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La ricerca find articoli where soggetti phrase all words 'POTENTIAL-ENERGY SURFACE' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 1428 riferimenti
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    1. Felipe, MA; Xiao, YT; Kubicki, JD
      Molecular orbital modeling and transition state theory in geochemistry

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    2. 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
    3. Fedurco, M; Sartoretti, CJ; Augustynski, J
      Medium effects on the reductive cleavage of the carbon-halogen bond in methyl and methylene halides

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Sayos, R; Hernando, J; Sierra, JD; Rodriguez, MA; Gonzalez, M
      Ab initio ground PES and QCT study of the influence of molecular alignmentand vibrational excitation on the K+HF -> KF+Hreaction

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    5. Piermarini, V; Lagana, A; Balint-Kurti, GG
      State and orientation selected reactivity of O(D-1)+HCl from wavepacket calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    6. Becerra, R; Boganov, SE; Egorov, MP; Faustov, VI; Nefedov, OM; Walsh, R
      The insertion reaction of germylene into the Si-H bond of silane: absoluterate constants, temperature dependence, RRKM modelling, and quantum chemical (ab initio and DFT) calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    7. Zhang, QZ; Wang, SK; Wang, CS; Gu, YS
      Ab initio and kinetic calculations for the reactions of H with SiH(4-n)Fn (n=1-3)

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    8. Noli, C; Connor, JNL; Rougeau, N; Kubach, C
      Nearside farside analysis of differential cross sections: The reaction I+HI -> IH+I

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    9. Rutkowski, M; Zacharias, H
      Simulation of the surface reaction of D-2 on a sulfur covered Pd(100) surface

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    10. Meijer, AJHM; Goldfield, EM
      Time-dependent quantum mechanical calculations on H+O-2 for total angular momentum J > 0: Comparing different dynamical approximations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    11. Saettel, NJ; Oxgaard, J; Wiest, O
      Pericyclic reactions of radical cations

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    12. Prosmiti, R; Buchachenko, AA; Villarreal, P; Delgado-Barrio, G
      Modeling the H-5(+) potential-energy surface: a first attempt

      THEORETICAL CHEMISTRY ACCOUNTS
    13. Jorgensen, UG; Jensen, P; Sorensen, GO; Aringer, B
      H2O in stellar atmospheres

      ASTRONOMY & ASTROPHYSICS
    14. van der Hart, WJ
      Ab initio calculations on the isomerization of alkene radical cations. 2. Ring opening of cycloalkane radical cations

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    15. Bowen, RD; Mandeville, SJ; Trikoupis, MA; Terlouw, JK
      Reactions of ionised methyl pent-4-enyl ether, CH2=CH(CH2)(3)OCH3 center dot+

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    16. Meurer, EC; Eberlin, MN
      Gas-phase polar [4(+)+2] cycloaddition of cationic 2-azabutadienes with enol ethers

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    17. Holman, RW; Atkins, B; Giblin, D; Rempel, D; Gross, ML
      Cyclopropane as a propagating reagent in gas-phase radical cation oligomerization

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    18. van der Hart, WJ
      Ab initio calculations on the isomerization C4H6 radical cations

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    19. Schwenke, DW; Partridge, H
      Vibrational energy levels for CH4 from an ab initio potential

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    20. Ramek, M; Tomic, S
      Ab initio Hartree-Fock investigation of 1-H-pyrrolo[3,2-b]pyridine-3-yl acetic acid

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    21. Miller, RE
      Comparative studies of cluster dynamics in the gas and condensed phases

      FARADAY DISCUSSIONS
    22. Farnik, M; Davis, S; Nesbitt, DJ
      High-resolution IR studies of hydrogen bonded clusters: Large amplitude dynamics in (HCl)(n)

      FARADAY DISCUSSIONS
    23. Keutsch, FN; Goldman, N; Karyakin, EN; Harker, HA; Sanz, ME; Leforestier, C; Saykally, RJ
      Complete characterization of the (D2O)(2) ground state: High K-a rotation-tunneling levels

      FARADAY DISCUSSIONS
    24. Wheatley; Szalewicz; Dopfer; Mestdagh; Suhm; Clary; Bacic; Halberstadt; van der Avoird; Saykally; Stone; Wrede; Dagdigian; Bunker; Wheeler; Knowles; Wales; Gerber
      General discussion

      FARADAY DISCUSSIONS
    25. McCoy, AB; Wang, LC; Chen, F
      Quantum/classical studies of photodissociation and reaction dynamics in clusters

      FARADAY DISCUSSIONS
    26. Lester, MI; Pond, BV; Marshall, MD; Anderson, DT; Harding, LB; Wagner, AF
      Mapping the OH+CO -> HOCO reaction pathway through IR spectroscopy of the OH-CO reactant complex

      FARADAY DISCUSSIONS
    27. Stace; Knowles; Botschwina; Gellene; Dopfer; Bacic; Saykally; Neumark; Lendvay; Meuwly; Muller-Dethlefs; Hutson; Zwier; Wright
      General discussion

      FARADAY DISCUSSIONS
    28. Boone, GD; Agyin, F; Robichaud, DJ; Tao, FM; Hewitt, SA
      Rate constants for the reactions of chlorine atoms with deuterated methanes: Experiment and theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    29. Amaral, G; Xu, KS; Zhang, JS
      H+NO2 channels in the photodissociation of HONO at 193.3 nm

      JOURNAL OF PHYSICAL CHEMISTRY A
    30. Michelsen, HA; Simpson, WR
      Relating state-dependent cross sections to non-Arrhenius behavior for the Cl+CH4 reaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    31. Egashira, K; Ohshima, Y; Kajimoto, O
      Structural characterization of 9-cyanoanthracene-(Ar)(n) (n=0-3) by rotational coherence spectroscopy

      JOURNAL OF PHYSICAL CHEMISTRY A
    32. Li, ZR; Wu, D; Li, ZS; Huang, XR; Tao, FM; Sun, CC
      Long range pi-type hydrogen bond in the dimers (HF)(2), (H2O)(2), and H2O-HF

      JOURNAL OF PHYSICAL CHEMISTRY A
    33. Maheshwary, S; Patel, N; Sathyamurthy, N; Kulkarni, AD; Gadre, SR
      Structure and stability of water clusters (H2O)(n), n=8-20: An ab initio investigation

      JOURNAL OF PHYSICAL CHEMISTRY A
    34. Xu, QH; Fleming, GR
      Isomerization dynamics of 1,1 '-diethyl-4,4 '-cyanine (1144C) studied by different third-order nonlinear spectroscopic measurements

      JOURNAL OF PHYSICAL CHEMISTRY A
    35. van Duin, ACT; Dasgupta, S; Lorant, F; Goddard, WA
      ReaxFF: A reactive force field for hydrocarbons

      JOURNAL OF PHYSICAL CHEMISTRY A
    36. Espinosa-Garcia, J
      Capability of LEP-type surfaces to describe noncollinear reactions. 2. Polyatomic systems

      JOURNAL OF PHYSICAL CHEMISTRY A
    37. He, SG; Yuan, LF; Lin, H; Zhu, QS; Wang, XG
      Study of the perpendicular band intensities of the CH chromophore in CHCl3, CHBr3, and CHI3 with three-dimensional dipole moment surface from densityfunctional calculations

      JOURNAL OF PHYSICAL CHEMISTRY A
    38. Oxgaard, J; Wiest, O
      Symmetry, radical ions, and butadienes: Exploring the limits of density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    39. Kenny, JP; Krueger, KM; Rienstra-Kiracofe, JC; Schaefer, HF
      C5H4: Pyramidane and its low-lying isomers

      JOURNAL OF PHYSICAL CHEMISTRY A
    40. Caridade, PJSB; Betancourt, M; Garrido, JD; Varandas, AJC
      Dynamics study of the OH+O-2 branching atmospheric reaction. 3. Dissociation in collisions of vibrationally excited reactants

      JOURNAL OF PHYSICAL CHEMISTRY A
    41. Williams, HL; Chabalowski, CF
      Using Kohn-Sham orbitals in symmetry-adapted perturbation theory to investigate intermolecular interactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    42. Smit, MJ; Groenenboom, GC; Wormer, PES; van der Avoird, A; Bukowski, R; Szalewicz, K
      Vibrations, tunneling, and transition dipole moments in the water dimer

      JOURNAL OF PHYSICAL CHEMISTRY A
    43. Piermarini, V; Balint-Kurti, GG; Gray, SK; Gogtas, F; Lagana, A; Hernandez, ML
      Wave packet calculation of cross sections, product state distributions, and branching ratios for the O(D-1)+HCl reaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    44. Rodriguez-Santiago, L; Sodupe, M; Tortajada, J
      Gas-phase reactivity of Ni+ with glycine

      JOURNAL OF PHYSICAL CHEMISTRY A
    45. Loerting, T; Liedl, KR
      Water-mediated proton transfer: A mechanistic investigation on the exampleof the hydration of sulfur oxides

      JOURNAL OF PHYSICAL CHEMISTRY A
    46. Prudente, FV; Riganelli, A; Varandas, AJC
      Calculation of the rovibrational partition function using classical methods with quantum corrections

      JOURNAL OF PHYSICAL CHEMISTRY A
    47. Chiu, SW; Lau, JKC; Li, WK
      A Gaussian-2 and Gaussian-3 study of alkoxide anion decompositions. 1. H-2and CH4 eliminations of the methoxide, ethoxide, isopropoxide, and tert-butoxide anions

      JOURNAL OF PHYSICAL CHEMISTRY A
    48. Hartmann, M; Wetmore, SD; Radom, L
      C-H center dot center dot center dot X hydrogen bonds of acetylene, ethylene, and ethane with first- and second-row hydrides

      JOURNAL OF PHYSICAL CHEMISTRY A
    49. Esteves, PM; Alberto, GGP; Ramirez-Solis, A; Mota, CJA
      Ab initio study of the adamantonium cations: the protonated adamantane

      JOURNAL OF PHYSICAL CHEMISTRY A
    50. Ohta, K; Naitoh, Y; Tominaga, K; Yoshihara, K
      Excited-state dynamics of all-trans-1,3,5,7-octatetraene in solution. Direct observation of internal conversion from the S-2 to S-1 state and relaxation processes in the S-1 state

      JOURNAL OF PHYSICAL CHEMISTRY A
    51. Lankau, T; Cooper, IL
      (H2O)(6) on a virtual metal surface: Testing the surface ice rules

      JOURNAL OF PHYSICAL CHEMISTRY A
    52. Koch, DM; Khieu, NH; Peslherbe, GH
      Ab initio studies of the glyoxal unimolecular dissociation pathways

      JOURNAL OF PHYSICAL CHEMISTRY A
    53. Ngugen, TL; Mebel, AM; Kaiser, RI
      A theoretical investigation of the triplet carbon atom C(P-3) plus vinyl radical C2H3((2)A ') reaction and thermochemistry of C3Hn (n=1-4) species

      JOURNAL OF PHYSICAL CHEMISTRY A
    54. Abu Bajeh, M; Goldfield, EM; Nanf, A; Kappel, C; Meijer, AJHM; Volpp, HR; Wolfrum, J
      Dynamics of the H+O-2 -> O+OHchain-branching reaction: Accurate quantum mechanical and experimental absolute reaction cross sections

      JOURNAL OF PHYSICAL CHEMISTRY A
    55. Huarte-Larranaga, F; Manthe, U
      Quantum dynamics of the CH4+H -> CH3+H-2 reaction: Full-dimensional and reduced dimensionality rate constant calculations

      JOURNAL OF PHYSICAL CHEMISTRY A
    56. Jaquet, R; Heinen, M
      Time-dependent reactive scattering of the H-+H-2 <-> H-2+H- system

      JOURNAL OF PHYSICAL CHEMISTRY A
    57. Carroll, TE; Goldfield, EM
      Coriolis-coupled quantum dynamics for 0(D-1)+H-2 -> OH+H

      JOURNAL OF PHYSICAL CHEMISTRY A
    58. Skokov, S; Zou, SL; Bowman, JM; Allison, TC; Truhlar, DG; Lin, YJ; Ramachandran, B; Garrett, BC; Lynch, BJ
      Thermal and state-selected rate coefficients for the O(P-3)+HCl reaction and new calculations of the barrier height and width

      JOURNAL OF PHYSICAL CHEMISTRY A
    59. Balakrishnan, N; Dalgarno, A
      On the quenching of rovibrationally excited molecular oxygen at ultracold temperatures

      JOURNAL OF PHYSICAL CHEMISTRY A
    60. Lagana, A; Crocchianti, S
      Li+HF: A case study to develop novel computational technologies for reactive scattering

      JOURNAL OF PHYSICAL CHEMISTRY A
    61. Lien, PY; You, RM; Hu, WP
      Theoretical modeling of the hydrogen abstraction reaction of fluoromethaneby the hydroxyl radical

      JOURNAL OF PHYSICAL CHEMISTRY A
    62. Zou, SL; Skokov, S; Bowman, JM
      Adiabatic rotation, centrifugal sudden, and exact calculations of rotationally mediated Fermi resonances in HOCl

      JOURNAL OF PHYSICAL CHEMISTRY A
    63. Skouteris, D; Hartke, B; Werner, HJ
      Calculation of the Raman spectrum of photodissociating H2S around 195 nm

      JOURNAL OF PHYSICAL CHEMISTRY A
    64. Becerra, R; Cannady, JP; Walsh, R
      Silylene does react with carbon monoxide: Some gas-phase kinetic and theoretical studies

      JOURNAL OF PHYSICAL CHEMISTRY A
    65. Mineva, T; Parvanov, V; Petrov, I; Neshev, N; Russo, N
      Fukui indices from perturbed Kohn-Sham orbitals and regional softness frommayer atomic valences

      JOURNAL OF PHYSICAL CHEMISTRY A
    66. Poater, J; Sola, M; Duran, M; Fradera, X
      New insights in chemical reactivity by means of electron pairing analysis

      JOURNAL OF PHYSICAL CHEMISTRY A
    67. Espinosa-Garcia, J
      Capability of LEPS surfaces to describe the kinetics and dynamics of non-collinear reactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    68. Barckholtz, C; Barckholtz, TA; Hadad, CM
      A mechanistic study of the reactions of H, O ((3)p), and OH with monocyclic aromatic hydrocarbons by density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    69. Wang, BS; Hou, H; Gu, YS
      Theoretical study of the reaction of atomic hydrogen with acetonitrile

      JOURNAL OF PHYSICAL CHEMISTRY A
    70. Bataev, VA; Abramenkov, AV; Godunov, IA
      Ab initio study of the structured and conformations of 2-fluoroethanal in the ground and lowest excited electronic states

      RUSSIAN CHEMICAL BULLETIN
    71. Chistyakov, AL; Stankevich, IV; Gambaryan, NP; Akhrem, IS
      Mechanisms of the reactions of propane with CBr3+ cation and superelectrophilic complex CBr4+center dot AlBr3- containing a bromine-centered cationiccenter: a theoretical study

      RUSSIAN CHEMICAL BULLETIN
    72. Elander, N; Levin, S; Yarevsky, E
      Full-angular-momentum, three-dimensional, smooth-exterior complex dilated,finite-element method for computing resonances in triatomic molecules: Application to a model of the NeICl van der Waals complex - art. no. 012505

      PHYSICAL REVIEW A
    73. Pyykko, P; Dyall, KG; Csazar, AG; Tarczay, G; Polyansky, OL; Tennyson, J
      Estimation of Lamb-shift effects for molecules: Application to the rotation-vibration spectra of water - art. no. 024502

      PHYSICAL REVIEW A
    74. Xie, JK; Yan, GS
      Theoretical study of the potential energy surface and the highly excited rovibrational spectroscopy of H2S molecule

      CHINESE SCIENCE BULLETIN
    75. Zhao, L; Li, ZH
      Potential energy surface of the photolysis of isocyanic acid HNCO

      SCIENCE IN CHINA SERIES B-CHEMISTRY
    76. Miyazaki, T; Kumagai, J; Kumada, T
      Controlling factors of tunneling reactions in solid hydrogen at very low temperature

      RADIATION PHYSICS AND CHEMISTRY
    77. Gogonea, V; Suarez, D; van der Vaart, A; Merz, KW
      New developments in applying quantum mechanics to proteins

      CURRENT OPINION IN STRUCTURAL BIOLOGY
    78. Flower, DR
      The rotational excitation of CO by H-2

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    79. Ding, YH; Li, ZS; Huang, XR; Sun, CC
      SiCNN - A new stable isomer with S C triple bonding

      CHEMISTRY-A EUROPEAN JOURNAL
    80. Olivella, S; Bofill, JM; Sole, A
      Ab initio calculations on the mechanism of the oxidation of the hydroxymethyl radical by molecular oxygen in the gas phase: A significant reaction for environmental science

      CHEMISTRY-A EUROPEAN JOURNAL
    81. Heilliette, S; Delon, A; Jost, R; Grebenshchikov, SY; Schinke, R; Abel, B; Rayez, JC
      Density of loosely bound states in a triatomic molecule: The role of long range interactions

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    82. Zemva, P; Lesar, A; Kobal, I; Senegacnik, M
      Thermal decomposition of N2O over ZnO: Kinetic isotope effects study

      LANGMUIR
    83. Zhang, QZ; Miao, Z; Wang, CS; Wang, SK; Gu, YS
      Theoretical studies on abstraction reaction of H with SiH2Cl2

      ACTA CHIMICA SINICA
    84. Du, FP; Chen, L; Cai, ZS; Zhao, XZ
      Pattern recognition study on the formation of long-lived trajectory

      ACTA CHIMICA SINICA
    85. Liu, KP
      Quantum dynamical resonance of the F+HD reaction: A fresh look

      NUCLEAR PHYSICS A
    86. Amro, H; Varmette, PG; Ma, WC; Herskind, B; Hagemann, GB; Sletten, G; Janssens, RVF; Bergstrom, M; Bracco, A; Carpenter, M; Domscheit, J; Frattini, S; Hartley, DJ; Hubel, H; Khoo, TL; Kondev, F; Lauritsen, T; Lister, CJ; Million, B; Odegard, SW; Piercey, RB; Riedinger, LL; Schmidt, KA; Siem, S; Wiedenhover, I; Wilson, JN; Winger, JA
      First evidence for triaxial superdeformation in Hf-168

      PHYSICS LETTERS B
    87. Siodmiak, M; Govind, N; Andzelm, J; Tanpipat, N; Frenking, G; Korkin, A
      Theoretical study of hydrogen adsorption and diffusion on TiN(100) surface

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    88. Bodo, E; Gianturco, FA; Martinazzo, R; Raimondi, M
      Possible reaction paths in the LiH2+ chemistry: a computational analysis of the interaction forces

      CHEMICAL PHYSICS
    89. Lukes, V; Vrabel, I; Laurinc, V; Biskupic, S
      Ab initio study of the Li(S-2)-H-2(X-1 Sigma(+)(g))van der Waals complex

      CHEMICAL PHYSICS
    90. Tesch, CM; Kompa, KL; de Vivie-Riedle, R
      Design of optimal infrared femtosecond laser pulses for the overtone excitation in acetylene

      CHEMICAL PHYSICS
    91. Meng, QT; Guan, D; Ding, SL
      Lie algebraic description of the rotational spectra of linear triatomic molecules: application to CS2

      CHEMICAL PHYSICS
    92. Zemva, P; Lesar, A; Kobal, I; Senegacnik, M
      Interpretation of kinetic isotope effects in the decomposition of N2O overCoO

      CHEMICAL PHYSICS
    93. Kim, HJ; Kim, YS
      Potential energy surface from spectroscopic data in the photodissociation of polyatomic molecules

      BULLETIN OF THE KOREAN CHEMICAL SOCIETY
    94. Qu, ZW; Li, ZS; Ding, YH; Sun, CC
      Quantum-chemical investigation on the potential energy surface of the reaction of BH2+ with C2H2

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    95. Kamishima, M; Kojima, M; Yoshikawa, Y
      Calculation of stacking geometries by a modified MM2 method

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    96. Quapp, W
      Comment "On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states"

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    97. Bofill, JM
      Reply on the comment "On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states"

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    98. Tao, YG; Ding, YH; Liu, JJ; Li, ZS; Huang, XR; Sun, CC
      Theoretical study on reaction mechanism of the CF radical with nitrogen dioxide

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    99. Kliesch, W
      EQUIPATH - An equilibrial path tracing routine for the use with the program package GAUSSIAN94

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    100. Rankin, KN; Boyd, RJ
      A density functional theory study of the dimers of HX (X = F, Cl, and Br)

      JOURNAL OF COMPUTATIONAL CHEMISTRY


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Documento generato il 11/08/20 alle ore 06:08:21