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La ricerca find articoli where soggetti phrase all words 'POTENTIAL FUNCTION' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 473 riferimenti
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    1. Sierka, M; Sauer, J
      Proton mobility in chabazite, faujasite, and ZSM-5 zeolite catalysts, comparison based on ab initio calculations

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. Nachtigall, P; Davidova, M; Nachtigallova, D
      Computational study of extraframework Cu+ sites in ferrierite: Structure, coordination, and photoluminescence spectra

      JOURNAL OF PHYSICAL CHEMISTRY B
    3. Treesukol, P; Limtrakul, J; Truong, TN
      Adsorption of nitrogen monoxide and carbon monoxide on copper-exchanged ZSM-5: A cluster and embedded cluster study

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Badawi, HM; Forner, W
      Potential energy distributions and potential scans for the internal rotation of two rotors in 3,3-dichloro and 3,3,3-trichloropropanals

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    5. Lucey, D; Hadjiiski, L; Hopke, PK; Scudlark, JR; Church, T
      Identification of sources of pollutants in precipitation measured at the mid-Atlantic US coast using potential source contribution function (PSCF)

      ATMOSPHERIC ENVIRONMENT
    6. Ozaki, K; Fukutani, S; Honda, K
      Effect of interatomic potential on melting point and thermal expansion of a transition metal

      JSME INTERNATIONAL JOURNAL SERIES A-SOLID MECHANICS AND MATERIAL ENGINEERING
    7. Marx, R; Ibberson, RM
      Powder diffraction study on solid ozone

      SOLID STATE SCIENCES
    8. Khaliullin, RZ; Bell, AT; Kazansky, VB
      An experimental and density functional theory study of the interactions ofCH4 with H-ZSM-5

      JOURNAL OF PHYSICAL CHEMISTRY A
    9. Saltiel, J; Sears, DF; Turek, AM
      UV spectrum of the high energy conformer of 1,3-butadiene in the gas phase

      JOURNAL OF PHYSICAL CHEMISTRY A
    10. Yague, JI; Mohammed, AM; Loeffler, H; Rode, BM
      Classical and mixed quantum mechanical/molecular mechanical simulation of hydrated manganous ion

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. Shevkunov, SV
      Scattering of centimeter radiowaves in a gas ionized by radioactive radiation: Cluster plasma formation

      JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS
    12. Shevkunov, SV
      Melting of water molecule clusters in a strong electric field under the conditions modeling Arctic stratosphere

      COLLOID JOURNAL
    13. Zhang, SL; Fasse, ED
      A finite-element-based method to determine the spatial stiffness properties of a notch hinge

      JOURNAL OF MECHANICAL DESIGN
    14. Guirgis, GA; Pan, CH; Shen, SY; Durig, JR
      Conformational stability of chloromethyl silyl chloride from temperature-dependent FT-IR spectra of krypton solutions

      STRUCTURAL CHEMISTRY
    15. Li, Q; Liu, XY; Wang, R; Zhu, ZH; Fu, YB; Wang, XL
      Study of analytic potential energy function and stability for PuOn+ with density functional theory

      CHINESE PHYSICS
    16. Meng, DQ; Jiang, G; Liu, XY; Luo, DL; Zhang, WX; Zhu, ZH
      Structures and potential energy functions of Pu-3 molecule

      ACTA PHYSICA SINICA
    17. Luo, DL; Sun, Y; Liu, XY; Jiang, G; Meng, DQ; Zhu, ZH
      Structure and potential energy function investigation on UH and UH2 molecules

      ACTA PHYSICA SINICA
    18. Numahara, T; Tanemura, M; Nakagawa, T; Takaiwa, T
      Spatial data analysis by epidermal Langerhans cells reveals an elegant system

      JOURNAL OF DERMATOLOGICAL SCIENCE
    19. Asato, M; Mizuno, T; Hoshino, T; Masuda-Jindo, K; Kawakami, K
      First-principles calculations for point-defect energies in metals and phase diagrams of binary alloys

      MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
    20. Wang, L; Bian, XF; Zhang, JX
      Rapid solidification and crystal growth of Au3Ag alloy by MD simulation

      MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
    21. Li, Q; Wang, HY; Jiang, G; Zhu, ZH
      Potential energy function and stability of PuX2+ (X = O, H, N, C)

      ACTA CHIMICA SINICA
    22. Durig, JR; Drew, BR; Guirgis, GA
      Raman and infrared spectra, conformational stability from temperature-dependent Fourier transform infrared spectra of xenon solutions, ab initio calculations and vibrational assignment of 4-chlorobut-1-yne

      JOURNAL OF RAMAN SPECTROSCOPY
    23. Boca, M; Chirila, C; Stroe, M; Florescu, V
      Resonances and antibound states for the dressed one-dimensional delta-function potential

      PHYSICS LETTERS A
    24. Wang, BX
      Bessel (Riesz) potentials on Banach function spaces and their applicationsII, on existence of solutions for a class of nonlinear evolution equations

      NONLINEAR ANALYSIS-THEORY METHODS & APPLICATIONS
    25. Hoshino, T; Asato, M; Mizuno, T
      Accuracy of atomic-sphere approximation in electronic-structure calculations for transition-metal systems

      JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
    26. Mizuno, T; Asato, M; Hoshino, T; Kawakami, K
      First-principles calculations for vacancy formation energies in Ni and Fe:non-local effect beyond the LSDA and magnetism

      JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
    27. Makarov, VI
      Magnetic field effect on the H2CS fluorescence from the first excited singlet state A(1)A(2)

      CHEMICAL PHYSICS
    28. Smith, D
      The tunneling frequencies of NH4+ and NH3D+ in (NH4)(2)PdCl6

      CHEMICAL PHYSICS
    29. Law, CK; Tsay, J
      On the well-posedness of the inverse nodal problem

      INVERSE PROBLEMS
    30. Naik, SD
      A note on stability of motion of a projectile

      SADHANA-ACADEMY PROCEEDINGS IN ENGINEERING SCIENCES
    31. Klopper, W; Samson, CCM; Tarczay, G; Csaszar, AG
      Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    32. Suzuki, A; Kinoshita, T; Takeuchi, K; Wakisaka, A; Yoshizawa, K
      Theoretical study on the structure and stability of the clusters of tropylium ion solvated by methanol molecules

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    33. Wang, R; Zhu, ZH; Yang, CL
      Study on the analytical potential energy function for C-2, C-2(+) and C-2(-)

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    34. Badawi, HM; Forner, W
      Theoretical calculation of potential energy distributions and potential functions for the two rotors internal rotation in 2,2,3,3,3-pentafluoropropanal

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    35. Bofill, P; Zibulevsky, M
      Underdetermined blind source separation using sparse representations

      SIGNAL PROCESSING
    36. Dorofeeva, O; Novikov, VP; Neumann, DB
      NIST-JANAF thermochemical tables. I. Ten organic molecules related to atmospheric chemistry

      JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA
    37. Bernheim, M
      Energy threshold and ion yield for H- ions ejected from Si(111): H(1 x 1) during low energy electron collisions: study of ESD process in relation with atom manipulation in STM

      SURFACE SCIENCE
    38. Ueda, K; Ishikawa, K; Ogai, K
      Time-resolved electron stimulated desorption microscope for two-dimensional hydrogen chemical states analysis

      SURFACE SCIENCE
    39. Benesch, C; Merz, H; Zacharias, H
      Angle-resolved inverse photoemission of the (2 x 1)-reconstructed 3C-SiC(001) surface

      SURFACE SCIENCE
    40. Hata, K; Takakura, A; Saito, Y
      Field emission microscopy of adsorption and desorption of residual gas molecules on a carbon nanotube tip

      SURFACE SCIENCE
    41. van der Heide, PAW
      Surface core level shifts in photo-electron spectra from the Ca, Sr and Batitanates

      SURFACE SCIENCE
    42. Kolesnychenko, OY; de Kort, R; van Kempen, H
      Atomically flat ultra-clean Cr(001) surfaces produced by cleavage of a single crystal: scanning tunneling microscopy and spectroscopy study

      SURFACE SCIENCE
    43. Savio, L; Vattuone, L; Rocca, M; De Renzi, V; Gardonio, S; Mariani, C; del Pennino, U; Cipriani, G; Dal Corso, A; Baroni, S
      Substrate reconstruction and electronic surface states: Ag(001)

      SURFACE SCIENCE
    44. Calmels, L; Crampin, S; Inglesfield, JE; Rasing, T
      Surface states and second harmonic generation at the (110) nickel surface from a first-principles calculation

      SURFACE SCIENCE
    45. Nakamura, J; Kobayashi, N; Watanabe, S; Aono, M
      Structural stability and electronic states of gold nanowires

      SURFACE SCIENCE
    46. Miwa, RH; Srivastava, GP
      Sb-covered GaAs(111)B-(3x8) surface: a theoretical study

      SURFACE SCIENCE
    47. Priebe, A; Fahsold, G; Pucci, A
      Surface enhanced infrared absorption of CO on smooth iron ultrathin films

      SURFACE SCIENCE
    48. de Kort, R; Kets, W; van Kempen, H
      A low-temperature scanning tunneling microscopy study on the Sn- and Zn-doped InP(110) surfaces

      SURFACE SCIENCE
    49. Dutemeyer, T; Johansson, LSO; Quitmann, C; Reihl, B
      Imaging of the electronic states on the Si(111)1 x 1-As surface using a display-type photoelectron analyzer

      SURFACE SCIENCE
    50. Kucharczyk, R; Steslicka, M; Djafari-Rouhani, B
      Surface states in double-well superlattices: symmetric vs asymmetric interwell coupling

      SURFACE SCIENCE
    51. Mascaraque, A; de la Garza, LM; Michel, EG
      Electronic structure and reactivity of the Co/MoS2(0001) interface

      SURFACE SCIENCE
    52. Barranco, A; Yubero, F; Mejias, JA; Espinos, JP; Gonzalez-Elipe, AR
      Electronic interactions at SiO2/M ' O-x (M ': Al, Ti) oxide interfaces

      SURFACE SCIENCE
    53. Hirschl, R; Jeanvoine, Y; Kresse, G; Hafner, J
      Stability, electronic properties and chemical reactivity of palladium-vanadium(111) surface alloys

      SURFACE SCIENCE
    54. Kowalski, BJ; Plucinski, L; Kopalko, K; Iwanowski, RJ; Orlowski, BA; Johnson, RL; Grzegory, I; Porowski, S
      Photoemission studies on GaN(0 0 0 (1)over-bar) surfaces

      SURFACE SCIENCE
    55. Molodtsov, SL; Schneider, W; Preobrajenski, AB; Boysen, J; Richter, M; Chasse, T; Laubschat, C
      Electronic structure and surface reconstruction of DyNi films grown on W(110)

      SURFACE SCIENCE
    56. Ortega, JE; Mugarza, A; Narmann, A; Rubio, A; Speller, S; Bachmann, AR; Lobo, J; Michel, EG; Himpsel, FJ
      Transition from terrace to step modulation in the surface state wave function at vicinal Cu(111)

      SURFACE SCIENCE
    57. Hansen, WN; Hansen, GJ
      Standard reference surfaces for work function measurements in air

      SURFACE SCIENCE
    58. Roques, J; Lacaze-Dufaure, C; Mijoule, C
      Comparison between some properties of small clusters and the (111) surfaceof palladium: a density-functional approach

      SURFACE SCIENCE
    59. Widstrand, SM; Johansson, LSO; Magnusson, KO; Larsson, MI; Yeom, HW; Hara, S; Yoshida, S
      Angle-resolved photoemission study of the hydrogenated 3C-SiC(001)-2 x 1-Hsurface

      SURFACE SCIENCE
    60. Durakiewicz, T; Arko, AJ; Joyce, JJ; Moore, DP; Halas, S
      Thermal work function shifts for polycrystalline metal surfaces

      SURFACE SCIENCE
    61. Kliewer, J; Berndt, R
      Low temperature scanning tunneling microscopy of Na on Cu(111)

      SURFACE SCIENCE
    62. Yang, JS; Wang, XS; Zhai, GJ; Cue, N; Wang, X
      An atomic structural model of (2 root 3 x 2 root 3)-R30 degrees reconstruction proposed for 3C-SiC(111) crystallized islands on Si(111) by C-60 precursor

      SURFACE SCIENCE
    63. Badawi, HM; Forner, W
      Potential function scans and potential energy distributions for 3-chloro and 3-fluoropropanals

      JOURNAL OF MOLECULAR STRUCTURE
    64. Cha, JN; Cheong, BS; Cho, HG
      An infrared study of CD3CN in isopropanol, dimethyl formamide, and dimethyl sulfoxide

      JOURNAL OF MOLECULAR STRUCTURE
    65. Johansen, TH; Muren, S; Hagen, K
      Hexachloroacetone (Cl3C-C(=O)-CCl3): conformational structure, and the matter of C-2 equilibrium symmetry, reinvestigated by gas-phase electron diffraction and ab initio molecular orbital calculations

      JOURNAL OF MOLECULAR STRUCTURE
    66. Durig, JR; Xiao, J
      Conformational stability of (chloromethyl) phosphonothioic difluoride fromtemperature-dependent infrared spectra of rare gas solutions and r(0) structural parameters

      JOURNAL OF MOLECULAR STRUCTURE
    67. Dakkouri, M; Grosser, M
      Structural and conformational analysis of 1-monofluorosilacyclobutane and 1-monochlorosilacyclobutane. A gas-phase electron diffraction and ab initioinvestigation

      JOURNAL OF MOLECULAR STRUCTURE
    68. Hochlaf, M
      Accurate rovibrational spectroscopic properties of cyanogen and its isotopomers

      JOURNAL OF MOLECULAR SPECTROSCOPY
    69. Brinkmann, NR; Wesolowski, SS; Schaefer, HF
      Coupled-cluster characterization of the ground and excited states of the CH2N and CH2P radicals

      JOURNAL OF CHEMICAL PHYSICS
    70. Lopez, JC; Blanco, S; Lesarri, A; Alonso, JL
      Internal dynamics in azetidine: A microwave and ab initio study

      JOURNAL OF CHEMICAL PHYSICS
    71. Sun, LP; Claire, PD; Meroueh, O; Hase, WL
      Dynamics of Ar+CH4/Ni{111} collision-induced desorption

      JOURNAL OF CHEMICAL PHYSICS
    72. Mentrasti, L
      Bending of large curvature beams. II. Displacement method approach

      INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
    73. Neto, JDD; Zerner, MC
      New parametrization scheme for the resonance integrals (H-mu nu) within the INDO/1 approximation. Main group elements

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    74. Griffith, WP
      Ozonolysis in coordination chemistry and catalysis: recent advances

      COORDINATION CHEMISTRY REVIEWS
    75. Rajamaki, T; Miani, A; Pesonen, J; Halonen, L
      Bidimensional vibrational Hamiltonian for asymmetric ammonia-like pyramidal molecules: application to the calculation of the inversion spectrum of NH2D and NHD2

      CHEMICAL PHYSICS LETTERS
    76. Molski, M
      Dipole moment of (ArH+X1)Sigma(+) from analysis of pure rotational and vibration-rotational spectra

      CHEMICAL PHYSICS LETTERS
    77. Deleuze, MS; Pang, WN; Salam, A; Shang, RC
      Probing molecular conformations with electron momentum spectroscopy: The case of n-butane

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    78. Vos, AM; Rozanska, X; Schoonheydt, RA; van Santen, RA; Hutschka, F; Hafner, J
      A theoretical study of the alkylation reaction of toluene with methanol catalyzed by acidic mordenite

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    79. Sudholt, W; Staib, A; Sobolewski, AL; Domcke, W
      Molecular-dynamics simulations of solvent effects in the intramolecular charge transfer of 4-(N,N-dimethylamino)benzonitrile

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    80. Ricchiardi, G; de Man, A; Sauer, J
      The effect of hydration on structure and location of Ti-sites in Ti-silicalite catalysts. A computational study

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    81. Draznieks, CM; Newsam, JM; Gorman, AM; Freeman, CM; Ferey, G
      De novo prediction of inorganic structures developed through automated assembly of secondary building units (AASBU method)

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    82. Surkus, A
      Reduction of spectra to parameters of an effective Hamiltonian containing the generalized potential energy function: ground state of ArH+

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    83. Durig, JR; Robb, JB; Xiao, JP; Gounev, TK
      Conformational stability of CH3CH2PH2BH3 from temperature dependent FT-IR spectra of xenon solutions and r(0) structural parameters

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    84. Bolvig, S; Hansen, PE
      Isotope effects on chemical shifts as an analytical tool in structural studies of intramolecular hydrogen bonded compounds

      CURRENT ORGANIC CHEMISTRY
    85. Durig, JR; Yu, ZH; Guirgis, GA
      Raman and infrared spectra, conformational stability, barriers to internalrotation, normal coordinate analysis, vibrational assignment, and ab initio calculations of 3,3-difluoropropene

      JOURNAL OF PHYSICAL CHEMISTRY A
    86. Ohkubo, YZ; Crippen, GM
      Potential energy function for continuous state models of globular proteins

      JOURNAL OF COMPUTATIONAL BIOLOGY
    87. Ge, SS; Cui, YJ
      New potential functions for mobile robot path planning

      IEEE TRANSACTIONS ON ROBOTICS AND AUTOMATION
    88. Liu, XY; Li, Q; Jiang, G; Zhu, ZH; Chen, HD; Jin, XX; Tang, YJ
      The mechanism of microwave excitation in ArS2 system

      ACTA PHYSICA SINICA
    89. Haynes, PD; Payne, MC
      An ab initio linear-scaling scheme

      MOLECULAR SIMULATION
    90. Takami, S; Yajima, K; Suzuki, K; Endou, A; Kubo, M; Miyamoto, A
      Interaction between SiO2 surface and Au clusters studied by computational chemistry

      KAGAKU KOGAKU RONBUNSHU
    91. Matsuba, I
      Parameter renormalization group approach to noisy one-dimensional maps

      PHYSICS LETTERS A
    92. Richardi, J; Fries, PH; Soetens, JC
      A generalized self-consistent mean-field theory for fluids of molecules with distributed polarizabilities: Comparisons with computer simulations

      JOURNAL OF MOLECULAR LIQUIDS
    93. Quinones, E; Ishikawa, Y; Leszczynski, J
      Conformational properties of dimethylaminobenzonitrile in gas phase and polar solvents: ab initio HF/6-31G(d,p) and MP2/6-31G(d,p) investigations

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    94. Zhou, ZY; Du, DM; Xing, YM; Khan, SUM
      Calculation of the energy of activation in the electron transfer reaction not involving the bond rupture at the electrode

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    95. Cho, HG; Cheong, BS
      A theoretical investigation of the structure and vibrational frequencies of CH3CN-BF3 and CH3CN-BCl3

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    96. Gunes, B; Erkoc, S
      Melting and fragmentation of nickel nanoparticles: Molecular-dynamics simulations

      INTERNATIONAL JOURNAL OF MODERN PHYSICS C
    97. Katircioglu, S; Salman, SA; Erkoc, S
      Molecular-dynamics simulation of stepped Si(100) surface

      INTERNATIONAL JOURNAL OF MODERN PHYSICS C
    98. Erkoc, S; Gunes, B; Gunes, P
      Molecular-dynamics simulations of nickel clusters

      INTERNATIONAL JOURNAL OF MODERN PHYSICS C
    99. Vayenas, CG; Tsiplakides, D
      On the work function of the gas-exposed electrode surfaces in solid state electrolyte cells

      SURFACE SCIENCE
    100. Seine, G; Coratger, R; Carladous, A; Ajustron, F; Pechou, R; Beauvillain, J
      Imaging using tip-surface distance variations vs. voltage in scanning tunneling microscopy

      SURFACE SCIENCE


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Documento generato il 30/10/20 alle ore 06:33:00