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La ricerca find articoli where soggetti phrase all words 'HEATS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 663 riferimenti
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    1. LEGIDO J L; MEDINA C; MOURELLE M L; CARRETERO M I; POZO M
      Comparative study of the cooling rates of bentonite, sepiolite and common clays for their use in pelotherapy

      Applied clay science
    2. Podkolzin, SG; Watwe, RM; Yan, QL; de Pablo, JJ; Dumesic, JA
      DFT calculations and Monte Carlo simulations of the co-adsorption of hydrogen atoms and ethylidyne species on Pt(111)

      JOURNAL OF PHYSICAL CHEMISTRY B
    3. De Luca, G; Arbouznikov, A; Goursot, A; Pullumbi, P
      Quantum chemical study of low-pressure adsorption in zeolitic materials

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Yang, L; Trafford, K; Kresnawahjuesa, O; Sepa, J; Gorte, RJ; White, D
      An examination of confinement effects in high-silica zeolites

      JOURNAL OF PHYSICAL CHEMISTRY B
    5. 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
    6. 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
    7. Leal, JP; Cachata, V; Carvalho, A
      Standard enthalpies of formation of Li, Na, K and Tl cyclopentadienyls

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    8. Roth, WR; Wildt, H; Schlemenat, A
      Trimethylenemethane derivatives stabilized by conjugation II - Concerted or nonconcerted generation

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    9. Morgon, NH; Riveros, JM
      Electron affinity of XnGe(OMe)(3-n) radicals (X = H, F; n=0-2) and the Ge-H bond dissociation energy

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    10. Pires, J; Carvalho, A; de Carvalho, MB
      Adsorption of volatile organic compounds in Y zeolites and pillared clays

      MICROPOROUS AND MESOPOROUS MATERIALS
    11. Bulnes, F; Ramirez-Pastor, AJ; Pereyra, VD
      Study of adsorption of binary mixtures on disordered substrates

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    12. 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
    13. Garcia, GA; Guyon, PM; Powis, I
      Ionization energy of CF3 deduced from photoionization of jet-cooled CF3Br

      JOURNAL OF PHYSICAL CHEMISTRY A
    14. Deyerl, HJ; Alconcel, LS; Continetti, RE
      Photodetachment imaging studies of the electron affinity of CF3

      JOURNAL OF PHYSICAL CHEMISTRY A
    15. Dorofeeva, OV; Yungman, VS; Saks, P
      Enthalpies of formation for gaseous polychlorinated biphenyls: A modified group additivity scheme

      JOURNAL OF PHYSICAL CHEMISTRY A
    16. Hildenbrand, DL; Lau, KH; Baglio, JW; Struck, CW
      Thermochemistry of gaseous OSiI, OSiI2, SiI, and SiI2

      JOURNAL OF PHYSICAL CHEMISTRY A
    17. Arnold, PA; Cosofret, BR; Dylewski, SM; Houston, PL; Carpenter, BK
      Evidence of a double surface crossing between open- and closed-shell surfaces in the photodissociation of cyclopropyl iodide

      JOURNAL OF PHYSICAL CHEMISTRY A
    18. 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
    19. Lagoa, ALC; Diogo, HP; Dias, MP; de Piedade, MEM; Amaral, LMPF; da Silva, MAVR; Simoes, JAM; Guedes, RC; Cebral, BJC; Schwarz, K; Epple, M
      Energetics of C-Cl, C-Br, and C-I bonds in haloacetic acids: Enthalpies offormation of XCH2COOH (X = Cl, Br, I) compounds and the carboxymethyl radical

      CHEMISTRY-A EUROPEAN JOURNAL
    20. Schlosser, M; Marzi, E; Cottet, F; Buker, HH; Nibbering, NMM
      The acidity of chloro-substituted benzenes: A comparison of gas phase, ab initio, and kinetic data

      CHEMISTRY-A EUROPEAN JOURNAL
    21. Myers, AL; Siperstein, F
      Characterization of adsorbents by energy profile of adsorbed molecules

      COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
    22. Brutti, S; Ciccioli, A; Balducci, G; Gigli, G; Manfrinetti, P; Napoletano, M
      Thermodynamic stabilities of intermediate phases in the Ca-Si system

      JOURNAL OF ALLOYS AND COMPOUNDS
    23. Al-Muhtaseb, SA; Holland, CE; Ritter, JA
      Adsorption of C-1-C-7 normal alkanes on BAX-activated carbon. 2. Statistically optimized approach for deriving thermodynamic properties from the adsorption isotherm

      INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
    24. Delmas, G; Marigot, R; Wessling, B
      Phase-change of polyaniline in NMP between 72 and 120 degrees C.

      SYNTHETIC METALS
    25. Politzer, P; Murray, JS
      Computational prediction of condensed phase properties from statistical characterization of molecular surface electrostatic potentials

      FLUID PHASE EQUILIBRIA
    26. Kraka, E; Cremer, D
      The para-didehydropyridine, para-didehydropyridinium, and related biradicals - A contribution to the chemistry of enediyne antitumor drugs

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    27. Langley, CH; Lii, JH; Allinger, NL
      Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    28. Juan, A; Gesari, S; Brizuela, G; Pronsato, ME
      A comparative study of the electronic structure of H pairs near a/2[1 (1)over-bar1] and a[010] dislocations in bcc Fe

      APPLIED SURFACE SCIENCE
    29. Yavari, I; Hosseini-Tabatabaei, MR; Nori-Shargh, D; Jabbari, A
      AM1 study of conformational properties of ZZ-, E,E- and E,Z-cyclodeca-1,6-diene

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    30. Politzer, P; Murray, JS; Serninario, JM; Lane, P; Grice, ME; Concha, MC
      Computational characterization of energetic materials

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    31. Gong, XD; Xiao, HM
      Studies on the molecular structures, vibrational spectra and thermodynamicproperties of organic nitrates using density functional theory and ab initio methods

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    32. Cheung, TS; Law, CK; Li, WK
      Gaussian-3 heats of formation for (CH)(6) isomers

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    33. Yu, X; Li, SM; Xu, ZF; Li, ZS; Sun, CC
      High-level ab initio and density functional theory study on reaction path and rate constant of the hydrogen abstraction reaction SiH2Cl2+H -> SiHCl2+H-2

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    34. Burk, P; Sillar, K; Koppel, IA
      Gas-phase basicities and proton affinities of alkali metal oxides and hydroxides. A theoretical study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    35. Li, SM; Yu, X; Xu, ZF; Li, ZS; Sun, CC
      Reaction path dynamics and theoretical rate constants for the SiH3Cl+H -> SiH2Cl+H-2 reaction by ab initio direct dynamics

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    36. Gambi, A; Giumanini, AG; Strazzolini, P
      Theoretical investigations on (CO)(n)(CO2)(m) cyclic cooligomers

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    37. Bai, HY; Michaelsen, C; Gente, C; Bormann, R
      Amorphization by mechanical alloying in metallic systems with positive Gibbs energy of formation - art. no. 064202

      PHYSICAL REVIEW B
    38. Khelifa, A; Hasnaoui, A; Derriche, Z; Bengueddach, A
      Adsorption of carbon dioxide by X zeolites exchanged with bivalent cations.

      ANNALES DE CHIMIE-SCIENCE DES MATERIAUX
    39. Schiefenhovel, N; Binnewies, M; Janetzko, F; Jug, K
      Thermodynamic data of the dimerisation of gaseous CrI2(g), MnI2(g), FeI2(g), and CoI2(g), experimental and quantum chemical investigations

      ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
    40. Wang, ZM; Kanoh, H
      Calorimetric study on NH3 insertion reaction into microporous manganese oxides with (2 x 2) tunnel and (2 x infinity) layered structures

      THERMOCHIMICA ACTA
    41. Casarino, P; Vicini, S; Pedemonte, E
      Thermodynamics of polymer mixtures: study on the mixing process of the poly(styrene)/poly(vinylmethylether) system

      THERMOCHIMICA ACTA
    42. Khursan, SL; Mikhailov, DA; Gusmanov, AA; Borisov, IM
      Bond dissociation energies of organic peroxide compounds

      RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
    43. Novak, I
      An ab initio study of the thermochemistry of haloallenes

      JOURNAL OF ORGANIC CHEMISTRY
    44. Mebel, AM; Lin, MC; Chakraborty, D; Park, J; Lin, SH; Lee, YT
      Ab initio molecular orbital/Rice-Ramsperger-Kassel-Marcus theory study of multichannel rate constants for the unimolecular decomposition of benzene and the H+C6H5 reaction over the ground electronic state

      JOURNAL OF CHEMICAL PHYSICS
    45. de Jong, WA; Harrison, RJ; Dixon, DA
      Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets

      JOURNAL OF CHEMICAL PHYSICS
    46. Akkimaradi, BS; Prasad, M; Dutta, P; Srinivasan, K
      Adsorption of 1,1,1,2-tetrafluoroethane on activated charcoal

      JOURNAL OF CHEMICAL AND ENGINEERING DATA
    47. Brudnik, K; Jodkowski, JT; Ratajczak, E; Venkatraman, R; Nowek, A; Sullivan, RH
      Theoretical study on the kinetics and mechanism of the hydrogen atom abstraction reactions of CF3O+H2O and CF3OH+OH

      CHEMICAL PHYSICS LETTERS
    48. Smith, BJ; Branson, K; Schuurmann, G
      Gaussian-theory predictions of proton transfer to water of phenol and 3-chlorophenol: resolution of an apparent difficulty

      CHEMICAL PHYSICS LETTERS
    49. Seo, Y; Kim, Y; Kim, Y
      MC-QCISD calculations for proton affinities of molecules and geometries

      CHEMICAL PHYSICS LETTERS
    50. Siperstein, FR; Myers, AL
      Mixed-gas adsorption

      AICHE JOURNAL
    51. Talu, O; Myers, AL
      Molecular simulation of adsorption: Gibbs dividing surface and comparison with experiment

      AICHE JOURNAL
    52. Podkolzin, SG; Shen, JY; de Pablo, JJ; Dumesic, JA
      Equilibrated adsorption of CO on silica-supported Pt catalysts

      JOURNAL OF PHYSICAL CHEMISTRY B
    53. Aubry, C; Holmes, JL
      The effect of phenyl substitution on the thermochemistry of gas-phase ionsand their neutral counterparts

      EUROPEAN JOURNAL OF MASS SPECTROMETRY
    54. Takhistov, VV; Domnin, IN; Ponomarev, DA
      Thermochemistry of organic and heteroorganic species. Part IX. Photoionization studies of isomerization and fragmentation of polysubstituted cyclopropenes: phenyl-substituted cyclopropenes

      EUROPEAN JOURNAL OF MASS SPECTROMETRY
    55. Viskolcz, B; Berces, T
      Enthalpy of formation of selected carbonyl radicals from theory and comparison with experiment

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    56. Seetula, JA
      Ab initio study of the transition states for determining the enthalpies offormation of alkyl and halogenated alkyl free radicals

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    57. Yurchenko, GR; Matkovsky, AK; Shimansky, AP; Chuiko, AA
      Adsorption and thermodynamic study of pyrogenic alumina properties

      JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
    58. Verevkin, SP
      Improved group-additivity values for the estimation of the standard enthalpies of formation of imines and carboxylic acids derivatives

      JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
    59. Aubry, C; Holmes, JL
      Correlating thermochemical data for gas-phase ion chemistry

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    60. Chalk, AJ; Radom, L
      The involvement of ion-neutral complexes in ethylene loss from [PhC(CH3)(2)](+) and its isomers

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    61. Bouchoux, G; Gaudin, B; Leblanc, D; Yanez, M; Mo, O
      Is ionized cyclopropylamine cyclic?

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    62. Hammerum, S
      The 1,2 migration of NH3 in protonated ss-aminoalkyl radicals

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    63. Hammerum, S; Henriksen, T
      The rearrangement and simple cleavage of metastable octanamine radical cations

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    64. Hammerum, S; Henriksen, J; Henriksen, T; Solling, TI
      Methyl loss from conventional and distonic isomers of C3H7N center dot+1

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    65. Fisher, JJ; Koyanagi, GK; McMahon, TB
      The C2H7+ potential energy surface: a Fourier transform ion cyclotron resonance investigation of the reaction of methyl cation with methane

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    66. Born, M; Ingemann, S; Nibbering, NMM
      Thermochemical properties of halogen-substituted methanes, methyl radicals, and carbenes in the gas phase

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    67. Choudhary, VR; Mantri, K
      Temperature programmed desorption of toluene, p-xylene, mesitylene and naphthalene on mesoporous high silica MCM-41 for characterizing its surface properties and measuring heats of adsorption

      MICROPOROUS AND MESOPOROUS MATERIALS
    68. Grafenstein, J; Hjerpe, AM; Kraka, E; Cremer, D
      An accurate description of the Bergman reaction using restricted and unrestricted DFT: Stability test, spin density, and on-top pair density

      JOURNAL OF PHYSICAL CHEMISTRY A
    69. Chien, SH; Li, WK; Ma, NL
      Thermochemistry of hydrochlorofluorosilanes: A Gaussian-3 study

      JOURNAL OF PHYSICAL CHEMISTRY A
    70. Rogers, DW; McLafferty, FJ
      G3(MP2) calculations of enthalpies of hydrogenation, isomerization, and formation of bi- and tricyclic C-8 and C-10 hydrocarbons. The bicyclo[3.3.0]octenes and triquinacenes

      JOURNAL OF PHYSICAL CHEMISTRY A
    71. Zhu, L; Chen, CJ; Bozzelli, JW
      Structures, rotational barriers, and thermodynamic properties of C-2 vinyland chlorovinyl alcohols and additivity groups

      JOURNAL OF PHYSICAL CHEMISTRY A
    72. Ligon, AP
      Theoretical calculations of the proton affinities of n-alkylamines, n-alkyl thiols, and n-alcohols and the ammonium affinities of the n-alcohols

      JOURNAL OF PHYSICAL CHEMISTRY A
    73. Earley, CW
      Ab Initio Investigation of Strain in Group 14 polyhedrane clusters (MnHn :n = 4, 6, 8, 10, 12, 16, 20, 24)

      JOURNAL OF PHYSICAL CHEMISTRY A
    74. Dixon, DA; Peterson, KA; Francisco, JS
      The molecular structures and energetics of Cl2CO, ClCO, Br2CO, and BrCO

      JOURNAL OF PHYSICAL CHEMISTRY A
    75. Dixon, DA; Feller, D; Peterson, KA; Gole, JL
      The molecular structure and ionization potential of Si-2: The role of the excited states in the photoionization of Si-2

      JOURNAL OF PHYSICAL CHEMISTRY A
    76. Borisov, YA
      Proton affinities of fluoro derivatives of benzene, toluene, and m-xylene from ab initio MP2 calculations

      RUSSIAN CHEMICAL BULLETIN
    77. Evans, J; Nicol, G; Munson, B
      Proton affinities of saturated aliphatic methyl esters

      JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    78. Perks, HM; Liebman, JF
      Paradigms and paradoxes: electronegativity and bond energies - Living legacies of Linns and Lee

      STRUCTURAL CHEMISTRY
    79. Borzone, G; Fornasini, ML; Parodi, N; Ferro, R
      Gd-Sb system: standard enthalpies of formation of solid alloys and crystalstructure of Gd16Sb39

      INTERMETALLICS
    80. Orlov, YD; Takhistov, VV
      A new procedure for estimating the enthalpies of formation for RCH2 centerdot free radicals

      MENDELEEV COMMUNICATIONS
    81. Rasmussen, DR; Radom, L
      Hemispiroalkaplanes: Hydrocarbon cage systems with a pyramidal-tetracoordinate carbon atom and remarkable basicity

      CHEMISTRY-A EUROPEAN JOURNAL
    82. Sritharan, T; Murali, S; Hing, P
      Synthesis of aluminium-iron-silicon intermetallics by reaction of elemental powders

      MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
    83. Glarborg, P; Kristensen, PG; Dam-Johansen, K; Alzueta, MU; Millera, A; Bilbao, R
      Nitric oxide reduction by non-hydrocarbon fuels. Implications for reburning with gasification gases

      ENERGY & FUELS
    84. Continho, JAP
      A thermodynamic model for predicting wax formation in jet and diesel fuels

      ENERGY & FUELS
    85. Gump, CJ; Lin, X; Falconer, JL; Noble, RD
      Experimental configuration and adsorption effects on the permeation of C-4isomers through ZSM-5 zeolite membranes

      JOURNAL OF MEMBRANE SCIENCE
    86. Banipal, TS; Toor, AP; Rattan, VK
      Excess volumes, viscosities and compressibilities of binary mixtures consisting of alcohols with 1,4-dioxane at different temperatures

      INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY
    87. Freeman, STN; Lemke, FR; Haar, CM; Nolan, SP; Petersen, JL
      Effect of ancillary ligation on the relative bond disruption enthalpies ofRu-H and Ru-Cl bonds in Cp(PR3)(2)RuX (PR3 = PMe3, PMe2Ph, PMePh2, PPh3; X= H, Cl)

      ORGANOMETALLICS
    88. Rousseau, E; Mathieu, D
      Atom equivalents for converting DFT energies calculated on molecular mechanics structures to formation enthalpies

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    89. Benassi, R; Taddei, F
      Complete basis set model chemistry applied to molecules of increasing molecular complexity: Thermochemical properties of organic sulfur derivatives

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    90. Allegretti, PE; Gavernet, L; Castro, EA; Furlong, JJP
      Spectrometric and theoretical evidences for the occurrence of tautomeric structures of selected ketones

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    91. Wilcox, CF; Zhang, YX; Bauer, SH
      The thermochemistry of TNAZ (1,3,3-trinitroazetidine) and related species:models for calculating heats of formation

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    92. Civcir, PU; Ogretir, C
      Investigation of the properties of some furylpyridine and thienylpyridine derivatives in the gas and aqueous phases using semiempirical methods

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    93. Kraka, E; Cremer, D
      Structure and stability of enediynes containing heteroatoms - a quantum chemical investigation

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    94. Jursic, BS
      Complete basis set and gaussian ab initio exploration of singlet and triplet potential energy surface for molecular systems built from one hydrogen, oxygen and nitrogen atoms

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    95. Cherkasov, A; Jonsson, M
      A new method for estimation of homolytic C-H bond dissociation enthalpies

      JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
    96. Oscarson, JL; Grimsrud, HK; Gillespie, SE
      Heats of mixing of gaseous CO2/CH4 mixtures with aqueous solutions of methyldiethanolamine and diethanolamine

      THERMOCHIMICA ACTA
    97. Novak, I
      Chlorofluoroethenes. Thermochemical stability and cis-effect

      JOURNAL OF ORGANIC CHEMISTRY
    98. Notario, R; Castano, O; Gomperts, R; Frutos, LM; Palmeiro, R
      Organic thermochemistry at high ab initio levels. 3. A G3 study of cyclic saturated and unsaturated hydrocarbons (including aromatics)

      JOURNAL OF ORGANIC CHEMISTRY
    99. Zeiger, DN; Liebman, JF
      The strain energy of fluorinated cyclopropanes: quantum chemical realization of homodesmotic, diagonal and ultradiagonal approaches

      JOURNAL OF MOLECULAR STRUCTURE
    100. Szieberth, D; Veszpremi, T; Nguyen, MT
      Calculated heats of formation of simple phosphinidenes (phosphanylidenes, R-P)

      JOURNAL OF MOLECULAR STRUCTURE


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Documento generato il 16/01/21 alle ore 08:10:37