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    1. Forner, W; Badawi, HM; Al-Saadi, AA; Ali, SA
      Vibrational assignments and derived potential energy distributions for tri- and difluoromethyl ketene by density functional calculations

      JOURNAL OF MOLECULAR MODELING
    2. Stixrude, L
      First principles theory of mantle and core phases

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    3. Tossell, JA
      Calculating the NMR properties of minerals, glasses, and aqueous species

      MOLECULAR MODELING THEORY: APPLICATIONS IN THE GEOSCIENCES
    4. Kajiyama, K; Yoshimune, M; Nakamoto, M; Matsukawa, S; Kojima, S; Akiba, K
      Highly selective one-pot synthesis of spirophosphoranes exhibiting reversed apicophilicity by oxidation of dianions generated from P-H spirophosphorane

      ORGANIC LETTERS
    5. Peeters, A; Van Alsenoy, C; March, NH; Klein, DJ; Van Doren, VE
      Boron B-12 cluster embedded in graphitic fragments

      JOURNAL OF PHYSICAL CHEMISTRY B
    6. Aleman, C
      A computational study of partially modified retro-inverso valine dipeptides: Effect of the side chain on the conformational preferences of malonyl and gem-diamino residues

      JOURNAL OF PHYSICAL CHEMISTRY B
    7. 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
    8. Pichierri, F; Iitaka, T; Ebisuzaki, T; Kawai, M; Bird, DM
      First-principles pseudo-potential study of the Pd(110)-c(2x2)-ethylene adsorption system

      JOURNAL OF PHYSICAL CHEMISTRY B
    9. Sakurai, Y; Yoshimura, D; Ishii, H; Ouchi, Y; Isaka, H; Teramae, H; Matsumoto, N; Hasegawa, S; Ueno, N; Seki, K
      Electronic structure of polycarbosilane studied by UV photoelectron spectroscopy

      JOURNAL OF PHYSICAL CHEMISTRY B
    10. Eckert, J; Barthes, M; Klooster, WT; Albinati, A; Aznar, R; Koetzle, TF
      No evidence for proton transfer along the N-H center dot center dot centerdot O hydrogen bond in N-methylacetamide: Neutron single crystal structureat 250 and 276 K

      JOURNAL OF PHYSICAL CHEMISTRY B
    11. Horvat, SM; Schiesser, CH
      Polysilane and related radical rearrangements: an ab initio study of (1,2)-silyl, germyl and stannyl translocations in radicals derived from trisilanes and related species

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    12. Tahmassebi, D
      Substituent effects on the stability of carbodiimides

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    13. Fleming, I; Hrovat, DA; Borden, WT
      The origin of Felkin-Anh control from an electropositive substituent adjacent to the carbonyl group

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    14. Graton, J; Berthelot, M; Laurence, C
      Hydrogen-bond basicity pK(HB) scale of secondary amines

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    15. Eckert-Maksic, M; Maskill, H; Zrinski, I
      Acidic and basic properties of nitramide, and the catalysed decomposition of nitramide and related compounds: an ab initio theoretical investigation

      JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2
    16. Jalil, MA; Fujinami, S; Nishikawa, H
      Synthesis and characterization of neutral and cationic organopalladium complexes containing an imidazolylphosphine P,N-ligand and their carbonylationreactions

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    17. Cremer, D; Wu, AA; Kraka, E
      The mechanism of the reaction FH+H2C=CH2 -> H3C-CFH2. Investigation of hidden intermediates with the unified reaction valley approach

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    18. Olleta, AC; Lane, SI
      Ab initio studies of the gas-phase thermodynamic properties and bond dissociation energies for haloethanes and halomethyl radicals

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

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    20. Rostkowska, H; Nowak, MJ; Lapinski, L; Adamowicz, L
      IR spectral and theoretical characterization of intramolecular hydrogen bonds closing five-membered rings

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    21. Melandri, S; Maris, A; Favero, PG; Caminati, W
      Intramolecular hydrogen bonds and conformational properties of benzylamine

      CHEMPHYSCHEM
    22. Chevreau, H; Gardebien, F; Dezarnaud-Dandine, C; Sevin, A
      On the potential catalytic role of electron capture in gas-phase condensation reactions: A theoretical exploratory study of the CH2O2 and CH3ON systems

      CHEMPHYSCHEM
    23. Fleischer, H
      Molecular "floppyness" and the Lewis acidity of silanes: A density functional theory study

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    24. Washington, Y; Houk, KN
      CH center dot center dot center dot O hydrogen bonding influences pi-facial stereoselective epoxidations

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    25. Engels, B; Valentim, ARS; Peyerimhoff, SD
      About the chemistry of phosphorus suboxides

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    26. Kaupp, M
      "Non-VSEPR" structures and bonding in d(0) systems

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    27. Nicoll, RM; Hindle, SA; MacKenzie, G; Hillier, IH; Burton, NA
      Quantum mechanical/molecular mechanical methods and the study of kinetic isotope effects: modelling the covalent junction region and application to the enzyme xylose isomerase

      THEORETICAL CHEMISTRY ACCOUNTS
    28. Mandelbaum, D; Alikhani, ME
      Theoretical study of group 11 metal-silonyl complexes: M-SiO and M-(SiO)(2) (M = Cu, Ag, or Au)

      THEORETICAL CHEMISTRY ACCOUNTS
    29. Ponec, R; Roithova, J
      Domain-averaged Fermi holes - a new means of visualization of chemical bonds. Bonding in hypervalent molecules

      THEORETICAL CHEMISTRY ACCOUNTS
    30. 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
    31. Traeger, JC
      Heats of formation for the propen-1-ol and propen-2-ol cations by photoionization mass spectrometry

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    32. Hudson, CE; McAdoo, DJ
      Beta cleavages of distonic ions, alpha cleavages of enol ions, isomerizations of distonic and enol ions and corresponding reactions of free radicals

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    33. Lopes, KC; Pereira, FS; Ramos, MN; de Araujo, RCMU
      An ab-initio study of the C3H6-HX, C2H4-HX and C2H2-HX hydrogen-bonded complexes with X=F or CI

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    34. 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
    35. Naumov, P; Ng, SW
      Experimental and theoretical vibrational study of bis(N,N-dimethylthiocarbamoylthio)acetic acid

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    36. Stepanenko, T; Lapinski, L; Nowak, MJ; Kwiatkowski, JS; Leszczynski, J
      Tautomerism and infrared spectra of 2-thiopurine: an experimental matrix isolation and theoretical ab initio and density functional theory study

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    37. Hansenne, C; Jousse, F; Leherte, L; Vercauteren, DP
      Dynamics of benzene in zeolite KL

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    38. Senosiain, JP; Han, JH; Musgrave, CB; Golden, DM
      Use of quantum methods for a consistent approach to combustion modelling: Hydrocarbon bond dissociation energies

      FARADAY DISCUSSIONS
    39. Zils, R; Inomata, S; Imamura, T; Miyoshi, A; Washida, N
      Determination of the equilibrium constant and thermodynamic parameters forthe reaction of pentadienyl radicals with O-2

      JOURNAL OF PHYSICAL CHEMISTRY A
    40. Shishkov, IF; Shlykov, S; Rousseau, B; Peng, ZH; Van Alsenoy, C; Geise, HJ; Kataeva, ON; Herrebout, WA; Van der Veken, B
      Gas-phase conformations of 3-buten-2-ol from density-functional theoretical results together with electron-diffraction and vibrational spectroscopic data

      JOURNAL OF PHYSICAL CHEMISTRY A
    41. Lau, JKC; Li, WK; Chiu, SW
      A Gaussian-2 and Gaussian-3 study of alkoxide anion decompositions. 2. Alkane eliminations of (CH3)(2)(C2H5)CO- and (i-Pr)(C2H5)(2)CO-

      JOURNAL OF PHYSICAL CHEMISTRY A
    42. Li, ZH; Fan, KN; Wong, MW
      Stereochemistry of radical halogenation reactions. An ab initio molecular orbital study

      JOURNAL OF PHYSICAL CHEMISTRY A
    43. Bolvin, H; Wahlgren, U; Gropen, O; Marsden, C
      Ab initio study of the two iso-electronic molecules NpO4- and UO42-

      JOURNAL OF PHYSICAL CHEMISTRY A
    44. Scheiner, S; Grabowski, SJ; Kar, T
      Influence of hybridization and substitution on the properties of the CH center dot center dot center dot O hydrogen bond

      JOURNAL OF PHYSICAL CHEMISTRY A
    45. Guthrie, JP
      Heats of formation from DFT calculations: An examination of several parameterizations

      JOURNAL OF PHYSICAL CHEMISTRY A
    46. Bultinck, P; Van Alsenoy, C; Goeminne, A
      Theoretical conformational analysis of 1,3-dimethoxypropane and 14-crown-4: Importance of stabilizing intramolecular interactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    47. Tang, BY; Chen, MD; Han, KL; Zhang, JZH
      Time-dependent quantum dynamics study of the C plus CH reaction on the 2A ' surface

      JOURNAL OF PHYSICAL CHEMISTRY A
    48. Tammiku, J; Burk, P; Tuulmets, A
      1,10-phenanthroline and its complexes with magnesium compounds. Disproportionation equilibria

      JOURNAL OF PHYSICAL CHEMISTRY A
    49. Ceulemans, A; Titeca, BC; Chibotaru, LF; Vos, I; Fowler, PW
      Complete bond force fields for trivalent and deltahedral cages: Group theory and applications to cubane, closo-dodecaborane, and buckminsterfullerene

      JOURNAL OF PHYSICAL CHEMISTRY A
    50. Lei, J; Teslja, A; Nizamov, B; Dagdigian, PJ
      Free-jet electronic spectroscopy of the PO2 radical

      JOURNAL OF PHYSICAL CHEMISTRY A
    51. Pophristic, V; Goodman, L; Wu, CT
      Disilane internal rotation

      JOURNAL OF PHYSICAL CHEMISTRY A
    52. Re, S; Morokuma, K
      ONIOM study of chemical reactions in microsolvation clusters: (H2O)(n)CH3Cl+OH-(H2O)(m) (n+m = 1 and 2)

      JOURNAL OF PHYSICAL CHEMISTRY A
    53. van der Veken, BJ; Herrebout, WA
      Conformational characteristics of methyl nitrite: A cryospectroscopic study

      JOURNAL OF PHYSICAL CHEMISTRY A
    54. Kryachko, ES; Zeegers-Huyskens, T
      Theoretical study of the CH center dot center dot center dot O interactionin fluoromethanes center dot H2O and chloromethanes center dot H2O complexes

      JOURNAL OF PHYSICAL CHEMISTRY A
    55. Engelhardt, C; Keske, JC; Rees, FS; Self-Medlin, YB; Yoo, HS; Pate, BH
      Very slow intramolecular vibrational energy redistribution (IVR) for molecules in planar conformations

      JOURNAL OF PHYSICAL CHEMISTRY A
    56. Gomez, H; Taylor, TR; Neumark, DM
      Anion photoelectron spectroscopy of aluminum phosphide clusters

      JOURNAL OF PHYSICAL CHEMISTRY A
    57. Balabanov, NB; Boggs, JE
      Lowest singlet and triplet states of copper, silver, and gold trihydrides:an ab initio study

      JOURNAL OF PHYSICAL CHEMISTRY A
    58. Michalak, A; Ziegler, T
      First-principle molecular dynamic simulations along the intrinsic reactionpaths

      JOURNAL OF PHYSICAL CHEMISTRY A
    59. Mains, GJ; Nantsis, EA; Carper, WR
      Ab initio bonding, molecular structure, and quadrupole coupling constants of aluminum chlorides

      JOURNAL OF PHYSICAL CHEMISTRY A
    60. 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
    61. Lankau, T; Cooper, IL
      (H2O)(6) on a virtual metal surface: Testing the surface ice rules

      JOURNAL OF PHYSICAL CHEMISTRY A
    62. Fau, S; Bartlett, RJ
      Possible products of the end-on addition of N-3(-) to N-5(+) and their stability

      JOURNAL OF PHYSICAL CHEMISTRY A
    63. Lorquet, JC; Lorquet, AJ
      Unimolecular reaction dynamics from kinetic energy release distributions. 8. Protonated fluorobenzene and structure of the phenyl ion

      JOURNAL OF PHYSICAL CHEMISTRY A
    64. Magnusson, E
      Acute-angled attachment of cations in main group ion-molecule adducts

      JOURNAL OF PHYSICAL CHEMISTRY A
    65. Ihee, H; Kua, J; Goddard, WA; Zewail, AH
      CF2XCF2X and CF2XCF2 center dot radicals (X = Cl, Br, I): Ab initio and DFT studies and comparison with experiments

      JOURNAL OF PHYSICAL CHEMISTRY A
    66. Dutta, A; Chattopadhyaya, S; Das, KK
      Ab initio based configuration interaction study of the electronic spectrumof GeS

      JOURNAL OF PHYSICAL CHEMISTRY A
    67. 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
    68. Karmacharya, R; Antoniou, D; Schwartz, SD
      Nonequilibrium solvation and the quantum Kramers problem: Proton transfer in aqueous glycine

      JOURNAL OF PHYSICAL CHEMISTRY A
    69. Sekusak, S; Sabljic, A
      Direct dynamic studies on tropospheric reactivity of fluorinated ethanes: Scope and limitations of the general reaction parameter method

      JOURNAL OF PHYSICAL CHEMISTRY A
    70. Li, QS; Wang, LJ
      Theoretical studies on the potential energy surfaces of N-8 clusters

      JOURNAL OF PHYSICAL CHEMISTRY A
    71. Mavri, J; Grdadolnik, J
      Proton potential in acetylacetone

      JOURNAL OF PHYSICAL CHEMISTRY A
    72. DeTar, DF
      Thermochemical values of oxygen-containing compounds from ab initio calculations: 2. High accuracy enthalpies of formation of alcohols and ethers

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    74. Magnier, S; Aubert-Frecon, R
      Model potential calculations for the ground and various excited states of LiNa+

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

      JOURNAL OF PHYSICAL CHEMISTRY A
    76. Aksenov, VL; Kuzmin, AY; Purans, J; Tyutyunnikov, SI
      EXAFS spectroscopy at synchrotron-radiation beams

      PHYSICS OF PARTICLES AND NUCLEI
    77. Baruah, T; Kanhere, DG; Zope, RR
      Topological study of charge densities of impurity doped small Li clusters - art. no. 063202

      PHYSICAL REVIEW A
    78. Spiridonov, VP; Vogt, N; Vogt, J
      Determination of molecular structure in terms of potential energy functions from gas-phase electron diffraction supplemented by other experimental and computational data

      STRUCTURAL CHEMISTRY
    79. Cao, PL; Zhao, W; Li, BX; Song, B; Zhou, XY
      A full-potential linear-muffin-tin-orbital molecular-dynamics study of B-7, B-10 and B-13 clusters

      JOURNAL OF PHYSICS-CONDENSED MATTER
    80. Song, KS; Fu, CR
      Relaxation of excitons in ionic halides: a molecular dynamics study

      JOURNAL OF PHYSICS-CONDENSED MATTER
    81. 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
    82. Seth, M; Dyall, KG; Shepard, R; Wagner, A
      The calculation of f-f spectra of lanthanide and actinide ions by the MCDF-CI method

      JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
    83. Cao, ZX; Zhang, QN; Peyerimhoff, SD
      Theoretical characterization of photoisomerization channels of dimethylpyridines on the singlet and triplet potential energy surfaces

      CHEMISTRY-A EUROPEAN JOURNAL
    84. King, RA; Luthi, HP; Schaefer, HF; Glarner, F; Burger, U
      The photohydration of N-alkylypyridinium salts: Theory and experiment

      CHEMISTRY-A EUROPEAN JOURNAL
    85. Pliego, JR; Riveros, JM
      The gas-phase reaction between hydroxide ion and methyl formate: A theoretical analysis of the energy surface and product distribution

      CHEMISTRY-A EUROPEAN JOURNAL
    86. Zhang, HY; Sun, YM; Chen, DZ
      O-H bond dissociation energies of phenolic compounds are determined by field/inductive effect or resonance effect? A DFT study and its implication

      QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS
    87. Steininger, B; Pavone, P; Strauch, D
      Theoretical investigation of the lattice dynamics of GaAlSb superlattices

      COMPUTATIONAL MATERIALS SCIENCE
    88. Stepanenko, T; Lapinski, L; Nowak, MJ; Adamowicz, L
      Infrared spectra of syn and anti isomers of benzaldoxime and pyridine-4-aldoxime: an experimental matrix isolation and theoretical density functionaltheory study

      VIBRATIONAL SPECTROSCOPY
    89. Chernia, Z; Livneh, T; Pri-Bar, I; Koresh, JE
      Mode assignment for linear phenyl acetylene sequence: phenylacetylene, di-phenylacetylene and 1,4-di(phenylethynyl)benzene

      VIBRATIONAL SPECTROSCOPY
    90. Nashed, YE; Guirgis, GA; Durig, JR
      Spectra and structure of silicon containing compounds - XXIX. Conformational studies of methyl vinyl difluorosilane from temperature dependent FT-IR spectra of xenon and krypton solutions

      VIBRATIONAL SPECTROSCOPY
    91. Toraya, H
      Crystal structure analysis using high-resolution synchrotron radiation powder diffraction data

      JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
    92. Ishii, M
      Capacitance XAFS method: X-ray absorption spectroscopy of low-dimensional structures

      JOURNAL OF SYNCHROTRON RADIATION
    93. Moriga, T; Fukushima, A; Tominari, Y; Hosokawa, S; Nakabayashi, I; Tominaga, K
      Crystallization process of transparent conductive oxides ZnkIn2Ok+3

      JOURNAL OF SYNCHROTRON RADIATION
    94. Ganguly, B; Fuchs, B
      Probing the influence of stereoelectronic effects on lithium affinity in 1,3-and 1,4-dioxa systems

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    95. Civcir, PU
      AM1 and PM3 studies of some thio analogues of pyrimidine bases in the gas and aqueous phases

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    96. Schmitz, LR; Chen, KH; Labanowski, J; Allinger, NL
      Heats of formation of organic molecules calculated by density functional theory. III - Amines

      JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
    97. Barone, V; Peralta, JE; Contreras, RH; Sosnin, AV; Krivdin, LB
      Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: Part 1. The lone pair orientation effect of an alpha-nitrogen atom on (1)J(C,C) couplings

      MAGNETIC RESONANCE IN CHEMISTRY
    98. Herzler, J; Manion, JA; Tsang, W
      1,2-pentadiene decomposition

      INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
    99. Fonseca, TL; Castro, MA; Cunha, C; Amaral, OAV
      Ab initio polarizabilities calculations of singly charged polyacetylene oligomers

      SYNTHETIC METALS
    100. Wong, KS; Law, CWY; Sun, T; Monkman, AP; Vaschetto, ME; Hartwell, LJ; Horsburgh, LE; Burrows, HD; Miguel, MD
      Triplet state dynamics in poly(2,5-pyridine diyl)

      SYNTHETIC METALS


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Documento generato il 17/01/21 alle ore 00:05:15