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La ricerca find articoli where soggetti phrase all words 'GAUSSIAN-2 THEORY' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 433 riferimenti
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    1. 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
    2. Timerghazin, QK; Ariya, PA
      Kinetics of the gas-phase reaction of atomic chlorine with selected monoterpenes

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    3. Zhou, XG; Li, J; Zhao, X; Tian, Y; Zhang, LM; Chen, Y; Chen, CX; Yu, SQ; Ma, XX
      Ab initio calculations on the reaction mechanism for the radical reaction CH3+ClO

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    4. Becerra, R; Cannady, JP; Walsh, R
      The gas-phase reaction of silylene with acetaldehyde - Part 1. Direct ratestudies, isotope effects, RRKM modelling and ab initio studies of the potential energy surface

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    5. Somnitz, H; Zellner, R
      Theoretical studies of the thermal and chemically activated decomposition of CF3CY2O (Y = F, H) radicals

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    6. Otto, AH; Steudel, R
      Gas-phase structures and acidities of the sulfur oxoacids H2SnO6 (n=2-4) and H2S2O7

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    7. Polasek, M; Turecek, F
      Nitromethyl radical, cation, and anion. A neutralization and electron photodetachment-reionization mass spectrometric and ab initio computational study of [C,H-2,N,O-2] isomers

      JOURNAL OF PHYSICAL CHEMISTRY A
    8. Petrie, S
      An improved theoretical sodium cation affinity scale?

      JOURNAL OF PHYSICAL CHEMISTRY A
    9. Bouchoux, G; Choret, N; Berruyer-Penaud, F; Flammang, R
      Unimolecular reactivity of protonated alpha,omega-alkanediamines in the gas phase

      JOURNAL OF PHYSICAL CHEMISTRY A
    10. Kaczorowska, M; Roszak, S; Leszczynski, J
      Are the properties of shells ligand dependent? An ab initio study of mixedH-3+Ar-n(H-2)(m) (n+m=6) cations

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. Fukaya, H; Ono, T; Abe, T
      Bond dissociation energies of CF3-X bonds (X = C, O, N, S, Br): Ab initio molecular orbital calculation and application to evaluation of fire suppression ability

      JOURNAL OF PHYSICAL CHEMISTRY A
    12. Boyd, SL; Boyd, RJ
      Addition vs abstraction reactions of the methyl radical with nitrones, alkenes, aldehydes, and imines

      JOURNAL OF PHYSICAL CHEMISTRY A
    13. So, SP
      Ab initio molecular orbital study of the reaction of GeH2 with H2O and decomposition reactions of H3GeOH

      JOURNAL OF PHYSICAL CHEMISTRY A
    14. Saltiel, J; Dmitrenko, O; Reischl, W; Bach, RD
      The triplet potential energy surface of s-trans-2,4-hexadiene. A comparison of theory and experiment

      JOURNAL OF PHYSICAL CHEMISTRY A
    15. 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
    16. Gal, JF; Maria, PC; Raczynska, ED
      Thermochemical aspects of proton transfer in the gas phase

      JOURNAL OF MASS SPECTROMETRY
    17. Solling, TI; Radom, L
      A G2 study of SH+ exchange reactions involving lone-pair donors and unsaturated hydrocarbons

      CHEMISTRY-A EUROPEAN JOURNAL
    18. Krokidis, X; Moriarty, NW; Lester, WA; Frenklach, M
      A quantum Monte Carlo study of energy differences in C4H3 and C4H5 isomers

      INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
    19. Arulmozhiraja, S; Sato, T; Yabe, A
      Benzdiynes revisited: Ab initio and density functional theory

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    20. Le, TN; Mebel, AM; Kaiser, RI
      Ab initio study of C4H3 potential energy surface and reaction of ground-state carbon atom with propargyl radical

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    21. Duke, BJ
      Choice of spin - Orbit correction terms in Gaussian model chemistries

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    22. Rode, JE; Dobrowolski, JC; Borowiak, MA
      Theoretical study on stability and NMR chemical shifts of the diketene molecule, its isomers and their mono- and disulphur analogues

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    23. Wang, LM; Zhang, JS
      Addition complexes of dimethyl sulfide (DMS) and OH radical and their reactions with O-2 by ab initio and density functional theory

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    24. 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
    25. 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
    26. Khursan, SL; Mikhailov, DA; Gusmanov, AA; Borisov, IM
      Bond dissociation energies of organic peroxide compounds

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

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

      JOURNAL OF ORGANIC CHEMISTRY
    29. Roux, MV; Jimenez, P; Davalos, JZ; Notario, R; Juaristi, E
      Calorimetric and computational study of 1,3,5-trithiane

      JOURNAL OF ORGANIC CHEMISTRY
    30. Pieretti, A; Ramondo, F; Bencivenni, L; Spoliti, M
      Complexes of dihydroxybenzenes with carbon monoxide by DFT calculations and FT-IR matrix spectroscopy

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

      JOURNAL OF CHEMICAL PHYSICS
    32. Raugei, S; Cardini, G; Schettino, V
      Microsolvation effect on chemical reactivity: The case of the Cl-+CH(3)BrS(N)2 reaction

      JOURNAL OF CHEMICAL PHYSICS
    33. Stahl, F; Schleyer, PV; Bettinger, HF; Kaiser, RI; Lee, YT; Schaefer, HF
      Reaction of the ethynyl radical, C2H, with methylacetylene, CH3CCH, under single collision conditions: Implications for astrochemistry

      JOURNAL OF CHEMICAL PHYSICS
    34. Wang, WN; Tang, HR; Fan, KN; Iwata, S
      A theoretical study of Si4H2 cluster with ab initio and density functionaltheory methods

      JOURNAL OF CHEMICAL PHYSICS
    35. Munro, LJ; Johnson, JK; Jordan, KD
      An interatomic potential for mercury dimer

      JOURNAL OF CHEMICAL PHYSICS
    36. 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
    37. Li, XS; Schlegel, HB
      Photodissociation of glyoxal: Resolution of a paradox

      JOURNAL OF CHEMICAL PHYSICS
    38. 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
    39. Deutsch, PW; Curtiss, LA; Blaudeau, JP
      Electron affinities of germanium anion clusters, Ge-n(-) (n=2-5)

      CHEMICAL PHYSICS LETTERS
    40. Ishikawa, Y; Binning, RC
      Direct ab initio molecular dynamics study of HNO3+H3O+

      CHEMICAL PHYSICS LETTERS
    41. Flores, JR; Juste, IP; Carballeira, L; Estevez, C; Gomez, F
      A theoretical study of the low-lying electronic states of SC3

      CHEMICAL PHYSICS LETTERS
    42. Ishikawa, Y; Binning, RC
      Direct ab initio molecular dynamics study of the protonation of nitric acid

      CHEMICAL PHYSICS LETTERS
    43. Kreye, WC; Seybold, PG
      Ab initio study of the energetics and thermodynamics of hydrogen abstraction from fluoromethanes by O(P-3). II: CFnH4-n+O(P-3)-> CFnH4-n...O ->centerdot CFnH3-n+center dot OH (n = 0, 1, 2)

      CHEMICAL PHYSICS LETTERS
    44. Gal, JF; Decouzon, M; Maria, PC; Gonzalez, AI; Mo, O; Yanez, M; El Chaouch, S; Guillemin, JC
      Acidity trends in alpha,beta-unsaturated alkanes, silanes, germanes, and stannanes

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    45. Solling, TI; Radom, L
      Exchange of Cl+ between lone-pair donors and pi-donors: a computational study

      EUROPEAN JOURNAL OF MASS SPECTROMETRY
    46. Somnitz, H; Zellner, R
      Theoretical studies of unimolecular reactions of C-2-C-5 alkoxy radicals. Part I. Ab initio molecular orbital calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    47. Wilson, PJ; Amos, RD; Handy, NC
      Density functional predictions for metal and ligand nuclear shielding constants in diamagnetic closed-shell first-row transition-metal complexes

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    48. Faustov, VI; Egorov, MP; Nefedov, OM; Molin, YN
      Ab initio G2 and DFT calculations on electron affinity of cyclopentadiene,silole, germole and their 2,3,4,5-tetraphenyl substituted analogs: structure, stability and EPR parameters of the radical anions

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    49. Otto, AH; Steudel, R
      Sulfur compounds, 211 - Gas-phase acidities of nine sulfur oxoacids of composition [H-2,S,O-n] (n=1-4)

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    50. Steudel, R; Otto, AH
      Sulfur compounds, 213 - Geometries, acidities, and dissociation reactions of the gaseous superacids H2S2O3, H2SO5, HSO3F, and HSO3Cl

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    51. Solling, TI; Wild, SB; Radom, L
      Formation of three-membered phosphorus heterocycles via ligand-exchange reactions in mono-adducts of the phosphenium ion: an ab initio investigation

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

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

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    54. Messer, BM; Stielstra, DE; Cappa, CD; Scholtens, KW; Elrod, MJ
      Computational and experimental studies of chemical ionization mass spectrometric detection techniques for atmospherically relevant peroxides

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    55. Bouchoux, G; Choret, N; Flammang, R
      Dehydration of ionized propanol in the gas phase

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    56. Chalk, AJ; Mayer, PM; Radom, L
      Rearrangement and fragmentation pathways of [C(3)H(7)Z](+) ions (Z = NH and S): are ion-neutral complexes important?

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    57. Lafleur, RD; Szatary, B; Baer, T
      A photoelectron-photoion coincidence study of the ICH2CN ion dissociation:Thermochemistry of center dot CH2CN, +CH2CN, and ICH2CN

      JOURNAL OF PHYSICAL CHEMISTRY A
    58. Good, DA; Francisco, JS
      Tropospheric oxidation mechanism of dimethyl ether and methyl formate

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    60. Topol, IA; Tawa, GJ; Caldwell, RA; Eissenstat, MA; Burt, SK
      Acidity of organic molecules in the gas phase and in aqueous solvent

      JOURNAL OF PHYSICAL CHEMISTRY A
    61. Oliveira, MC; Ferreira, MAA; Mo, O; Yanez, M; Audier, H
      Exploring the potential energy surface associated with the HBr loss from 2-bromobutane radical cations

      JOURNAL OF PHYSICAL CHEMISTRY A
    62. 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
    63. Yu, X; Li, SM; Li, ZS; Sun, CC
      Direct ab initio dynamics studies of the reaction paths and rate constantsof hydrogen atom with germane and silane

      JOURNAL OF PHYSICAL CHEMISTRY A
    64. Topol, IA; Burt, SK; Rashin, AA; Erickson, JW
      Calculation of substituent effects on pK(a) values for pyrone and dihydropyrone inhibitors of HIV-1 protease

      JOURNAL OF PHYSICAL CHEMISTRY A
    65. Taha, AN; Neugebauer-Crawford, SM; True, NS
      Gas-phase H-1 NMR studies of internal rotation barriers and conformer stabilities of N-ethyl, N-methylthioamides

      JOURNAL OF PHYSICAL CHEMISTRY A
    66. Binning, RC; Ishikawa, Y
      Structures of NO2+(H2O)(n) and (HNO3)(H3O+)(H2O)(n-2) (n=2-4) clusters

      JOURNAL OF PHYSICAL CHEMISTRY A
    67. Miller, JA; Klippenstein, SJ; Robertson, SH
      A theoretical analysis of the reaction between vinyl and acetylene: Quantum chemistry and solution of the master equation

      JOURNAL OF PHYSICAL CHEMISTRY A
    68. Fast, PL; Truhlar, DG
      MC-QCISD: Multi-coefficient correlation method based on quadratic configuration interaction with single and double excitations

      JOURNAL OF PHYSICAL CHEMISTRY A
    69. Petrie, S; Dunbar, RC
      Radiative association reactions of Na+, Mg+, and Al+ with abundant interstellar molecules. Variational transition state theory calculations

      JOURNAL OF PHYSICAL CHEMISTRY A
    70. Kim, CK; Li, HG; Lee, HW; Sohn, CK; Chun, YI; Lee, I
      Ab initio study of the X-+RCOY displacement reactions with R = H, CH3 and X, Y = Cl, Br

      JOURNAL OF PHYSICAL CHEMISTRY A
    71. Taha, AN; True, NS
      Experimental H-1 NMR and computational studies of internal rotation of solvated formamide

      JOURNAL OF PHYSICAL CHEMISTRY A
    72. 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
    73. Hwang, DY; Mebel, AM
      Ab initio study of spin-forbidden unimolecular decomposition of carbon dioxide

      CHEMICAL PHYSICS
    74. Maksic, ZB; Kovacevic, B; Lesar, A
      Protonation of archetypal aromatic and antiaromatic systems - G2 studies of benzene and cyclobutadiene

      CHEMICAL PHYSICS
    75. Park, HY; Kim, CK; Lee, BS; Lee, HW; Lee, I
      Theoretical studies on gas-phase reactions of negative ions with alkyl nitrites

      BULLETIN OF THE KOREAN CHEMICAL SOCIETY
    76. 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
    77. 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
    78. 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
    79. Jursic, BS
      Computing transition state structure and estimating reaction barriers withcomplete basis set ab initio method

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    80. 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
    81. Bieron, J; Baylis, WE
      Calculation of the potential energy curves of the HgZn dimer

      MOLECULAR PHYSICS
    82. Ramakrishna, V; Duke, BJ; McKee, ML
      Gallium derivatives of tetraborane(10): can bis(digallanyl) isomers exist?

      MOLECULAR PHYSICS
    83. Estevez, CM; Dmitrenko, O; Winter, JE; Bach, RD
      Reactivity of alkyl versus silyl peroxides. The consequences of 1,2-silicon bridging on the epoxidation of alkenes with silyl hydroperoxides and bis(trialkylsilyl)peroxides

      JOURNAL OF ORGANIC CHEMISTRY
    84. Geise, CM; Hadad, CM
      Computational study of the electronic structure of substituted phenylcarbene in the gas phase

      JOURNAL OF ORGANIC CHEMISTRY
    85. 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
    86. Szieberth, D; Veszpremi, T; Nguyen, MT
      Calculated heats of formation of simple phosphinidenes (phosphanylidenes, R-P)

      JOURNAL OF MOLECULAR STRUCTURE
    87. Rogers, DW
      G3(MP2) calculation of the enthalpies of formation, isomerization and hydrogenation of cubane and cyclooctatetraene

      JOURNAL OF MOLECULAR STRUCTURE
    88. Kaczorowska, M; Roszak, S; Leszczynski, J
      The structure and properties of H3+Arn (n=1-9) cations

      JOURNAL OF CHEMICAL PHYSICS
    89. Hu, ZM; Boyd, RJ
      An assessment of theoretical methods for the study of transition metal carbonyl complexes: [Cl2Rh(CO)(2)](-) and [Cl2Rh(CO)](-) as case studies

      JOURNAL OF CHEMICAL PHYSICS
    90. 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
    91. Dunning, TH; Peterson, KA
      Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules

      JOURNAL OF CHEMICAL PHYSICS
    92. 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
    93. Gonzalez, AI; Mo, O; Yanez, M
      The structure and stability of Sb4H+ clusters: The importance of nonclassical structures

      JOURNAL OF CHEMICAL PHYSICS
    94. Dyke, JM; Gamblin, SD; Hooper, N; Lee, EPF; Morris, A; Mok, DKW; Chau, FT
      A study of the BrO and BrO2 radicals with vacuum ultraviolet photoelectronspectroscopy

      JOURNAL OF CHEMICAL PHYSICS
    95. Siegbahn, PEM; Wirstam, M; Zimmer, M
      Theoretical study of the mechanism of peptide ring formation in green fluorescent protein

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    96. Petrie, S
      Do branched structures exist for cyanide-containing magnesium compounds? Computational studies on a range of mixed-ligand compounds XMg(CN) (X = F, Cl, OH, SH, NH2, CH3, CN)

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    97. Swihart, MT; Catoire, L
      Thermochemistry of aluminum species for combustion modeling from ab initiomolecular orbital calculations

      COMBUSTION AND FLAME
    98. Zhang, X; Ding, YH; Li, ZS; Huang, XR; Sun, CC
      Direct dynamic study on the hydrogen abstraction reaction C-2((3)Pi(u))+H-2 -> C2H+H

      CHEMICAL PHYSICS LETTERS
    99. Burk, P; Koppel, IA; Koppel, I; Leito, I; Travnikova, O
      Critical test of performance of B3LYP functional for prediction of gas-phase acidities and basicities

      CHEMICAL PHYSICS LETTERS
    100. 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


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Documento generato il 24/01/21 alle ore 04:08:47