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    1. Zecchina, A; Scarano, D; Bordiga, S; Spoto, G; Lamberti, C
      Surface structures of oxides and halides and their relationships to catalytic properties

      ADVANCES IN CATALYSIS, VOL 46
    2. Ignaczak, A
      DFT calculations of the interaction of alkali ions with copper and silver

      JOURNAL OF ELECTROANALYTICAL CHEMISTRY
    3. Hajgato, B; Pham-Tran, NN; Veszpremi, T; Nguyen, MT
      PCCP and its isomers: a theoretical study

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    4. Jaszunski, M; Rizzo, A; Jorgensen, P
      Coupled-cluster calculation of dispersion contributions to interaction energies and polarizabilities

      THEORETICAL CHEMISTRY ACCOUNTS
    5. Thaddeus, P; McCarthy, MC
      Carbon chains and rings in the laboratory and in space

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    6. Parthiban, S; de Oliveira, G; Martin, JML
      Benchmark ab initio energy profiles for the gas-phase S(N)2 reactions Y-+CH3X -> CH3Y+X- (X,Y = F,Cl,Br). Validation of hybrid DFT methods

      JOURNAL OF PHYSICAL CHEMISTRY A
    7. Juselius, J; Straka, M; Sundholm, D
      Magnetic-shielding calculations on Al-4(2-) and Analogues. A new family ofaromatic molecules?

      JOURNAL OF PHYSICAL CHEMISTRY A
    8. 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
    9. Ensing, B; Meijer, EJ; Blochl, PE; Baerends, EJ
      Solvation effects on the S(N)2 reaction between CH3Cl and Cl- in water

      JOURNAL OF PHYSICAL CHEMISTRY A
    10. Poteau, R; Ortega, I; Alary, F; Solis, AR; Barthelat, JC; Daudey, JP
      Effective group potentials. 1. Method

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. Aguado, A
      Local structures and relative stabilities of Tl+-dimer substitutional impurity centres in NaI and KI

      JOURNAL OF PHYSICS-CONDENSED MATTER
    12. Schulz, A; Hargittai, M
      Structural variations and bonding in gold halides: A quantum chemical study of monomeric and dimeric gold monohalide and gold trihalide molecules, AuX, Au2X2, AuX3, and Au2X6 (X = F, Cl, Br, I)

      CHEMISTRY-A EUROPEAN JOURNAL
    13. Botshwina, P; Oswald, R
      Linear triplet SiC3 and SiC5: Results of coupled cluster calculations

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    14. Sasaki, M; Kiyoshima, R; Kohiki, S; Matsushima, S; Oku, M; Shishido, T
      Preparation and characterization of lithium doped indium sesqui-oxide

      JOURNAL OF ALLOYS AND COMPOUNDS
    15. Muramatsu, Y; Watanabe, M; Ueno, Y; Shin, S; Perera, RCC
      Soft X-ray emission spectra in the OK region of oxygen incorporated in microporous carbon

      JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
    16. Nonaka, M; Tanizaki, T; Matsushima, S; Mizuno, M; Xu, CN
      Effect of Mn doping on the electronic structure of ZnGa2O4 with spinel-type structure

      CHEMISTRY LETTERS
    17. Kello, V; Sadlej, AJ
      The change of picture of the Hellmann-Feynman force operator in approximate relativistic methods

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    18. Thakkar, AJ; Das, AK
      Anisotropic polarizabilities and hyperpolarizabilities of second-period cations

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    19. Le Guennec, M; Evain, K; Illien, B
      Calculation of static mean polarisability and polarisability anisotropy. Statistical comparison with the results of gases and influence of the geometrical parameters

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    20. Luana, V; Recio, JM; Pendas, AM; Blanco, MA; Pueyo, L; Pandey, R
      Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal - art. no. 104102

      PHYSICAL REVIEW B
    21. Francisco, E; Blanco, MA; Sanjurjo, G
      Atomistic simulation of SrF2 polymorphs - art. no. 094107

      PHYSICAL REVIEW B
    22. Watanabe, T; Kato, J; Matsuo, S; Wakita, H; Umesaki, N
      Local structure around phosphorus atoms in nickel-phosphorus alloy films studied by total electron yield x-ray absorption fine structure

      X-RAY SPECTROMETRY
    23. Pykavy, M; Staemmler, V; Seiferth, O; Freund, HJ
      Adsorption of CO on Cr2O3(0001)

      SURFACE SCIENCE
    24. Soto, JR; Calles, A; Castro, JJ; Yepez, E
      Electronic spectra and possible Jahn-Teller distortions in La-(Ba,Sr)-Cu-Osuperconducting systems

      REVISTA MEXICANA DE FISICA
    25. Hoeft, JT; Kittel, M; Polcik, M; Bao, S; Toomes, RL; Kang, JH; Woodruff, DP; Pascal, M; Lamont, CLA
      Molecular adsorption bond lengths at metal oxide surfaces: Failure of current theoretical methods - art. no. 086101

      PHYSICAL REVIEW LETTERS
    26. Botschwina, P; Puzzarini, C
      CCSD(T) spectroscopic constants and an accurate equilibrium structure for HC4F

      JOURNAL OF MOLECULAR SPECTROSCOPY
    27. Gee, M; Wasylishen, RE
      Hyperfine parameters for aluminum hydride: An ab initio molecular orbital study

      JOURNAL OF MOLECULAR SPECTROSCOPY
    28. 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
    29. Souda, R; Kato, M
      Neutralization and negative ion conversion of low-energy proton scattered from Ar, Kr, and Xe condensed on the Pt(111) surface

      JOURNAL OF CHEMICAL PHYSICS
    30. Wilson, PJ; Bradley, TJ; Tozer, DJ
      Hybrid exchange-correlation functional determined from thermochemical dataand ab initio potentials

      JOURNAL OF CHEMICAL PHYSICS
    31. Bizzocchi, L; Esposti, CD
      Pyrolysis of sulfur tetrafluoride over boron: Excited-state rotational spectra and equilibrium structure of fluorothioborine (FBS)

      JOURNAL OF CHEMICAL PHYSICS
    32. Schwerdtfeger, P; Sohnel, T; Pernpointner, M; Laerdahl, JK; Wagner, FE
      Comparison of ab initio and density functional calculations of electric field gradients: The Fe-57 nuclear quadrupole moment from Mossbauer data

      JOURNAL OF CHEMICAL PHYSICS
    33. Tsuchiya, T; Abe, M; Nakajima, T; Hirao, K
      Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas-Krollapproximation

      JOURNAL OF CHEMICAL PHYSICS
    34. Stueber, D; Guenneau, FN; Grant, DM
      The calculation of C-13 chemical shielding tensors in ionic compounds utilizing point charge arrays obtained from Ewald lattice sums

      JOURNAL OF CHEMICAL PHYSICS
    35. Jonsson, D; Norman, P; Agren, H; Rizzo, A; Coriani, S; Ruud, K
      The Cotton-Mouton effect of gaseous CO2, N2O, OCS, and CS2. A cubic response multiconfigurational self-consistent field study

      JOURNAL OF CHEMICAL PHYSICS
    36. Motegi, K; Nakajima, T; Hirao, K; Seijo, L
      The ab initio model potential method with the spin-free relativistic scheme by eliminating small components Hamiltonian

      JOURNAL OF CHEMICAL PHYSICS
    37. Ding, YH; Liu, JL; Huang, XR; Li, ZS; Sun, CC
      C4N: The first CnN radical with stable cyclic isomers

      JOURNAL OF CHEMICAL PHYSICS
    38. Wesendrup, R; Schwerdtfeger, P
      Structure and electron affinity of platinum fluorides

      INORGANIC CHEMISTRY
    39. Dolg, M; Stoll, H; Seth, M; Schwerdtfeger, P
      On the performance of energy-consistent spin-orbit pseudopotentials: (111)H revisited

      CHEMICAL PHYSICS LETTERS
    40. Makulski, W; Jackowski, K
      Density-dependent O-17 magnetic shielding in the gas phase

      CHEMICAL PHYSICS LETTERS
    41. Wilson, PJ; Tozer, DJ
      NMR shielding constants from ab initio and Kohn-Sham electron densities

      CHEMICAL PHYSICS LETTERS
    42. Muramatsu, Y; Ueno, Y; Ishiwata, Y; Eguchi, R; Watanabe, M; Shin, S; Perera, RCC
      Soft X-ray emission and absorption spectra in the O K region of oxygen incorporated in microporous carbon

      CARBON
    43. Muramatsu, Y; Hirono, S; Umemura, S; Ueno, Y; Hayashi, T; Grush, MM; Gullikson, EM; Perera, RCC
      Soft X-ray emission and absorption spectra in the C K region of sputtered amorphous carbon films

      CARBON
    44. Ueno, Y; Muramatsu, Y; Grush, MM; Perera, RCC
      Configurations of benzene and pyridine molecules adsorbed on graphitic surface of microporous carbon

      JOURNAL OF PHYSICAL CHEMISTRY B
    45. Matsuo, S; Yamaguchi, T; Wakita, H
      Calculations and X-ray absorption near-edge structure of stacking structures of bis(1,2-dione dioximato)nickel(II) complexes

      JOURNAL OF PHYSICAL CHEMISTRY B
    46. Zhuang, F; Tang, JC; He, JP; Wang, L
      Multiple-scattering approach to near-edge X-ray absorption fine structure of CO/NiO(100) and NO/NiO(100)

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    47. Gauss, J; Stanton, JF
      Analytic first and second derivatives for the CCSDT-n (n=1-3) models: a first step towards the efficient calculation of CCSDT properties

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    48. Gauss, J; Werner, HJ
      NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    49. Schmatz, S; Botschwina, P; Stoll, H
      Coupled cluster calculations for the S(N)2 reaction Cl-+CH3Br -> ClCH3+Br-

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    50. Becher, PF; Painter, GS; Sun, EY; Hsueh, CH; Lance, MJ
      The importance of amorphous intergranular films in self-reinforced Si3N4 ceramics

      ACTA MATERIALIA
    51. Orita, M; Tanji, H; Mizuno, M; Adachi, H; Tanaka, I
      Mechanism of electrical conductivity of transparent InGaZnO4

      PHYSICAL REVIEW B
    52. Costales, A; Blanco, MA; Pandey, R; Recio, JM
      Theoretical characterization of the high-pressure phases of PbF2

      PHYSICAL REVIEW B
    53. Ogasawara, K; Ishii, T; Tanaka, I; Adachi, H
      Calculation of multiplet structures of Cr3+ and V3+ in alpha-Al2O3 based on a hybrid method of density-functional theory and the configuration interaction

      PHYSICAL REVIEW B
    54. Donnerberg, H; Birkholz, A
      Ab initio study of oxygen vacancies in BaTiO3

      JOURNAL OF PHYSICS-CONDENSED MATTER
    55. Botschwina, P; Schulz, B; Oswald, R; Stoll, H
      A theoretical investigation of the silicon-carbon chain molecule SiC8

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    56. Meier, PF; Claxton, TA; Husser, P; Plibersek, S; Stoll, EP
      Cluster calculations of hyperfine interactions in superconducting copper compounds

      ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES
    57. Li, H; Roy, ANU; Sahoo, N; Das, TP; Scheuermann, R; Nagamine, K
      First-principles theoretical investigation of neutral vacancy-associated muonium center in silicon

      PHYSICA B
    58. Kozminski, W; Jackowski, K
      Application of adiabatic inversion pulses for elimination of baseline distortions in Fourier transform NMR. A natural abundance O-17 NMR spectrum forgaseous acetone

      MAGNETIC RESONANCE IN CHEMISTRY
    59. Deak, P
      Choosing models for solids

      PHYSICA STATUS SOLIDI B-BASIC RESEARCH
    60. Botschwina, P; Horn, M; Oswald, R; Schmatz, S
      Theoretical investigations of free radicals and negative molecular ions and their calculated photoelectron spectra

      JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
    61. Matsushima, S; Kohiki, S
      Difference of electronic structures between NaInO2 and NaInS2

      CHEMISTRY LETTERS
    62. Demaison, J; Margules, L; Boggs, JE
      The equilibrium N-H bond length

      CHEMICAL PHYSICS
    63. Hall, RJ; Hindle, SA; Burton, NA; Hillier, IH
      Aspects of hybrid QM/MM calculations: The treatment of the QM/MM interfaceregion and geometry optimization with an application to chorismate mutase

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    64. Yoshino, M; Nakatsuka, K; Yukawa, H; Morinaga, M
      Local electronic structures around hydrogen and acceptor ions in perovskite-type oxide, SrZrO3

      SOLID STATE IONICS
    65. Hogreve, H
      Stability properties of C-4(2+)

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    66. Aguado, A; Lopez, JM; Alonso, JA
      Ab initio calculation of the lattice distortions induced by substitutionalAg- and Cu- impurities in alkali halide crystals

      PHYSICAL REVIEW B
    67. Kurita, N; Kobayashi, K
      Density functional MO calculation for stacked DNA base-pairs with backbones

      COMPUTERS & CHEMISTRY
    68. Tang, HR; Wang, WN; Li, ZH; Dal, WL; Fan, KN; Deng, JF
      Chemisorption of iodine on Ag(110): a density-functional theory approach

      SURFACE SCIENCE
    69. Botschwina, P; Merzliak, T; Schulz, B; Heyl, A
      HC3P: results of coupled cluster calculations

      JOURNAL OF MOLECULAR STRUCTURE
    70. McCarthy, MC; Levine, ES; Apponi, AJ; Thaddeus, P
      Experimental structures of the carbon chains HC7N, HC9N, and HC11N by isotopic substitution

      JOURNAL OF MOLECULAR SPECTROSCOPY
    71. Botschwina, P
      Accurate equilibrium structures and equilibrium dipole moments for CH3CNH+and CH3C3NH+

      JOURNAL OF MOLECULAR SPECTROSCOPY
    72. Klintenberg, M; Derenzo, SE; Weber, MJ
      First-principles calculations of hole trapping and transport: Effects on scintillator luminescence

      JOURNAL OF LUMINESCENCE
    73. Maroulis, G
      Static hyperpolarizability of the water dimer and the interaction hyperpolarizability of two water molecules

      JOURNAL OF CHEMICAL PHYSICS
    74. Schwerdtfeger, P; Brown, JR; Laerdahl, JK; Stoll, H
      The accuracy of the pseudopotential approximation. III. A comparison between pseudopotential and all-electron methods for Au and AuH

      JOURNAL OF CHEMICAL PHYSICS
    75. Hernandez, NC; Sanz, JF
      Ab initio group model potentials including electron correlation effects

      JOURNAL OF CHEMICAL PHYSICS
    76. Gauss, J; Stanton, JF
      Equilibrium structure of LiCCH

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    77. Head, JD
      A vibrational analysis with fermi resonances for methoxy adsorption on Cu(111) using ab initio cluster calculations

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    78. Sorensen, TE; England, WB
      Valence states of BeO Feynman's way

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    79. Dorfler, U; Ormsby, DL; Greatrex, R; Kennedy, JD
      Polyhedral azadicarbaborane chemistry. The 'converse' synthesis of a smallfamily of 6,9-(NHR)-bridged-arachno-5,10-dicarbadecaboranes

      INORGANICA CHIMICA ACTA
    80. Coriani, S; Halkier, A; Rizzo, A; Ruud, K
      On the molecular electric quadrupole moment and the electric-field-gradient-induced birefringence of CO2 and CS2

      CHEMICAL PHYSICS LETTERS
    81. Seth, M; Schwerdtfeger, P
      A comparison of relativistic and electron correlation effects for (111)F, (111)H and (111)Li

      CHEMICAL PHYSICS LETTERS
    82. Karadakov, PB; Morokuma, K
      ONIOM as an efficient tool for calculating NMR chemical shielding constants in large molecules

      CHEMICAL PHYSICS LETTERS
    83. Muramatsu, Y; Takenaka, H; Ueno, Y; Gullikson, EM; Perera, RCC
      Chemical bonding state analysis of silicon carbide layers in Mo/SiC/Si multilayer mirrors by soft x-ray emission and absorption spectroscopy

      APPLIED PHYSICS LETTERS
    84. Christe, KO; Wilson, WW; Sheehy, JA; Boatz, JA
      N-5(+): A novel homoleptic polynitrogen ion as a high energy density material

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    85. Fujiwara, Y; Isobe, T; Senna, M; Tanaka, J
      Effects of reduced coordination number for Ca on the electron redistribution during Ca-O-Si bridge bonding from CaO or Ca(OH)(2) and SiO2

      JOURNAL OF PHYSICAL CHEMISTRY A
    86. Voityuk, AA; Zerner, MC; Rosch, N
      Extension of the neglect of diatomic differential overlap method to spectroscopy. NDDO-G parametrization and results for organic molecules

      JOURNAL OF PHYSICAL CHEMISTRY A
    87. Brown, ST; Rienstra-Kiracofe, JC; Schaefer, HF
      A systematic application of density functional theory to some carbon-containing molecules and their anions

      JOURNAL OF PHYSICAL CHEMISTRY A
    88. Kello, V; Sadlej, AJ
      Nuclear quadrupole moments from molecular microwave data: The quadrupole moment of Rb-85 and Rb-87 nuclei and survey of molecular data for alkali-metal nuclei

      PHYSICAL REVIEW A
    89. Yang, H; Sanz, JF; Wang, Y; Whitten, JL
      Adsorption energetics of NO and CO on Pt(111)

      JOURNAL OF CLUSTER SCIENCE
    90. Matsumoto, Y; Morinaga, M; Furui, M
      Modification of electronic states of bcc Cr due to local atomic displacements around interstitial atoms B, C and N

      JOURNAL OF PHYSICS-CONDENSED MATTER
    91. Hofmann, A; Engler, C
      Quantumchemical ab initio investigations of the second step of the electrochemical hydrogen reaction on GaAs(111)A: From a hydrogen chemisorption state to the H-2 molecule

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    92. Dittmar, J; Engler, C; Chasse, T
      Quantumchemical ab initio investigation of the atomic and electronic structure for sulfur chemisorption on InP(001)

      ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
    93. Matumura, T; Yukawa, H; Morinaga, M
      Alloying effects on the electronic structures of VH2 and V2H

      JOURNAL OF ALLOYS AND COMPOUNDS
    94. Witko, M; Hermann, K; Tokarz, R
      Adsorption and reactions at the (0 1 0) V2O5 surface: cluster model studies

      CATALYSIS TODAY
    95. Ogasawara, K; Ishii, T; Tanaka, I; Adachi, H
      Calculation of multiplet structure of ruby using explicit effective Hamiltonian

      MATERIALS TRANSACTIONS JIM
    96. Ishii, T; Ogasawara, K; Tanaka, I; Adachi, H
      Theoretical calculation for multiplet structure of chromium ion pair in ruby

      MATERIALS TRANSACTIONS JIM
    97. Kaneyoshi, T; Kowada, Y; Tanaka, T; Kawai, J; Motoyama, M
      Molecular orbital calculation of graphite K-V X-ray emission spectra

      SPECTROCHIMICA ACTA PART B-ATOMIC SPECTROSCOPY
    98. Vrcek, V; Kronja, O; Siehl, HU
      Predictions of C-13 chemical shifts in carbocations. The use of scaled chemical shifts calculated using GIAO DFT methods

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    99. Patchkovskii, S; Thiel, W
      NMR chemical shifts in MNDO approximation: Parameters and results for H, C, N, and O

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    100. Uda, M; Yamamoto, T; Tatebayashi, T
      Theoretical prediction of S K beta fine structures in PIXE-induced XRF spectra

      NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS


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Documento generato il 12/08/20 alle ore 15:17:30