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    1. Cui, Q; Elstner, M; Kaxiras, E; Frauenheim, T; Karplus, M
      A QM/MM implementation of the self-consistent charge density functional tight binding (SCC-DFTB) method

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. Lischka, H; Shepard, R; Pitzer, RM; Shavitt, I; Dallos, M; Muller, T; Szalay, PG; Seth, M; Kedziora, GS; Yabushita, S; Zhang, ZY
      High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    3. Minaev, BF; Minaeva, VA
      MCSCF response calculations of the excited states properties of the O-2 molecule and a part of its spectrum

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    4. Rauhut, G; Werner, HJ
      Analytical energy gradients for local coupled-cluster methods

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    5. Puzzarini, C; Cazzoli, G; Dore, L; Gambi, A
      Molecular structure of cis-1-chloro-2-fluoroethylene from ab initio calculations and microwave spectroscopy

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    6. Siebert, R; Schinke, R; Bittererova, M
      Spectroscopy of ozone at the dissociation threshold: Quantum calculations of bound and resonance states on a new global potential energy surface

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    7. Remacle, F; Levine, RD
      Quantum dots as chemical building blocks: Elementary theoretical considerations

      CHEMPHYSCHEM
    8. Hess, H; Asmis, KR; Leisner, T; Woste, L
      Vibrational wave packet dynamics in the silver tetramer probed by NeNePo femtosecond pump-probe spectroscopy

      EUROPEAN PHYSICAL JOURNAL D
    9. Gadea, FX; Leininger, T; Dickinson, AS
      Accurate calculation of the scattering length for the cooling of hydrogen atoms by lithium atoms

      EUROPEAN PHYSICAL JOURNAL D
    10. Czuchaj, E; Krosnicki, M; Czub, J
      Theoretical study of the A(3)0(+) <- X(1)0(+) and B(3)1 <- X(1)0(+) transitions in the Cd-rare gas van der Waals molecules

      EUROPEAN PHYSICAL JOURNAL D
    11. Moriwaki, Y; Morita, N
      Spectroscopic studies on Yb+ ions in liquid helium

      EUROPEAN PHYSICAL JOURNAL D
    12. de Meijere, A; Faber, D; Heinecke, U; Walsh, R; Muller, T; Apeloig, Y
      On the question of cyclopropylidene intermediates in cyclopropene-to-allene rearrangements - Tetrakis(trimethylsilyl)cyclopropene, 3-alkenyl-1,2,3-tris(trimethylsilyl)cyclopropenes, and related model compounds

      EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
    13. Ivanic, J; Ruedenberg, K
      Identification of deadwood in configuration spaces through general direct configuration interaction

      THEORETICAL CHEMISTRY ACCOUNTS
    14. Muller, T; Lischka, H
      Simultaneous calculation of Rydberg and valence excited states of formaldehyde

      THEORETICAL CHEMISTRY ACCOUNTS
    15. Yamamoto, S; Tatewaki, H; Kitao, O; Diercksen, GHF
      Rydberg character of the higher excited states of free-base porphin

      THEORETICAL CHEMISTRY ACCOUNTS
    16. Tomonari, M; Tanaka, K
      Ab-initio study on low-lying states of the TiSi molecule

      THEORETICAL CHEMISTRY ACCOUNTS
    17. Fabian, J
      Electronic excitation of sulfur-organic compounds - performance of time-dependent density functional theory

      THEORETICAL CHEMISTRY ACCOUNTS
    18. Osanai, Y; Ishikawa, H; Miura, N; Noro, T
      Excitation energies, electron affinities and ionization potentials of the transition metals V, Cr and Mn

      THEORETICAL CHEMISTRY ACCOUNTS
    19. Muller, T; Dallos, M; Lischka, H; Dubrovay, Z; Szalay, PG
      A systematic theoretical investigation of the valence excited states of the diatomic molecules B-2, C-2, N-2 and O-2

      THEORETICAL CHEMISTRY ACCOUNTS
    20. Bache-Andreassen, L; Uggerud, E
      A mechanistic investigation of the reactions between the tert-butyl methylene oxonium ion [CH2OC(CH3)(3)(+)] and ammonia: competition between substitution, addition-elimination, and elimination

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    21. Czuchaj, E; Krosnicki, M
      Theoretical prediction of A(3)0(+)<- X(1)0(+) and B(3)1 <- X(1)0(+) spectra of the Zn-rare gas van der Waal's molecules

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    22. Miller, CE; Francisco, JS
      Symmetry breaking and the molecular structure of NO3+

      JOURNAL OF PHYSICAL CHEMISTRY A
    23. Uchimaru, T; Chandra, AK; Kawahara, S; Matsumura, K; Tsuzuki, S; Mikami, M
      Internal bond rotation in substituted methyl radicals, H2B-CH2, H3C-CH2, H2N--CH2, and HO-CH2: Hardness profiles

      JOURNAL OF PHYSICAL CHEMISTRY A
    24. 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
    25. Tzeli, D; Mavridis, A
      First-principles investigation of the boron and aluminum carbides BC and AlC and their anions BC- and AlC-. 1

      JOURNAL OF PHYSICAL CHEMISTRY A
    26. Tossell, JA
      Calculation of the structures, stabilities, and properties of mercury sulfide species in aqueous solution

      JOURNAL OF PHYSICAL CHEMISTRY A
    27. Kubelka, J; Keiderling, TA
      Ab initio calculation of amide carbonyl stretch vibrational frequencies insolution with modified basis sets. 1. N-methyl acetamide

      JOURNAL OF PHYSICAL CHEMISTRY A
    28. Gonzalez-Lafont, A; Lluch, JM; Espinosa-Garcia-, J
      Variational transition state calculations of the CH2F2+OH hydrogen abstraction reaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    29. Martin, I; Lavin, C; Perez-Delgado, Y; Pitarch-Ruiz, J; Sanchez-Marin, J
      Excitation energies and molecular quantum defect orbital transition intensities for Rydberg states of ArH

      JOURNAL OF PHYSICAL CHEMISTRY A
    30. Byrd, EFC; Sherrill, CD; Head-Gordon, M
      The theoretical prediction of molecular radical species: a systematic study of equilibrium geometries and harmonic vibrational frequencies

      JOURNAL OF PHYSICAL CHEMISTRY A
    31. Hirokawa, S; Imasaka, T; Imasaka, T
      S-0 and S-1 states of monochlorophenols: Ab initio CASSCF MO study

      JOURNAL OF PHYSICAL CHEMISTRY A
    32. Kalemos, A; Mavridis, A; Harrison, JF
      Theoretical investigation of scandium carbide, ScC

      JOURNAL OF PHYSICAL CHEMISTRY A
    33. Song, J; Khait, YG; Hoffmann, MR
      Fluorofluoroxydioxirane and other CF2O3 isomers

      JOURNAL OF PHYSICAL CHEMISTRY A
    34. Dutta, A; Giri, D; Das, KK
      Theoretical study of the electronic spectrum of indium arsenide

      JOURNAL OF PHYSICAL CHEMISTRY A
    35. Turecek, F; Wolken, JK
      Energetics of uracil cation radical and anion radical ion-molecule reactions in the gas phase

      JOURNAL OF PHYSICAL CHEMISTRY A
    36. Bruna, PJ; Grein, F
      The electronic spectrum of H2COH revisited

      JOURNAL OF PHYSICAL CHEMISTRY A
    37. Syrstad, EA; Vivekananda, S; Turecek, F
      Direct observation of a hydrogen atom adduct to C-5 in uracil. A neutralization-reionization mass spectrometric and ab initio study

      JOURNAL OF PHYSICAL CHEMISTRY A
    38. Wolken, JK; Turecek, F
      Direct observation of a hydrogen atom adduct to 0-4 in uracil energetics and kinetics of uracil radicals

      JOURNAL OF PHYSICAL CHEMISTRY A
    39. Koseki, S; Fedorov, DG; Schmidt, MW; Gordon, MS
      Spin-orbit splittings in the third-row transition elements: Comparison of effective nuclear charge and full Breit-Pauli calculations

      JOURNAL OF PHYSICAL CHEMISTRY A
    40. Borisov, YA; Arcia, EE; Mielke, SL; Garrett, BC; Dunning, TH
      A systematic study of the reactions of OH- with chlorinated methanes. 1. Benchmark studies of the gas-phase reactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    41. Mantz, YA; Geiger, FM; Molina, LT; Trout, BL
      First-principles theoretical study of molecular HCl adsorption on a hexagonal ice (0001) surface

      JOURNAL OF PHYSICAL CHEMISTRY A
    42. Papakondylis, A; Mavridis, A
      Structure and bonding of the polytopic molecule Li[BO]. A theoretical investigation

      JOURNAL OF PHYSICAL CHEMISTRY A
    43. Takasu, R; Nishikawa, K; Miura, N; Sabu, A; Hashimoto, K; Schulz, CP; Hertel, IV; Fuke, K
      Photodissociation spectroscopy of Li-H2O and Li-D2O complexes

      JOURNAL OF PHYSICAL CHEMISTRY A
    44. Singh, A; Huang, WY; Egbujor, R; Johnson, LW
      Single site electronic spectroscopy of zinc and magnesium chlorin in n-octane matrixes at 7 K

      JOURNAL OF PHYSICAL CHEMISTRY A
    45. Stephens, PJ; Devlin, FJ; Cheeseman, JR; Frisch, MJ
      Calculation of optical rotation using density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    46. Walch, SP; Dateo, CE
      Thermal decomposition pathways and rates for dimethylaluminum hydride

      JOURNAL OF PHYSICAL CHEMISTRY A
    47. Matsuzawa, NN; Ishitani, A; Dixon, DA; Uda, T
      Time-dependent density functional theory calculations of photoabsorption spectra in the vacuum ultraviolet region

      JOURNAL OF PHYSICAL CHEMISTRY A
    48. Woodcock, HL; Wesolowski, SS; Yamaguchi, Y; Schaefer, HF
      A systematic study of the (X)over-tilde B-2(1), (A)over-bar (2)A(1), and (B)over-bar B-2(2) states of the neutral radical PH2

      JOURNAL OF PHYSICAL CHEMISTRY A
    49. Hsu, CP; Hirata, S; Head-Gordon, M
      Excitation energies from time-dependent density functional theory for linear polyene oligomers: Butadiene to decapentaene

      JOURNAL OF PHYSICAL CHEMISTRY A
    50. Tyrrell, J; Kar, T; Bartolotti, LJ
      A study of the mechanism of the reaction between ozone and the chlorine atom using density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    51. Fast, PL; Schultz, NE; Truhlar, DG
      Multi-coefficient correlation method: Comparison of specific-range reaction parameters to general parameters for CnHxOy compounds

      JOURNAL OF PHYSICAL CHEMISTRY A
    52. Linnanto, J; Korppi-Tommola, J
      Spectroscopic properties of Mg-chlorin, Mg-bacteriochlorin, and bacteriochlorophylls a, b, c, d, e, f, g, and h studied by semiempirical and ab initio MO/CI methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    53. Dubnikova, F; Lifshitz, A
      Isomerization of indole. Quantum chemical calculations and kinetic modeling

      JOURNAL OF PHYSICAL CHEMISTRY A
    54. Lynch, BJ; Truhlar, DG
      How well can hybrid density functional methods predict transition state geometries and barrier heights?

      JOURNAL OF PHYSICAL CHEMISTRY A
    55. Kraka, E; He, Y; Cremer, D
      Quantum chemical descriptions of FOOF: The unsolved problem of predicting its equilibrium geometry

      JOURNAL OF PHYSICAL CHEMISTRY A
    56. 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
    57. Bruna, PJ; Grein, F
      Electron-spin magnetic moment (g factor) of X-2 Sigma(+) diatomic radicalsMX(+/-) with nine valence electrons (M = Be, B, Mg, Al; X = N, O, F, P, S,Cl). An ab initio study

      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. 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
    60. Visentin, T; Kochanski, E; Moszynski, R; Dedieu, A
      Interaction of dichloromethane with the coordination sphere of palladium complexes: Toward a first solvation shell model

      JOURNAL OF PHYSICAL CHEMISTRY A
    61. Visentin, T; Kochanski, E; Moszynski, R; Dedieu, A
      Interaction of dichloromethane with palladium complexes: A comparative symmetry-adapted perturbation theory, supermolecule, and self-consistent reaction field study

      JOURNAL OF PHYSICAL CHEMISTRY A
    62. Karpfen, A
      Charge-transfer complexes between the amines (CH3)(n)NH3-n (n=0-3) and theClF molecule: An ab initio and density functional study on the intermolecular interaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    63. 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
    64. Lahti, PM; Ichimura, AS; Sanborn, JA
      Methodologies for computational studies of quininoidal diiminediyls: Biradical vs dinitrene behavior

      JOURNAL OF PHYSICAL CHEMISTRY A
    65. Parusel, ABJ; Grimme, S
      DFT/MRCI calculations on the excited states of porphyrin, hydroporphyrins,tetrazaporphyrins and metalloporphyrins

      JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
    66. Klapisch, M; Bar-Shalom, A; Oreg, J; Colombant, D
      Recent developments in atomic physics for the simulation of hot plasmas

      PHYSICS OF PLASMAS
    67. Fedorov, DG; Finley, JP
      Spin-orbit multireference multistate perturbation theory - art. no. 042502

      PHYSICAL REVIEW A
    68. Cizek, M; Horacek, J; Sergenton, AC; Popovic, DB; Allan, M; Domcke, W; Leininger, T; Gadea, FX
      Inelastic low-energy electron collisions with the HBr and DBr molecules: Experiment and theory - art. no. 062710

      PHYSICAL REVIEW A
    69. Baruah, T; Kanhere, DG; Zope, RR
      Topological study of charge densities of impurity doped small Li clusters - art. no. 063202

      PHYSICAL REVIEW A
    70. Zaitsevskii, A; Ferber, R; Teichteil, C
      Quasirelativistic transition property calculations by the intermediate Hamiltonian method: Electronic transition dipole moments and radiative lifetimes in Te-2 - art. no. 042511

      PHYSICAL REVIEW A
    71. Qi, JB; Chen, CY; Wang, YS
      Electron impact ionization cross sections for the Na-like ions

      ACTA PHYSICA SINICA
    72. Lafosse, A; Houver, JC; Dowek, D
      Vector correlations in dissociative charge transfer induced in He+-O-2, N-2 collisions at medium energies

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    73. Valderrama, E; Mercero, JM; Ugalde, JM
      The separation of the dynamical and non-dynamical electron correlation effects

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    74. Tarbutt, MR; Barnsley, R; Peacock, NJ; Silver, JD
      Wavelength measurements of the satellite transitions to the n=2 resonance lines of helium-like argon

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    75. Hervieux, PA; Zarour, B; Hanssen, J; Politis, MF; Martin, F
      Fragmentation in collisions of Na-9(+) clusters with Cs atoms

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    76. Ahlberg, P; Karlsson, A; Goeppert, A; Lill, SON; Diner, P; Sommer, J
      Solvated CH5+ in liquid superacid

      CHEMISTRY-A EUROPEAN JOURNAL
    77. Solling, TI; Radom, L
      A G2 study of SH+ exchange reactions involving lone-pair donors and unsaturated hydrocarbons

      CHEMISTRY-A EUROPEAN JOURNAL
    78. Notario, R; Castano, O; Andres, JL; Elguero, J; Maier, G; Hermann, C
      An experimental and theoretical study of the basicity of tetra-tert-butyltetrahedrane

      CHEMISTRY-A EUROPEAN JOURNAL
    79. Olivella, S; Lopez, N
      Thermal rearrangements of 2-vinylcyclopropylidene to cyclopentadiene and vinylallene: A theoretical investigation

      CHEMISTRY-A EUROPEAN JOURNAL
    80. Geith, J; Klapotke, TM; Harcourt, RD; Wolynec, PP
      Ab initio calculations and qualitative valence bond considerations for H2N-NO2 (nitramide) and H2N-NO (nitrosamine)

      ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES
    81. Lee, MJ; Reid, MF; Faucher, MD; Burdick, GW
      Comparison between correlation crystal field calculations using extended basis sets and two-electron operators

      JOURNAL OF ALLOYS AND COMPOUNDS
    82. Moune, OK; Faucher, MD; Edelstein, N
      Optical spectrum, crystal field analysis of Pr3+ in YPO4

      JOURNAL OF ALLOYS AND COMPOUNDS
    83. Barysz, M; Flocke, N; Karwowski, J
      A comparison of different approximate two-component relativistic theories of many-electron systems: A case study of the ionization energies of two-electron ions

      ACTA PHYSICA POLONICA A
    84. Dubnikova, F; Lifshitz, A
      Molecular hydrogen elimination from 2,5-dihydrofuran, 2,3-dihydrofuran, and 2-methyl-2,5-dihydrofuran: Quantum chemical and kinetics calculations

      INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
    85. Wang, H
      A new mechanism for initiation of free-radical chain reactions during high-temperature, homogeneous oxidation of unsaturated hydrocarbons: Ethylene, propyne, and allene

      INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
    86. Tagliaferri, A; Ghiringhelli, G; Brookes, NB; Braicovich, L
      On the many body effects in the 4p-resonant Raman scattering of Gd at the M-5 threshold: comparison between the metal and an insulator (GdGa Garnet)

      JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
    87. Holland, DMP; Karlsson, L; von Niessen, W
      The identification of the outer valence shell pi-photoelectron bands in furan, pyrrole and thiophene

      JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
    88. Mochizuki, Y; Tatewaki, H
      Four-component relativistic calculations on the complexes between a water molecule and trivalent lanthanoid and actinoid ions

      CHEMICAL PHYSICS
    89. Stert, V; Ritze, HH; Nibbering, ETJ; Radloff, W
      Ultrafast photochemistry in OClO molecules analyzed by femtosecond time-resolved photoelectron spectroscopy

      CHEMICAL PHYSICS
    90. Milet, A; Struniewicz, C; Moszynski, R; Sadlej, J; Kisiel, Z; Bialkowska-Jaworska, E; Pszczolkowski, L
      Structure and properties of the weakly bound trimer (H2O)(2)HCl. Theoretical predictions and comparison with high-resolution rotational spectroscopy

      CHEMICAL PHYSICS
    91. Brion, CE; Cooper, G; Zheng, Y; Litvinyuk, IV; McCarthy, IE
      Imaging of orbital electron densities by electron momentum spectroscopy - a chemical interpretation of the binary (e,2e) reaction

      CHEMICAL PHYSICS
    92. Ostojic, B; Domcke, W
      Ab initio investigation of the potential energy surfaces involved in the photophysics of s-trans-1,3-butadiene

      CHEMICAL PHYSICS
    93. Czuchaj, E; Krosnicki, M; Stoll, H
      Quasirelativistic valence ab initio calculation of the potential curves for the Zn-rare gas van der Waals molecules

      CHEMICAL PHYSICS
    94. Buenker, RJ; Liebermann, HP; Whitten, JL
      Excited electronic states of CO adsorbed on platinum

      CHEMICAL PHYSICS
    95. Vallet, V; Bendazzoli, GL; Evangelisti, S
      Ab initio study of the ground-state potential of XH- anions (X = He, Ne, Ar)

      CHEMICAL PHYSICS
    96. Dai, LR; Pan, F
      Matrix elements of one- and two-body operators in the unitary group approach (II) - Application

      COMMUNICATIONS IN THEORETICAL PHYSICS
    97. Song, LC; Wu, W; Cao, ZX; Zhang, QE
      Configuration interaction in valence bond theory

      CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
    98. Gan, ZT; Wang, YB; Wen, ZY
      Software news and updates - CI benchmark calculations on PC

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    99. Poater, J; Duran, M; Sola, M
      Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    100. Watanabe, N; Kamata, Y; Yamauchi, K; Udagawa, Y
      Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model

      JOURNAL OF COMPUTATIONAL CHEMISTRY


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Documento generato il 04/06/20 alle ore 10:46:34