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La ricerca find articoli where soggetti phrase all words 'MOLECULAR-ENERGIES' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 367 riferimenti
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    1. Gomez, M; Jansat, S; Muller, G; Noguera, G; Teruel, H; Moliner, V; Cerrada, E; Hursthouse, M
      First dioxomolybdenum(VI) complexes containing chiral oxazoline ligands: Synthesis, characterization and catalytic activity

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    2. Pomelli, CS; Tomasi, J; Barone, V
      An improved iterative solution to solve the electrostatic problem in the polarizable continuum model

      THEORETICAL CHEMISTRY ACCOUNTS
    3. Pokon, EK; Liptak, MD; Feldgus, S; Shields, GC
      Comparison of CBS-QB3, CBS-APNO, and G3 predictions of gas phase deprotonation data

      JOURNAL OF PHYSICAL CHEMISTRY A
    4. Tasi, G; Mizukami, F; Palinko, I; Toba, M; Kukovecz, A
      Positional isomerization of dialkylnaphthalenes: A comprehensive interpretation of the selective formation of 2,6-DIPN over HM zeolite

      JOURNAL OF PHYSICAL CHEMISTRY A
    5. Carpenter, BK
      Ring opening of dioxiranylmethyl radical: A caution on the use of G2-type ab initio MO methods for mechanistic analysis

      JOURNAL OF PHYSICAL CHEMISTRY A
    6. Moskaleva, LV; Lin, MC
      Computational study on the energetics of NCN isomers and the kinetics of the C+N-2 reversible arrow N+CN reaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    7. Cheng, YY; Han, JD; Chen, XR; Ishikawa, Y; Weiner, BR
      Dynamics of the O(P-3)+cS(2)(X1 Sigma(+)(g))-> SO(X-3 Sigma(-))+CS(X-1 Sigma(+)) reaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    8. Le, TN; Lee, HY; Mebel, AM; Kaiser, RI
      Ab initio MO study of the triplet C3H4 potential energy surface and the reaction of C(P-3(j)) with ethylene, C2H4

      JOURNAL OF PHYSICAL CHEMISTRY A
    9. Nguyen, TL; Le, TN; Mebel, AM
      Thermochemistry of cyclopentadienylidene (c-C5H4, C-2v, B-3(1)), cyclopentadienyl radical (c-C5H5 center dot, C-2v, B-2(1)) and 1,3-cyclopentadiene (c-C5H6, C-2v, (1)A(1)): a theoretical study by the G2M(RCC,MP2) method

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    10. Disselkamp, RS; Dupuis, M
      A temperature-dependent study of the ozonolysis of propene

      JOURNAL OF ATMOSPHERIC CHEMISTRY
    11. Patkowski, K; Jeziorski, B; Szalewicz, K
      Symmetry-adapted perturbation theory with regularized Coulomb potential

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    12. Jursic, BS
      Exploring the ground-state singlet potential energy surface for the H2C=CH2 -> H2C=C+H-2 reaction with one and three parameter hybrid density functional theory, gaussian, and complete basis set ab initio methods

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    13. Petiau, M; Fabian, J
      The thiocarbonyl chromophore. A time-dependent density-functional study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    14. Piqueras, MC; Crespo, R; Nebot-Gil, I; Tomas, F
      Thermochemical analysis of the OH+C2H4 -> C2H4OH reaction using accurate theoretical methods

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    15. Khursan, SL; Mikhailov, DA; Gusmanov, AA; Borisov, IM
      Bond dissociation energies of organic peroxide compounds

      RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
    16. Rogers, DW; McLafferty, FJ
      The influence of substituent groups on the resonance stabilization of benzene. An ab initio computational study

      JOURNAL OF ORGANIC CHEMISTRY
    17. Long, JA; Harris, NJ; Lammertsma, K
      Formaldehyde oxime reversible arrow nitrosomethane tautomerism

      JOURNAL OF ORGANIC CHEMISTRY
    18. Park, CY; Kim, Y; Kim, Y
      The multi-coefficient correlated quantum mechanical calculations for structures, energies, and harmonic frequencies of HF and H2O dimers

      JOURNAL OF CHEMICAL PHYSICS
    19. Patkowski, K; Korona, T; Jeziorski, B
      Convergence behavior of the symmetry-adapted perturbation theory for states submerged in Pauli forbidden continuum

      JOURNAL OF CHEMICAL PHYSICS
    20. Solling, TI; Smith, DM; Radom, L; Freitag, MA; Gordon, MS
      Towards multireference equivalents of the G2 and G3 methods

      JOURNAL OF CHEMICAL PHYSICS
    21. Zhuo, SP; Wei, JC; Ju, GZ
      Rules of pair electron correlation in MF(M=H, Li, Na)

      JOURNAL OF CHEMICAL PHYSICS
    22. Hino, O; Tanimura, Y; Ten-no, S
      Biorthogonal approach for explicitly correlated calculations using the transcorrelated Hamiltonian

      JOURNAL OF CHEMICAL PHYSICS
    23. Saito, SL; Suzuki, Y
      Computational method of many-electron integrals over explicitly correlatedCartesian Gaussian functions

      JOURNAL OF CHEMICAL PHYSICS
    24. Hamel, S; Casida, ME; Salahub, DR
      Assessment of the quality of orbital energies in resolution-of-the-identity Hartree-Fock calculations using deMon auxiliary basis sets

      JOURNAL OF CHEMICAL PHYSICS
    25. Siu, FM; Ma, NL; Tsang, CW
      Alkali metal cation-ligand affinities: Basis set superposition correction for the Gaussian protocols

      JOURNAL OF CHEMICAL PHYSICS
    26. Parthiban, S; Martin, JML
      Assessment of W1 and W2 theories for the computation of electron affinities, ionization potentials, heats of formation, and proton affinities

      JOURNAL OF CHEMICAL PHYSICS
    27. Runge, K; Cory, MG; Bartlett, RJ
      The calculation of thermal rate constants for gas phase reactions: A semiclassical flux-flux autocorrelation function (SCFFAF) approach

      JOURNAL OF CHEMICAL PHYSICS
    28. Toth, AM; Liptak, MD; Phillips, DL; Shields, GC
      Accurate relative pK(a) calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods

      JOURNAL OF CHEMICAL PHYSICS
    29. Hammer, B
      The NO plus CO reaction catalyzed by flat, stepped, and edged Pd surfaces

      JOURNAL OF CATALYSIS
    30. Liptak, MD; Shields, GC
      Experimentation with different thermodynamic cycles used for pK(a) calculations on carboxylic acids using complete basis set and gaussian-n models combined with CPCM continuum solvation methods

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    31. Zhuo, SP; Wei, JC; Shen, CS; Ju, GZ
      Rules on pair electron correlation in MOH (M = H, Li, Na)

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    32. Demaison, J; Guillemin, JC; Mollendal, H
      Structural and conformational properties of 2-propynylphosphine (propargylphosphine) as studied by microwave spectroscopy supplemented by quantum chemical calculations

      INORGANIC CHEMISTRY
    33. Rauk, A; Armstrong, DA; Berges, J
      Glutathione radical: Intramolecular H abstraction by the thiyl radical

      CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
    34. Callam, CS; Singer, SJ; Lowary, TL; Hadad, CM
      Computational analysis of the potential energy surfaces of glycerol in thegas and aqueous phases: Effects of level of theory, basis set, and solvation on strongly intramolecularly hydrogen-bonded systems

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    35. Liptak, MD; Shields, GC
      Accurate pK(a) calculations for carboxylic acids using Complete Basis Set and Gaussian-n models combined with CPCM continuum solvation methods

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    36. Schafer, A; Klamt, A; Sattel, D; Lohrenz, JCW; Eckert, F
      COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    37. Raghavachari, K
      Perspective on "Density functional thermochemistry. III. The role of exactexchange" - Becke AD (1993) J Chem Phys 98:5648-52

      THEORETICAL CHEMISTRY ACCOUNTS
    38. Luna, A; Alcami, M; Mo, O; Manez, M
      Cu+ reactivity trends in sp, sp(2), and sp(3) nitrogen, phosphorus, and arsenic containing bases

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    39. Fujii, T; Arulmozhiraja, S
      Application of In+ ions in ion attachment mass spectrometry

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    40. Good, DA; Francisco, JS
      Tropospheric oxidation mechanism of dimethyl ether and methyl formate

      JOURNAL OF PHYSICAL CHEMISTRY A
    41. Mebel, AM; Hwang, DY
      Theoretical study on the reaction mechanism of nickel atoms with carbon dioxide

      JOURNAL OF PHYSICAL CHEMISTRY A
    42. Cameron, MR; Bacskay, GB
      Stabilities, excitation energies, and dissociation reactions of CF2Cl2 andCF2Br2: Quantum chemical computations of heats of formation of fluorinatedmethanes, methyls, and carbenes

      JOURNAL OF PHYSICAL CHEMISTRY A
    43. Gindulyte, A; Massa, L; Banks, BA; Rutledge, SK
      Can hydrocarbon chains be disrupted by fast O(3P) atoms?

      JOURNAL OF PHYSICAL CHEMISTRY A
    44. 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
    45. Cai, ZL; Reimers, JR
      The low-lying excited states of pyridine

      JOURNAL OF PHYSICAL CHEMISTRY A
    46. Guha, S; Francisco, JS
      Structures, vibrational spectra, and relative energetics of CH3BrO3 isomers

      JOURNAL OF PHYSICAL CHEMISTRY A
    47. Burk, P; Koppel, IA; Koppel, I; Kurg, R; Gal, JF; Maria, PC; Herreros, M; Notario, R; Abboud, JLM; Anvia, F; Taft, RW
      Revised and expanded scale of gas-phase lithium cation basicities. An experimental and theoretical study

      JOURNAL OF PHYSICAL CHEMISTRY A
    48. Yin, P; Chen, XY; Yao, TY; Ju, GZ; Li, CD; Xin, XQ
      Studies on the intrapair and interpair correlation of electrons of HX

      ACTA CHIMICA SINICA
    49. Moskaleva, LV; Lin, MC
      Unimolecular isomerization/decomposition of cyclopentadienyl and related bimolecular reverse process: Ab initio MO/statistical theory study

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    50. Jenkins, HDB; Jitariu, LC; Krossing, I; Passmore, J; Suontamo, R
      Basis set and correlation effects in the calculation of accurate gas phasedimerization energies of two M-2(+) to give M-4(2+) (M = S, Se)

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    51. Abu-Awwad, F; Politzer, P
      Variation of parameters in Becke-3 hybrid exchange-correlation functional

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    52. 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
    53. De Souza, HF; Guadagnini, PH; Custodio, R; Goddard, JD
      The correlation of proton affinities with atomic charges and electronegativities for the group 14 to 17 hydrides

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    54. Jursic, BS
      One- and three-parameter density functional theory and high level ab initio theory study of the CH+CH disproportionation reaction

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    55. Grabo, T; Petersilka, M; Gross, EKU
      Molecular excitation energies from time-dependent density functional theory

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    56. Jursic, BS
      Computing transition state structure and estimating reaction barriers withcomplete basis set ab initio method

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    57. Jursic, BS
      Complete basis set and gaussian computational study of dissociative recombination process of the cyanogen ion (CN+)

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    58. Jursic, BS
      Theoretical investigation of structures and energies of the protonated methane radical cation and ethane

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    59. Jursic, BS
      Complete basis set, G1, G2, G2MP2, and density functional theory computational studies of the lowest energy triplet potential energy surface for acetylene-vinylidene rearrangement

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    60. Barden, CJ; Schaefer, HF
      Quantum chemistry in the 21st century (Special Topic Article)

      PURE AND APPLIED CHEMISTRY
    61. Rablen, PR
      Computational analysis of the solvent effect on the barrier to rotation about the conjugated C-N bond in methyl N,N-dimethylcarbamate

      JOURNAL OF ORGANIC CHEMISTRY
    62. Rogers, DW
      G3(MP2) calculation of the enthalpies of formation, isomerization and hydrogenation of cubane and cyclooctatetraene

      JOURNAL OF MOLECULAR STRUCTURE
    63. Zhang, Y; Zeng, XR; You, XZ
      A new complete basis set model (CBS-QB3) study on the possible intermediates in chemiluminescence

      JOURNAL OF CHEMICAL PHYSICS
    64. Baldridge, KK; Jonas, V
      Implementation and refinement of the modified-conductorlike screening quantum mechanical solvation model at the MP2 level

      JOURNAL OF CHEMICAL PHYSICS
    65. Pliego, JR; Riveros, JM
      Ab initio study of the hydroxide ion-water clusters: An accurate determination of the thermodynamic properties for the processes nH(2)O+OH--> HO-(H2O)(n) (n=1-4)

      JOURNAL OF CHEMICAL PHYSICS
    66. Adamo, C; Ernzerhof, M; Scuseria, GE
      The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional

      JOURNAL OF CHEMICAL PHYSICS
    67. Nguyen, TL; Le, TN; Mebel, AM; Lin, SH
      Heats of formation of small bicyclic hydrocarbons, spiropentadiene (C5H4),spiropentane (C5H8) and bicyclo[1.1.0]but-1(3)-ene (C4H4): a theoretical study by the G2M(RCC,MP2) method

      CHEMICAL PHYSICS LETTERS
    68. Ma, NL; Siu, FM; Tsang, CW
      Interaction of alkali metal cations and short chain alcohols: effect of core size on theoretical affinities

      CHEMICAL PHYSICS LETTERS
    69. Arnaud, R; Adamo, C; Cossi, M; Milet, A; Vallee, Y; Barone, V
      Theoretical study of the addition of hydrogen cyanide to methanimine in the gas phase and in aqueous solution

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    70. Stark, MS
      Addition of peroxyl radicals to allenes and the reaction of oxygen with alkyl radicals

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    71. Petiau, M; Fabian, J; Rosmus, P
      On electronic structure and electronically excited states of sulfines (thione S-oxides)

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    72. Pye, CC; Ziegler, T
      An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package

      THEORETICAL CHEMISTRY ACCOUNTS
    73. Ruttink, PJA; Burgers, PC; Terlouw, JK
      A theoretical study of the isomerization and dissociation processes of theHO-C = O+ ion: interstate crossing in the formation of H-C = O++O

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    74. Goumri, A; Rocha, JDR; Laakso, D; Smith, CE; Marshall, P
      Characterization of reaction pathways on the potential energy surfaces forH+SO2 and HS+O-2

      JOURNAL OF PHYSICAL CHEMISTRY A
    75. Good, DA; Hanson, J; Francisco, JS; Li, ZJ; Jeong, GR
      Kinetics and reaction mechanism of hydroxyl radical reaction with methyl formate

      JOURNAL OF PHYSICAL CHEMISTRY A
    76. Wang, BS; Hou, H; Gu, YS
      Ab initio and kinetic calculations for the reactions of NH(X-3 Sigma(-)) with CHxF4-x and CDxF4-x (x = 1, 2, 3, 4)

      JOURNAL OF PHYSICAL CHEMISTRY A
    77. Rogers, DW; McLafferty, FJ
      G2 and G3 calculations of enthalpies of hydrogenation, isomerization, and formation of bi-, tri-, and tetracyclic C-7 hydrocarbons: The norbornadienecycle

      JOURNAL OF PHYSICAL CHEMISTRY A
    78. Gu, JD; Leszczynski, J
      Atomization energies, formation enthalpies, bond dissociation energies, and adiabatic electron affinities of the PFn/PFn- series, n=1-6

      JOURNAL OF PHYSICAL CHEMISTRY A
    79. Rablen, PR; Pearlman, SA; Finkbiner, J
      A comparison of density functional methods for the estimation of proton chemical shifts with chemical accuracy

      JOURNAL OF PHYSICAL CHEMISTRY A
    80. Baeck, KK; Choi, H; Iwata, S
      Theoretical study on spectroscopic properties of positive, neutral, and negative species of BCl2 and AlCl2: The stability of the negative species

      JOURNAL OF PHYSICAL CHEMISTRY A
    81. Colominas, C; Luque, FJ; Orozco, M
      Dimerization of formamide in gas phase and solution. An ab initio MC-MST study

      JOURNAL OF PHYSICAL CHEMISTRY A
    82. Dudley, TJ; Brown, WW; Hoffmann, MR
      Theoretical study of HmGaPNn. Characteristics of gallium-phosphorus multiple bonds

      JOURNAL OF PHYSICAL CHEMISTRY A
    83. Jodkowski, JT; Rayez, MT; Rayez, JC; Berces, T; Dobe, S
      Theoretical study of the kinetics of the hydrogen abstraction from methanol. 3. Reaction of methanol with hydrogen atom, methyl, and hydroxyl radicals

      JOURNAL OF PHYSICAL CHEMISTRY A
    84. Jursic, BS
      High level ab initio and density functional study of the CH+NO reaction product branching

      JOURNAL OF PHYSICAL CHEMISTRY A
    85. DiLabio, GA; Pratt, DA; LoFaro, AD; Wright, JS
      Theoretical study of X-H bond energetics (X = C, N, O, S): Application to substituent effects, gas phase acidities, and redox potentials

      JOURNAL OF PHYSICAL CHEMISTRY A
    86. Lee, CR; Wang, CC; Chen, KC; Lee, GH; Wang, Y
      Bond characterization of metal squarate complexes [M-II(C4O4)(H2O)(4); M =Fe, Co, Ni, Zn]

      JOURNAL OF PHYSICAL CHEMISTRY A
    87. Topol, IA; Burt, SK; Russo, N; Toscano, M
      Theoretical calculations of glycine and alanine gas-phase acidities

      JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
    88. Moncrieff, D; Wilson, S
      Systematic construction of basis subsets of higher angular momentum functions in electron correlation energy calculations

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    89. Hayashi, M; Nakamura, Y; Higashi, K; Kato, H; Kishida, F; Kaneko, H
      A quantitative structure-activity relationship study of the skin irritation potential of phenols

      TOXICOLOGY IN VITRO
    90. Surjan, PR
      An introduction to the theory of geminals

      CORRELATION AND LOCALIZATION
    91. Jursic, BS
      Reliability of hybrid density theory - semiempirical approach for evaluation of bond dissociation energies

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    92. Peris, E; Mata, JA; Moliner, V
      IR Spectroscopic study of hydrogen bonding using a metal carbonyl probe

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    93. Raymond, KS; Wheeler, RA
      Compatibility of correlation-consistent basis sets with a hybrid Hartree-Fock/density functional method

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    94. Jursic, BS
      Complete basis set and gaussian computational study of bond dissociation energies, enthalpy of formation and rearrangement barriers for the XNO nitric oxide derivatives

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    95. Jursic, BS
      Complete basis set and Gaussian ab initio study of protonated isomers of borohydride anion

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    96. Remko, M
      The gas-phase acidities of substituted carbonic acids

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    97. Jursic, BS
      The complete basis set and gaussian ab initio computational investigation mono-, di- and tri-protonated borane and mono-, di-, tri-, and tetra-protonated diborane structures and energies

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    98. Jursic, BS
      Complete basis set, Gaussian, and density functional theory study of the vinylidine-acetylene rearrangement

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    99. Walker, JE; Adamson, PA; Davis, SR
      Comparison of calculated hydrocarbon strain energies using ab initio and composite methods

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    100. Turker, L
      AM1 treatment of silaannulenic cyclacenes

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE


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Documento generato il 10/08/20 alle ore 08:26:56