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    1. Shalabi, AS; Eid, KM
      F-2-defect-based model for latent image formation and interactions of O, O- and O2- adsorbates at AgCl and AgBr (001) surfaces: DFT calculations

      JOURNAL OF MOLECULAR MODELING
    2. Krauss, M; Gilson, HSR; Gresh, N
      Structure of the first-shell active site in metallolactamase: Effect of water ligands

      JOURNAL OF PHYSICAL CHEMISTRY B
    3. Worthington, SE; Roitberg, AE; Krauss, M
      An MD/QM study of the chorismate mutase-catalyzed Claisen rearrangement reaction

      JOURNAL OF PHYSICAL CHEMISTRY B
    4. Worthington, SE; Krauss, M
      The Claisen rearrangement of an unusual substrate in chorismate mutase

      JOURNAL OF PHYSICAL CHEMISTRY B
    5. Hinchley, SL; Smart, BA; Morrison, C; Robertson, HE; Rankin, DWH; Coxall, RA; Parsons, S; Zink, R; Siegl, H; Hassler, K; Mawhorter, R
      Molecular, structure of (BuCl2SiSiCl2But)-Cl-t in the gas phase by electron diffraction and ab initio calculations. Molecular structures of the compounds (BuX2SiSiX2But)-X-t (X = Cl, Br or I) by vibrational spectroscopy, X-ray crystallography and ab initio calculations

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    6. Reis, H; Raptis, SG; Papadopoulos, MG
      Comparison of the non-linear optical properties of a dimethylaminostilbenederivative containing a molybdenum mononitrosyl redox centre and of p,p '-dimethylaminonitrostilbene, calculated by ab-initio methods

      PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    7. Pettinari, C; Marchetti, F; Cingolani, A; Gindulyte, A; Massa, L; Rossi, M; Caruso, F
      syn-anti Conversion in octahedral bis(beta-diketonato)diorganotin(IV) derivatives containing fluorinated 4-acyl-5-pyrazolonato donors

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    8. Schoeller, WW; Rozhenko, AB; Grigoleit, S
      On the d(6)-transition metal complex formation of electron-rich methylenephosphanes, a quantum chemical investigation

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    9. Probst, M; Deutsch, H; Becker, K; Mark, TD
      Calculations of absolute electron-impact ionization cross sections for molecules of technological relevance using the DM formalism

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    10. Bridgeman, AJ; Cavigliasso, G
      Structure and bonding in dinuclear oxoanions of V, Nb, Ta, Mo, and W

      JOURNAL OF PHYSICAL CHEMISTRY A
    11. Shalabi, AS; El-Mahdy, AM
      Adsorptivity of atomic H and coadsorptivity of Mg and O ions on regular and irregular surfaces of MgO : DFT calculations

      PHYSICS LETTERS A
    12. Garcia-Raso, A; Fiol, JJ; Badenas, F; Munoz, F
      Bioinorganic chemistry of copper(II) complexes of N-salicylidene-aminoacidato: associative versus dissociative mechanism in the formation of copper ternary complexes with 2-aminopyridine (or pyrimidine). An ab initio study

      POLYHEDRON
    13. Bridgeman, AJ; Cavigliasso, G
      Density-functional investigation of bonding in tetrahedral MO4 anions

      POLYHEDRON
    14. Raab, M; Sundermann, A; Schick, G; Loew, A; Nieger, M; Schoeller, WW; Niecke, E
      (NH)-phosphanylamido- and (PH)-phosphoraneiminato transition-metal complexes: Syntheses, structures, and computational studies

      ORGANOMETALLICS
    15. Wysokinski, R; Michalska, D
      The performance of different density functional methods in the calculationof molecular structures and vibrational spectra of platinum(II) antitumor drugs: Cisplatin and carboplatin

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    16. Zhang, Y; You, XZ
      Charge redistribution effect on the properties of charge transfer complexes HnR center dot XY and HnR center dot X-2 (X, Y=F, Cl, Br, I; R = O, S, N,P)

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    17. Umeda, H; Koseki, S; Nagashima, U; Schmidt, MW
      Parallelization of multireference perturbation calculations with GAMESS

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    18. Erkoc, S
      Interaction of nitric oxide with elements

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    19. El-Azhary, AA; Al-Kahtani, AA
      Force field scale factors of effective core potential basis sets of some selenium and tellurium heterocyclic molecules, selenophene, 1,2,5-selenadiazole, tellurophene and 1,2,5-telluradiazole

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    20. Goller, AH; Clark, T
      SAM1 semiempirical calculations on the mechanism of cytochrome P450 metabolism

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    21. Shalabi, AS; El-Mahdy, AM; Eid, KM; Kamel, MA; El-Barbary, AA
      U-2 center, adsorption, coadsorption and epitaxial growth of CuAg and Au on LiH(001) surface: DFT calculations

      SURFACE SCIENCE
    22. Marenich, AV; Solomonik, VG
      The structures, force fields, and vibrational spectra of XO42- ions (X = S, Se, Te, Cr, Mo, W): Ab initio CISD+Q calculations

      RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
    23. Decker, SA; Cundari, TR
      Hybrid QM/MM study of propene insertion into the Rh-H bond of HRh(PPh3)(2)(CO)(eta(2)-CH2=CHCH3): the role of the olefin adduct in determining product selectivity

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    24. Braga, SS; Goncalves, IS; Pillinger, M; Ribeiro-Claro, P; Teixeira-Dias, JJC
      Experimental and theoretical study of the interaction of molybdenocene dichloride (Cp2MOCl2) with beta-cyclodextrin

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    25. Enchev, V; Ahmedova, A; Ivanova, G; Wawer, I; Stoyanov, N; Mitewa, M
      Quantum chemical and spectroscopic study of the structure of 2-acetylindan-1,3-dione complexes with metal(II) ions

      JOURNAL OF MOLECULAR STRUCTURE
    26. Iyengar, SS; Schlegel, HB; Millam, JM; Voth, GA; Scuseria, GE; Frisch, MJ
      Ab initio molecular dynamics: Propagating the density matrix with Gaussianorbitals. II. Generalizations based on mass-weighting, idempotency, energyconservation and choice of initial conditions

      JOURNAL OF CHEMICAL PHYSICS
    27. Nguyen, KA; Pachter, R
      Ground state electronic structures and spectra of zinc complexes of porphyrin, tetraazaporphyrin, tetrabenzoporphyrin, and phthalocyanine: A density functional theory study

      JOURNAL OF CHEMICAL PHYSICS
    28. Schlegel, HB; Millam, JM; Iyengar, SS; Voth, GA; Daniels, AD; Scuseria, GE; Frisch, MJ
      Ab initio molecular dynamics: Propagating the density matrix with Gaussianorbitals

      JOURNAL OF CHEMICAL PHYSICS
    29. Sitze, MS; Schreiter, ER; Patterson, EV; Freeman, RG
      Ionic liquids based on FeCl3 and FeCl2. Raman scattering and ab initio calculations

      INORGANIC CHEMISTRY
    30. Chisholm, MH; Davidson, ER; Huffman, JC; Quinlan, KB
      A comparison of the influences of alkoxide and thiolate ligands on the electronic structure and reactivity of molybdenum(3+) and tungsten(3+) complexes. Preparation and structures of M-2((OBu)-Bu-t)(2)((SBu)-Bu-t)(4), [Mo((SBu)-Bu-t)(3)((NO)](2), and W((SBu)-Bu-t)(3)(NO)(py)

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    31. Kuznetsov, AE; Boldyrev, AI; Li, X; Wang, LS
      On the aromaticity of square planar Ga-4(2-) and In-4(2-) in gaseous NaGa4- and NaIn4- clusters

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    32. da Silva, RS; Gorelsky, SI; Dodsworth, ES; Tfouni, E; Lever, ABP
      Synthesis, spectral and redox properties of tetraammine dioxolene ruthenium complexes

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    33. del Rio, D; Montilla, F; Pastor, A; Galindo, A; Monge, A; Gutierrez-Puebla, E
      Steric versus electronic effects in six-co-ordinate d(o) cis-bis(imido) molybdenum complexes

      JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS
    34. Hroch, A; Gemmecker, G; Thiel, WR
      Metal-catalyzed oxidations, 10 - New insights into the mechanism of hydroperoxide activation by investigation of dynamic processes in the coordination sphere of seven-coordinated molybdenum peroxo complexes

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    35. Olenev, AV; Baranov, AI; Shevelkov, AV; Popovkin, BA
      [Hg7As4I3](SnI3): Trapping the SnI31- anion in the cavities of the unprecedented mercury-arsenic-iodine network

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    36. Minkwitz, R; Berkei, M; Ludwig, R
      Synthesis and characterization of novel iodine(III) compounds; Crystal structures of methoxy(trifluoromethyl)iodine(III) chloride [CF3I(Cl)OCH3] and dimethoxy(trifluoromethyl)iodine(III) [CF3I(OCH3)(2)]

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    37. Ohwada, K
      Heteronuclear diatomic force constants clarified through perturbation theory II

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    38. Bienati, M; Bonacic-Koutecky, V; Fantucci, P
      Theoretical study of the reactivity of bismuth oxide cluster cations with ethene in the presence of molecular oxygen

      JOURNAL OF PHYSICAL CHEMISTRY A
    39. Nguyen, KA; Day, PN; Pachter, R
      Triplet excited states of free-base porphin and its ss-octahalogenated derivatives

      JOURNAL OF PHYSICAL CHEMISTRY A
    40. Vedernikov, AN; Shamov, GA; Solomonov, BN
      Theoretical study of oxidative additions to platinum metal complexes: VII.Mechanisms of methane activation by 16- and 14-electron platinum(II) and palladium(II) chlorophosphine complexes

      RUSSIAN JOURNAL OF GENERAL CHEMISTRY
    41. Herman, A; Schonherr, E
      Estimation of incorporation energies of Zn-Se and Si-S pairs in different surface steps of ZnSe crystals with a semi-empirical finite-size cluster approach

      MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
    42. Kong, J; White, CA; Krylov, AI; Sherrill, D; Adamson, RD; Furlani, TR; Lee, MS; Lee, AM; Gwaltney, SR; Adams, TR; Ochsenfeld, C; Gilbert, ATB; Kedziora, GS; Rassolov, VA; Maurice, DR; Nair, N; Shao, YH; Besley, NA; Maslen, PE; Dombroski, JP; Daschel, H; Zhang, WM; Korambath, PP; Baker, J; Byrd, EFC; Van Voorhis, T; Oumi, M; Hirata, S; Hsu, CP; Ishikawa, N; Florian, J; Warshel, A; Johnson, BG; Gill, PMW; Head-Gordon, M; Pople, JA
      Q-chem 2.0: A high-performance ab initio electronic structure program package

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    43. Sierraalta, A; Herize, A
      Ab initio electronic density-adjusted pseudopotentials

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    44. Sliznev, VV; Solomonik, VG
      Electronic and geometric structure and vibrational spectra of MoF3 and WF3molecules

      ZHURNAL NEORGANICHESKOI KHIMII
    45. Solomonik, VG; Marochko, OY
      Molecular structures and vibrational spectra of MHal(3) (M = Sc,Y, La, Lu;Hal = F, Cl, Br, I): Ab initio calculations by the CISD plus Q method

      RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
    46. Solomonik, VG; Marenich, AV
      Isomerism and vibrational spectra of alkali metal tungstate molecules

      RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
    47. Solomonik, VG; Izgorodina, EI; Pogrebnaya, TP
      Regularities in molecular geometries, force fields, and vibrational spectra of the titanium subgroup tetrahalides MX4 (M = Ti, Zr, Hf; X = F, Cl, Br,I): A nonempirical CISD+Q study

      RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
    48. Sliznev, VV; Solomonik, VG
      Structure, force fields, and vibrational spectra of molybdenum and tungsten hexafluoride molecules: An ab initio study with the use of relativistic effective core potentials

      RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
    49. Panina, NS; Kukushkin, YN; Calligaris, M
      Chlorocarbonyl Ru(III) complex with dimethyl sulfoxide: An ab initio studyof the electronic and geometrical structure and vibrational spectra of trans-[Ru(Me2SO)(CO)Cl-4](-)

      RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
    50. Solomonik, VG; Marochko, OY
      Molecular structures and vibrational spectra of ScF3, YF3, and LaF3 as calculated by the CISD+Q method

      JOURNAL OF STRUCTURAL CHEMISTRY
    51. Sliznev, VV; Solomonik, VG
      Ab initio calculations of the structure and spectra of chromium, molybdenum, and tungsten tetrafluorides. nontetrahedral molecular structure of WF4

      JOURNAL OF STRUCTURAL CHEMISTRY
    52. Slanina, Z; Zhao, X; Uhlik, F; Ozawa, M; Osawa, E
      Computational modeling of the elemental catalysis in the Stone-Wales fullerene rearrangements

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    53. Krauss, M
      Ab initio structures of metalloenzyme active sites: Application to metalloglutathione transferase

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    54. Gorelsky, SI; da Silva, SC; Lever, ABP; Franco, DW
      Electronic spectra of trans-[Ru(NH3)(4)(L)NO](3+/2+) complexes

      INORGANICA CHIMICA ACTA
    55. Rotzinger, FP; Benoit, DM
      Mechanism of the S -> N isomerization and aquation of the thiocyanato pentaammine cobalt(III) ion

      INORGANIC CHEMISTRY
    56. Rosso, KM; Becker, U; Hochella, MF
      Surface defects and self-diffusion on pyrite {100}: An ultra-high vacuum scanning tunneling microscopy and theoretical modeling study

      AMERICAN MINERALOGIST
    57. Neese, F; Zaleski, JM; Zaleski, KL; Solomon, EI
      Electronic structure of activated bleomycin: Oxygen intermediates in heme versus non-heme iron

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    58. Schoeller, WW; Eisner, D; Grigoleit, S; Rozhenko, AB; Alijah, A
      On the transition metal complexation (Fischer-type) of phosphanylcarbenes

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    59. Slaughter, LM; Wolczanski, PT; Klinckman, TR; Cundari, TR
      Inter- and intramolecular experimental and calculated equilibrium isotope effects for (silox)(2)((Bu3SiND)-Bu-t)TiR+RH (silox = (Bu3SiO)-Bu-t): Inferred kinetic isotope effects for RH/D addition to transient (silox)(2)Ti=(NSBu3)-Bu-t

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    60. Sundermann, A; Schoeller, WW
      Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    61. Schoeller, WW; Sundermann, A; Reiher, M; Rozhenko, A
      On the bonding properties of diphosphanylmethanide complexes with the group-14 elements silicon, germanium, tin, and lead in their divalent oxidationstates

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    62. Bode, BM; Gordon, MS
      The catalyzed hydrosilation reaction: substituent effects

      THEORETICAL CHEMISTRY ACCOUNTS
    63. Zink, R; Hassler, K
      CMe3SiX3 and SiMe3SiX3 (X = H, F, Cl, Br, I): a combined ab initio and vibrational spectroscopic study

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    64. Jahn, A; Schenzel, K; Zink, R; Hassler, K
      Rotational isomerism of 1,2-dichlorotetramethyldisilane studied by Raman spectroscopy and ab initio quantum chemical calculations

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    65. Nguyen, KA; Day, PN; Pachter, R
      Ground and triplet excited structures and spectroscopic properties of halogenated zinc meso-tetraphenylporphyrin

      JOURNAL OF PHYSICAL CHEMISTRY A
    66. Orlova, G; Goddard, JD
      Density functional study of tetra-atomic clusters and complexes of the group 16 elements: Trends in structure and bonding

      JOURNAL OF PHYSICAL CHEMISTRY A
    67. Goddard, JD; Chen, XQ; Orlova, G
      Density functional study of systems with nondynamical electron correlation: The S-3, Se-3, and Te-3 potential energy surfaces

      JOURNAL OF PHYSICAL CHEMISTRY A
    68. Ratcliff, L; Holme, T
      A theoretical study of the interaction of ammonia with silicon trimer

      JOURNAL OF PHYSICAL CHEMISTRY A
    69. Vedernikov, AN; Shamov, GA; Solomonov, BN
      Theoretical study of oxidative addition to platinum metal complexes: VI. Complex formation of Rh(I), Pd(II), Ir(I), and Pt(II) with tridentate N- andP-donor fac-chelating ligands as a tool for controlling activity of metal complexes in oxidative methane addition

      RUSSIAN JOURNAL OF GENERAL CHEMISTRY
    70. Schoeller, WW; Friedrich, O; Sundermann, A; Rozhenko, A
      Geometric and electronic Structure of carbocene, (C5R5)(2)C, versus silicocene, (C5R5)(2)Si (R = H, Me)

      ORGANOMETALLICS
    71. Pavankumar, PNV; Seetharamulu, P; Yao, S; Saxe, JD; Reddy, DG; Hausheer, FH
      Comprehensive ab initio quantum mechanical and molecular orbital (MO) analysis of cisplatin: Structure, bonding, charge density, and vibrational frequencies

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    72. Martins, HP; Guadagnini, PH
      Infrared vibrational intensities and polar tensors of CF3Br and CF3I

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    73. Tsuchiya, T; Taketsugu, T; Nakano, H; Hirao, K
      Theoretical study of electronic and geometric structures of a series of lanthanide trihalides LnX(3) (Ln = La-Lu ; X = Cl, F)

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    74. Moc, J
      An ab initio QCISD study of the periodic trends in structures and reactivities of the XH5- anions (X = Si, Ge, Sn, Pb)

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    75. Gresh, N; Parisel, O; Giessner-Prettre, C
      Electronic distribution influence on molecular mechanics results

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    76. Marenich, AV; Solomonik, VG
      The structure and the vibrational spectra of XO2 molecules and XO32- ions (X = S, Se, and Te)

      RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
    77. Solomonik, VG; Marenich, AV
      Ab initio study of the structure, force fields, and vibrational spectra ofalkali metal tellurites

      JOURNAL OF STRUCTURAL CHEMISTRY
    78. Hummeltenberg, R; Hassler, K; Uhlig, F
      A Raman spectroscopic study of the rotational isomerism of linear permethylated stannylsilanes Me3Sn(SiMe2)(n)SnMe3 with n=1, 2, 3, 4

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    79. Bohme, U; Beckhaus, R
      Structure and reactivity of four-membered titanacycles - theoretical studies

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    80. Brugh, DJ; Suenram, RD; Stevens, WJ
      Fourier transform microwave spectroscopy of jet-cooled ZrO2 produced by laser vaporization

      JOURNAL OF CHEMICAL PHYSICS
    81. Bode, BM; Gordon, MS
      Fast computation of analytical second derivatives with effective core potentials: Application to Si8C12, Ge8C12, and Sn8C12

      JOURNAL OF CHEMICAL PHYSICS
    82. Kaiser, B; Bernhardt, TM; Kinne, M; Rademann, K; Heidenreich, A
      Formation, stability, and structures of antimony oxide cluster ions

      JOURNAL OF CHEMICAL PHYSICS
    83. Nakao, Y; Taketsugu, T; Hirao, K
      Theoretical study of ammonia activation by M+ (M=Sc, Ni, Cu)

      JOURNAL OF CHEMICAL PHYSICS
    84. Han, YK; Bae, C; Lee, YS
      On the consistent definition of spin-orbit effects calculated by relativistic effective core potentials with one-electron spin-orbit operators: Comparison of spin-orbit effects for Tl, TlH, TlH3, PbH2, and PbH4

      JOURNAL OF CHEMICAL PHYSICS
    85. Nguyen, KA; Day, PN; Pachter, R
      Effects of halogenation on the ionized and excited states of free-base andzinc porphyrins

      JOURNAL OF CHEMICAL PHYSICS
    86. Waghmode, SB; Das, TK; Vetrivel, R; Sivasanker, S
      Influence of the nature of the exchanged ion on n-hexane aromatization activity of Pt-M-ETS-10: Ab initio calculations on the location of Pt

      JOURNAL OF CATALYSIS
    87. Gertner, BJ; Peslherbe, GH; Hynes, JT
      Acid ionization of HBr in a small water cluster

      ISRAEL JOURNAL OF CHEMISTRY
    88. Takahashi, O; Saito, K; Yabushita, S
      Simple SCF method with spin-orbit interaction: SOSCF method

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    89. Sundermann, A; Schoeller, WW
      Electronic structure of metallacyclophosphazene and metallacyclothiazene complexes

      INORGANIC CHEMISTRY
    90. Rotzinger, FP
      Aquation of the chloro pentaammine complexes of cobalt(III) and chromium(III): Do the almost equal activation parameters arise from a common mechanism?

      INORGANIC CHEMISTRY
    91. Montilla, F; Monge, A; Gutierrez-Puebla, E; Pastor, A; del Rio, D; Herandez, NC; Sanz, JF; Galindo, A
      Synthesis, structural characterization, and MO calculations of vanadium imido complexes containing bidentate phosphine coligands

      INORGANIC CHEMISTRY
    92. Christe, KO; Hoge, B; Boatz, JA; Prakash, GKS; Olah, GA; Sheehy, JA
      Existence of the halocarbonyl and trifluoromethyl cations in the condensedphase

      INORGANIC CHEMISTRY
    93. Hoge, B; Boatz, JA; Hegge, J; Christe, KO
      Experimental and theoretical characterization of the oxygen-coordinated donor-acceptor adducts of COCl2, COClF, and COF2 with AsF5 and SbF5

      INORGANIC CHEMISTRY
    94. Decker, SA; Klobukowski, M
      The energy harrier for CO migration in Mn-2(CO)(6)(H2PCH2PH2)(2): a PM3(tm) study

      CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
    95. Rosso, KM; Becker, U; Hochella, MF
      The interaction of pyrite {100} surfaces with O-2 and H2O: Fundamental oxidation mechanisms

      AMERICAN MINERALOGIST
    96. Gilson, HSR; Krauss, M
      Structure and spectroscopy of metallo-lactamase active sites

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    97. Webb, SP; Gordon, MS
      Intermolecular self-interactions of the titanium tetrahalides TiX4 (X = F,Cl, Br)

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    98. SUNDERMANN A; REIHER M; SCHOELLER WW
      ISOELECTRONIC ARDUENGO-TYPE CARBENE ANALOGS WITH THE GROUP IIIA ELEMENTS BORON, ALUMINUM, GALLIUM, AND INDIUM

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    99. KINNE M; HEIDENREICH A; RADEMANN K
      REACTIONS OF SELECTED BISMUTH OXIDE CLUSTER CATIONS WITH PROPENE

      ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
    100. MORGON NH
      THEORETICAL CALCULATION OF PROTON AFFINITIES USING BASIS-SET FUNCTIONS DEFINED BY THE GENERATOR-COORDINATE METHOD

      The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory


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Documento generato il 29/02/20 alle ore 01:43:46