Science and Technology
    97. FRIESNER RA; GUNN JR
      COMPUTATIONAL STUDIES OF PROTEIN-FOLDING

      Annual review of biophysics and biomolecular structure
    98. NIEPLOCHA J; HARRISON RJ; LITTLEFIELD RJ
      GLOBAL ARRAYS - A NONUNIFORM MEMORY ACCESS PROGRAMMING-MODEL FOR HIGH-PERFORMANCE COMPUTERS

      Journal of supercomputing
    99. LIPKOWITZ KB; STOEHR CM
      DETAILED EXPERIMENTAL AND THEORETICAL-ANALYSIS OF CHIRAL DISCRIMINATION - ENANTIOSELECTIVE BINDING OF R S METHYL MANDELATE BY BETA-CYCLODEXTRIN/

      Chirality
    100. BECK B; GLEN RC; CLARK T
      THE INHIBITION OF ALPHA-CHYMOTRYPSIN PREDICTED USING THEORETICALLY DERIVED MOLECULAR-PROPERTIES

      Journal of molecular graphics


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Documento generato il 24/10/20 alle ore 22:31:15