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La ricerca find articoli where soggetti phrase all words 'POTENTIAL SURFACE' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 2139 riferimenti
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    1. AVENA Marcelo J; MARISCAL Marcelo M; DE PAULI Carlos P
      Proton binding at clay surfaces in water

      Applied clay science
    2. Felipe, MA; Xiao, YT; Kubicki, JD
      Molecular orbital modeling and transition state theory in geochemistry

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    3. 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
    4. Briggman, KA; Stephenson, JC; Wallace, WE; Richter, LJ
      Absolute molecular orientational distribution of the polystyrene surface

      JOURNAL OF PHYSICAL CHEMISTRY B
    5. 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
    6. 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
    7. Piermarini, V; Lagana, A; Balint-Kurti, GG
      State and orientation selected reactivity of O(D-1)+HCl from wavepacket calculations

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    8. 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
    9. 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
    10. 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
    11. Rutkowski, M; Zacharias, H
      Simulation of the surface reaction of D-2 on a sulfur covered Pd(100) surface

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    12. 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
    13. Saettel, NJ; Oxgaard, J; Wiest, O
      Pericyclic reactions of radical cations

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

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

      ASTRONOMY & ASTROPHYSICS
    16. Kikukawa, T; Utsunomiya, H
      Scanning probe microscope observation of recorded marks in phase change disks

      MICROSCOPY AND MICROANALYSIS
    17. Mackert, BM; Burghoff, M; Hiss, LH; Trahms, L; Curio, G
      Tracing of proximal lumbosacral nerve conduction - a comparison of simultaneous magneto - and electroneurography

      CLINICAL NEUROPHYSIOLOGY
    18. 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
    19. 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
    20. Meurer, EC; Eberlin, MN
      Gas-phase polar [4(+)+2] cycloaddition of cationic 2-azabutadienes with enol ethers

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    21. 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
    22. van der Hart, WJ
      Ab initio calculations on the isomerization C4H6 radical cations

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

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    24. 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
    25. Miller, RE
      Comparative studies of cluster dynamics in the gas and condensed phases

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

      FARADAY DISCUSSIONS
    27. 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
    28. Wheatley; Szalewicz; Dopfer; Mestdagh; Suhm; Clary; Bacic; Halberstadt; van der Avoird; Saykally; Stone; Wrede; Dagdigian; Bunker; Wheeler; Knowles; Wales; Gerber
      General discussion

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

      FARADAY DISCUSSIONS
    30. 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
    31. Stace; Knowles; Botschwina; Gellene; Dopfer; Bacic; Saykally; Neumark; Lendvay; Meuwly; Muller-Dethlefs; Hutson; Zwier; Wright
      General discussion

      FARADAY DISCUSSIONS
    32. 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
    33. Amaral, G; Xu, KS; Zhang, JS
      H+NO2 channels in the photodissociation of HONO at 193.3 nm

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    35. 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
    36. 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
    37. 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
    38. 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
    39. van Duin, ACT; Dasgupta, S; Lorant, F; Goddard, WA
      ReaxFF: A reactive force field for hydrocarbons

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    41. 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
    42. Oxgaard, J; Wiest, O
      Symmetry, radical ions, and butadienes: Exploring the limits of density functional theory

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    44. 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
    45. Williams, HL; Chabalowski, CF
      Using Kohn-Sham orbitals in symmetry-adapted perturbation theory to investigate intermolecular interactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    46. Rashev, S
      On the empirical determination of some harmonic and anharmonic force constants in benzene

      JOURNAL OF PHYSICAL CHEMISTRY A
    47. 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
    48. 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
    49. Rodriguez-Santiago, L; Sodupe, M; Tortajada, J
      Gas-phase reactivity of Ni+ with glycine

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

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    52. 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
    53. 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
    54. Esteves, PM; Alberto, GGP; Ramirez-Solis, A; Mota, CJA
      Ab initio study of the adamantonium cations: the protonated adamantane

      JOURNAL OF PHYSICAL CHEMISTRY A
    55. 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
    56. Lankau, T; Cooper, IL
      (H2O)(6) on a virtual metal surface: Testing the surface ice rules

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    58. 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
    59. 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
    60. 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
    61. Jaquet, R; Heinen, M
      Time-dependent reactive scattering of the H-+H-2 <-> H-2+H- system

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    63. 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
    64. Balakrishnan, N; Dalgarno, A
      On the quenching of rovibrationally excited molecular oxygen at ultracold temperatures

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

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    67. 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
    68. Skouteris, D; Hartke, B; Werner, HJ
      Calculation of the Raman spectrum of photodissociating H2S around 195 nm

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    70. 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
    71. Poater, J; Sola, M; Duran, M; Fradera, X
      New insights in chemical reactivity by means of electron pairing analysis

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    73. 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
    74. Wang, BS; Hou, H; Gu, YS
      Theoretical study of the reaction of atomic hydrogen with acetonitrile

      JOURNAL OF PHYSICAL CHEMISTRY A
    75. 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
    76. 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
    77. 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
    78. 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
    79. Dong, SL; Wang, Y
      Neutron scattering and lattice dynamical studies of the high-pressure phase ice (II)

      CHINESE PHYSICS
    80. Xie, JK; Yan, GS
      Theoretical study of the potential energy surface and the highly excited rovibrational spectroscopy of H2S molecule

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

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

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

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

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

      CHEMISTRY-A EUROPEAN JOURNAL
    86. 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
    87. 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
    88. Prus, P; Pietraszkiewicz, M; Bilewicz, R
      Calix[4]resorcinarene: molecular recognition in Langmuir films

      MATERIALS SCIENCE & ENGINEERING C-BIOMIMETIC AND SUPRAMOLECULAR SYSTEMS
    89. Loginova, LP; Samokhina, LV; Mchedlov-Petrossyan, NO; Alekseeva, VI; Savvina, LP
      Modification of the properties of NaDS micellar solutions by adding electrolytes and non-electrolytes: investigations with decyl eosin as a pK(a)-probe

      COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
    90. Paluch, M; Klich, J
      Properties of mixed adsorption films of aniline-p-fluoroaniline at the water/air interface

      COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
    91. Breymesser, A; Schlosser, V; Peiro, D; Voz, C; Bertomeu, J; Andreu, J; Summhammer, J
      Kelvin probe measurements of microcrystalline silicon on a nanometer scaleusing SFM

      SOLAR ENERGY MATERIALS AND SOLAR CELLS
    92. Qintao, Z; Ping, W; Parak, WJ; George, M; Zhang, G
      A novel design of multi-light LAPS based on digital compensation of frequency domain

      SENSORS AND ACTUATORS B-CHEMICAL
    93. Callen, O; Mosser, V
      Absolute determination of the Fermi level pinning at the dielectric/semiconductor interface GaAs based heterostructures

      MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY
    94. Momose, Y
      Tribocatalysis

      JOURNAL OF JAPANESE SOCIETY OF TRIBOLOGISTS
    95. Zemva, P; Lesar, A; Kobal, I; Senegacnik, M
      Thermal decomposition of N2O over ZnO: Kinetic isotope effects study

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

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

      ACTA CHIMICA SINICA
    98. Barisci, JN; Stella, R; Spinks, GM; Wallace, GG
      Study of the surface potential and photovoltage of conducting polymers using electric force microscopy

      SYNTHETIC METALS
    99. Kang, YS; Lee, DK; Kim, YS
      A study on temperature dependency and in situ observation of domain structure in Langmuir layers of stearic acid/gamma-Fe2O3 nanoparticle complex at the air/water interface

      SYNTHETIC METALS
    100. Liu, KP
      Quantum dynamical resonance of the F+HD reaction: A fresh look

      NUCLEAR PHYSICS A


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Documento generato il 15/08/20 alle ore 14:10:06