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    1. Michael Riesen; Gursel Serpen
      Validation of a bayesian belief network representation for posterior probability calculations on national crime victimization survey.

      Artificial intelligence and law
    2. Nasar, RS; Cerqueira, M; Longo, E; Varela, JA; Beltran, A
      Experimental and theoretical study of the ferroelectric and piezoelectric behavior of strontium-doped PZT

      JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
    3. Cortright, RD; Dumesic, JA
      Kinetics of heterogeneous catalytic reactions: Analysis of reaction schemes

      ADVANCES IN CATALYSIS, VOL 46
    4. 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
    5. Lydersen, E; Lofgren, S
      Potential effects of metals in reacidified limed water bodies in Norway and Sweden

      ENVIRONMENTAL MONITORING AND ASSESSMENT
    6. Visiers, I; Ballesteros, JA; Weinstein, H
      Three-dimensional representations of G protein-coupled receptor structuresand mechanisms

      G PROTEIN PATHWAYS, PT A, RECEPTORS
    7. 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
    8. 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
    9. 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
    10. Alkorta, I; Rozas, I; Elguero, J
      Theoretical study of the Si-H group as potential hydrogen bond donor

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    11. 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
    12. Ahmed, SM; Ahmed, SA
      Geometrical stability and energy storage of some conducting large aromaticsulfonate-doped polyaniline

      EUROPEAN POLYMER JOURNAL
    13. Morimoto, T; Mori, I
      The growth rate of Trivelpiece-Gould modes excited in a beam-plasma system

      ELECTRONICS AND COMMUNICATIONS IN JAPAN PART II-ELECTRONICS
    14. Karki, BB; Stixrude, L; Wentzcovitch, RM
      High-pressure elastic properties of major materials of Earth's mantle fromfirst principles

      REVIEWS OF GEOPHYSICS
    15. Blanchard, GT; Ellington, CL; Lyons, LR; Rich, FJ
      Incoherent scatter radar identification of the dayside magnetic separatrixand measurement of magnetic reconnection

      JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS
    16. Nakakushi, T; Akabane, T; Iwasaki, K; Larson, SM
      Mars: The cloud effect on the blue clearing in the Syrtis Major region

      JOURNAL OF GEOPHYSICAL RESEARCH-PLANETS
    17. Nadezhdin, EV; Lebedev, YB; Glazkova, DV; Bornholdt, D; Arman, IP; Grzeschik, KH; Hunsmann, G; Sverdlov, ED
      Identification of paralogous HERV-K LTRs on human chromosomes 3, 4, 7 and 11 in regions containing clusters of olfactory receptor genes

      MOLECULAR GENETICS AND GENOMICS
    18. 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
    19. Forner, W; Badawi, HM
      Theoretical vibrational spectra of cyclohexanecarboxaldehyde

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

      JOURNAL OF MOLECULAR MODELING
    21. 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
    22. 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
    23. Brown, LM; Bruccoleri, RE; Novotny, J
      Empirical free energy analysis of the engrailed Q50K homeodomain mutant-DNA complex and its mutants

      JOURNAL OF MOLECULAR MODELING
    24. Bureau, C; Doneux, C; Charlier, J; Anthoine, JL; Chong, DP
      Ring hydrolysis in the electro-oxidation of pyrrolidone analogues

      JOURNAL OF ELECTROANALYTICAL CHEMISTRY
    25. Ignaczak, A
      DFT calculations of the interaction of alkali ions with copper and silver

      JOURNAL OF ELECTROANALYTICAL CHEMISTRY
    26. Fasolka, MJ; Mayes, AM
      Block copolymer thin films: Physics and applications

      ANNUAL REVIEW OF MATERIALS RESEARCH
    27. Rustad, JR
      Molecular models of surface relaxation, hydroxylation, and surface charging at oxide-water interfaces

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

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

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    30. Shestakova, AK; Chertkov, VA; Schneider, HJ; Lysenko, KA
      A first comparison of solid state and solution structure of a complex between lanthanum nitrate and 1,9-diaza-18-crown-6

      ORGANIC LETTERS
    31. Martin, NH; Brown, JD; Nance, KH; Schaefer, HF; Schleyer, PV; Wang, ZX; Woodcock, HL
      Analysis of the origin of through-space proton NMR deshielding by selectedorganic functional groups

      ORGANIC LETTERS
    32. Dohmen, R; Pichlmeier, J; Petersen, M; Wagner, F; Scheffler, M
      Parallel FP-LAPW for distributed-memory machines

      COMPUTING IN SCIENCE & ENGINEERING
    33. Amadei, A; Iacono, B; Grego, S; Chillemi, G; Apol, MEF; Paci, E; Delfini, M; Di Nola, A
      On the use of the quasi-Gaussian entropy theory in systems of polyatomic flexible molecules

      JOURNAL OF PHYSICAL CHEMISTRY B
    34. Berthomieu, D; Krishnamurty, S; Coq, B; Delahay, G; Goursot, A
      Theoretical modeling of a copper site in a Cu(II)-Y zeolite

      JOURNAL OF PHYSICAL CHEMISTRY B
    35. Hernandez, NC; Sanz, JF
      Molecular dynamics simulations of Pd deposition on the alpha-Al2O3 (0001) surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    36. Borowski, T; Krol, M; Chruszcz, M; Broclawik, E
      First principle calculations for the non-heme iron centers of lipoxygenases: Geometrical and spectral properties

      JOURNAL OF PHYSICAL CHEMISTRY B
    37. Sorescu, DC; Jordan, KD; Avouris, P
      Theoretical study of oxygen adsorption on graphite and the (8,0) single-walled carbon nanotube

      JOURNAL OF PHYSICAL CHEMISTRY B
    38. Wick, CD; Siepmann, JJ; Schure, MR
      Simulation studies of retention in isotropic or oriented liquid n-octadecane

      JOURNAL OF PHYSICAL CHEMISTRY B
    39. 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
    40. Dudev, T; Lim, C
      Modeling Zn2+-cysteinate complexes in proteins

      JOURNAL OF PHYSICAL CHEMISTRY B
    41. 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
    42. Li, XF; Cai, ZL; Sevilla, MD
      Investigation of proton transfer within DNA base pair anion and cation radicals by density functional theory (DFT)

      JOURNAL OF PHYSICAL CHEMISTRY B
    43. de Leeuw, NH
      Density functional theory calculations of hydrogen-containing defects in forsterite, periclase, and alpha-quartz

      JOURNAL OF PHYSICAL CHEMISTRY B
    44. 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
    45. Ge, Q; Desai, S; Neurock, M; Kourtakis, K
      CO adsorption on Pt-Ru surface alloys and on the surface of Pt-Ru bulk alloy

      JOURNAL OF PHYSICAL CHEMISTRY B
    46. Ruuska, H; Pakkanen, TA
      Ab initio study of interlayer interaction of graphite: Benzene-coronene and coronene dimer two-layer models

      JOURNAL OF PHYSICAL CHEMISTRY B
    47. Damodaran, KV; Banba, S; Brooks, CL
      Application of multiple topology lambda-dynamics to a host-guest system: beta-cyclodextrin with substituted benzenes

      JOURNAL OF PHYSICAL CHEMISTRY B
    48. 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
    49. Pichierri, F; Iitaka, T; Ebisuzaki, T; Kawai, M; Bird, DM
      First-principles pseudo-potential study of the Pd(110)-c(2x2)-ethylene adsorption system

      JOURNAL OF PHYSICAL CHEMISTRY B
    50. Lin, X; Ramer, NJ; Rappe, AM; Hass, KC; Schneider, WF; Trout, BL
      Effect of particle size on the adsorption of O and S atoms on Pt: A density-functional theory study

      JOURNAL OF PHYSICAL CHEMISTRY B
    51. Ayala, R; Marcos, ES; Diaz-Moreno, S; Sole, VA; Munoz-Paez, A
      Geometry and hydration structure of Pt(II) square planar complexes [Pt(H2O)(4)](2+) and [PtCl4](2-) as studied by X-ray absorption spectroscopies andquantum-mechanical computations

      JOURNAL OF PHYSICAL CHEMISTRY B
    52. King, EM; Clark, SJ; Verdozzi, CF; Ackland, GJ
      Interaction between metallic p orbitals and the pi orbitals of organic molecules: The binding between ethylene and aluminum

      JOURNAL OF PHYSICAL CHEMISTRY B
    53. Isaev, A; Scheiner, S
      Proton conduction by a chain of water molecules in carbonic anhydrase

      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. Chen, ZX; Chen, Y; Jiang, YS
      DFT study on ferroelectricity of BaTiO3

      JOURNAL OF PHYSICAL CHEMISTRY B
    57. Rodriguez, JA; Perez, M; Jirsak, T; Gonzalez, L; Maiti, A; Larese, JZ
      DeNO(x) reactions on MgO(100), ZnxMg1-x(100), Cr(x)Mg1-(x)(100), and Cr2O3(0001): Correlation between electronic and chemical properties of mixed-metal oxides

      JOURNAL OF PHYSICAL CHEMISTRY B
    58. Dederichs, F; Petukhova, A; Daum, W
      Adsorption of CN at the Pt(111)/liquid interface by dissociation of acetonitrile and the potentiality of CO contamination: A sum-frequency generationstudy

      JOURNAL OF PHYSICAL CHEMISTRY B
    59. 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
    60. Wang, JM; Wang, W; Huo, SH; Lee, M; Kollman, PA
      Solvation model based on weighted solvent accessible surface area

      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. Vayssilov, GN; Rosch, N
      Influence of alkali and alkaline earth cations on the Bronsted acidity of zeolites

      JOURNAL OF PHYSICAL CHEMISTRY B
    63. Steckel, JA; Phung, T; Jordan, KD; Nachtigall, P
      Concerted use of slab and cluster models in an ab initio study of hydrogendesorption from the Si(100) surface

      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. Zygmunt, SA; Curtiss, LA; Iton, LE
      Protonation of an H2O dimer by a zeolitic Bronsted acid site

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

      JOURNAL OF PHYSICAL CHEMISTRY B
    67. Ta-Shma, R; Schneider, H; Mahajna, M; Katzhendler, J; Breuer, E
      A kinetic study of competing fragmentation and hydrolyses of phenyl hydrogen alpha-hydroxyiminobenzylphosphonate - a case of acid mediated inhibitionof acid catalysis

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    68. Horvat, SM; Schiesser, CH
      Polysilane and related radical rearrangements: an ab initio study of (1,2)-silyl, germyl and stannyl translocations in radicals derived from trisilanes and related species

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    69. Dua, S; Bowie, JH
      A novel anion rearrangement. The conversion of [CC(O)(CN)](-) to [NCCCO](-) in the gas phase: a joint experimental and theoretical study

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    70. Tahmassebi, D
      Substituent effects on the stability of carbodiimides

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    71. 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
    72. Munoz, JL; Garcia-Herrero, A; Asensio, JL; Auzennaeau, FI; Canada, FJ; Jimenez-Barbero, J
      Conformational selection of non-hydrolyzable glycomimetics: the conformation of N,N '-diacetylthiochitobiose bound to wheat germ agglutinin

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 1
    73. Caballero, A; Gomez-de la Torre, F; Jalon, FA; Manzano, BR; Rodriguez, AM; Trofimenko, S; Sigalas, MP
      Synthesis and characterisation of a series of ruthenium scorpionate complexes with B-H center dot center dot center dot M agostic nteractions. Crystal structure of [RuH(kappa(2)-N,BH Tp(Tn))(PMe3)(cod)] (Tp(Tn) = hydrotris[3-(2-thienyl)pyrazol-1-yl]borate)

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    74. Amoroso, AJ; Burrows, MW; Dickinson, AA; Jones, C; Willock, DJ; Wong, WT
      Geometrical preferences of complexes of terpyridine N-oxide ligands: synthesis and crystal structures of nickel(II) with terpyridine 1,1',1 ''-trioxide, terpyridine 1,1 ''-dioxide and terpyridine 1-oxide

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    75. Green, JC; Jardine, CN
      Hydrogen shifts in [W(eta-C5H5)(2)(CH3)](+); a density functional study

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    76. Tanase, T; Takeshita, N; Inoue, C; Kato, M; Yano, S; Sato, K
      Diruthenium complexes with hydrotris(1-pyrazolyl)borate face-capping ligands involving {Ru-2(mu-O or mu-OH)(mu-carboxylato)(2)} cores

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    77. Schimmelpfennig, B; Wahlgren, U; Gropen, O; Haaland, A
      The gas phase structures of tungsten chlorides: density functional theory calculations on WCl6, WCl5, WCl4, WCl3 and W2Cl6

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    78. Moineau, C; Sinou, D; Becchi, M; Bobenrieth, MJ
      Studies of unsaturated C-aryl glycosides by fast-atom bombardment mass spectrometry

      EUROPEAN JOURNAL OF MASS SPECTROMETRY
    79. 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
    80. Matar, SF; Eyert, V; Etourneau, J
      Investigation of the bonding and magnetic properties of U3Cu4Ge4 and structurally related systems

      INTERNATIONAL JOURNAL OF INORGANIC MATERIALS
    81. Gatti, F; Beck, MH; Worth, GA; Meyer, HD
      A hybrid approach of the multi-configuration time-dependent Hartree and filter-diagonalisation methods for computing bound-state spectra. Applicationto HO2

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    82. D'Anna, B; Langer, S; Ljungstrom, E; Nielsen, CJ; Ullerstam, M
      Rate coefficients and Arrhenius parameters for the reaction of the NO3 radical with acetaldehyde and acetaldehyde-1d

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    83. Holmes, NS; Adams, JW; Crowley, JN
      Uptake and reaction of HOI and IONO2 on frozen and dry NaCl/NaBr surfaces and H2SO4

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

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    85. Zhang, L; Varandas, AJC
      Dynamics of the OH(v=1,2,4)+O-3 atmospheric reaction

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    86. 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
    87. Binder, K; Muller, M; Albano, EV
      Symmetric binary polymer blends confined in thin films between competing walls: Interplay between finite size and wetting behavior

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    88. Vogt, PS; Liapine, R; Kirchner, B; Dyson, AJ; Huber, H; Marcelli, G; Sadus, RJ
      Molecular simulation of the vapour-liquid phase coexistence of neon and argon using ab initio potentials

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    89. Kuroda, Y; Kumashiro, R; Itadani, A; Nagao, M; Kobayashi, H
      A more efficient copper-ion-exchanged ZSM-5 zeolite for N-2 adsorption at room temperature: Ion-exchange in an aqueous solution of Cu(CH3COO)(2)

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    90. 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
    91. 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
    92. Minaev, BF; Minaeva, VA
      MCSCF response calculations of the excited states properties of the O-2 molecule and a part of its spectrum

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    93. Ohrn, A; Christiansen, O
      Electronic excitation energies of pyrimidine studied using coupled clusterresponse theory

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    94. Joly, HA; Howard, JA; Arteca, GA
      EPR spectroscopic study of the reaction of ground-state aluminium atoms with acyclic alcohols in a rotating cryostat

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    95. Joly, HA; Howard, JA; Arteca, GA
      EPR spectroscopic study of the reaction of ground-state aluminium atoms with cyclic alcohols in a rotating cryostat

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    96. Leonard, C; Chambaud, G; Rosmus, P; Carter, S; Handy, NC
      The selective population of the vibrational levels of thioformaldehyde

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    97. Yu, YX; Han, MH; Gao, GH
      Self-diffusion in a fluid of square-well spheres

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    98. Stein, M; Lubitz, W
      The electronic structure of the catalytic intermediate Ni-C in [NiFe] and [NiFeSe] hydrogenases

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    99. Hajgato, B; Pham-Tran, NN; Veszpremi, T; Nguyen, MT
      PCCP and its isomers: a theoretical study

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    100. Garcia, J; Lopez, ER; Lugo, L; Fernandez, J
      Modelling thermodynamic properties of iodoalkane plus alkane systems usinggroup contribution models

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS


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Documento generato il 06/06/20 alle ore 07:49:51