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La ricerca find articoli where soggetti phrase all words 'TRANSITION-METAL ATOMS' sort by level,fasc_key/DESCEND, pagina_ini_num/ASCEND ha restituito 254 riferimenti
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    1. Neurock, M; Zhang, XY; Olken, M; Jones, M; Hickman, D; Calverley, T; Gulotty, R
      A first-principle analysis of ethylene chemisorption on copper chloride clusters

      JOURNAL OF PHYSICAL CHEMISTRY B
    2. 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
    3. Minaev, BF
      Spin effects in activation of hydrocarbons - The role of triplet states incatalysis

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    4. Zhou, MF; Zhang, LN; Shao, LM; Wang, WN; Fan, KN; Qin, QZ
      Formation and characterization of the (eta(2)-H-2)CrO2, (eta(2)-H-2)(2)CrO2 and HCrO(OH) molecules

      JOURNAL OF PHYSICAL CHEMISTRY A
    5. Krim, L; Alikhani, EM; Manceron, L
      Infrared spectrum of the palladium nitrosyl complex isolated in solid argon

      JOURNAL OF PHYSICAL CHEMISTRY A
    6. Zhang, LN; Zhou, MF; Shao, LM; Wang, WN; Fan, KN; Qin, QZ
      Reactions of Fe with H2O and FeO with H-2. A combined matrix isolation FTIR and theoretical study

      JOURNAL OF PHYSICAL CHEMISTRY A
    7. Porembski, M; Weisshaar, JC
      Kinetics and mechanism of the reactions of ground-state Y (4d(1)5s(2), D-2) with ethylene and propylene: Experiment and theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    8. Porembski, M; Weisshaar, JC
      Singlet and triplet reaction paths for gas-phase Zr+C2H4 by density functional theory

      JOURNAL OF PHYSICAL CHEMISTRY A
    9. 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
    10. De Giacomo, A; Shakhatov, VA; De Pascale, O
      Optical emission spectroscopy and modeling of plasma produced by laser ablation of titanium oxides

      SPECTROCHIMICA ACTA PART B-ATOMIC SPECTROSCOPY
    11. Zhang, LN; Shao, LM; Zhou, MF
      Reactions of laser-ablated Y and La atoms with H2O infrared spectra and density functional calculations of the HMO, HMOH and M(OH)(2) molecules in solid argon

      CHEMICAL PHYSICS
    12. Minaev, BF
      The role of triplet excited state of hydrocarbons in catalysis by transition-metal species

      BULLETIN OF THE POLISH ACADEMY OF SCIENCES-CHEMISTRY
    13. Lacaze-Dufaure, C; Mineva, T; Russo, N
      On the interaction of Mo and Mo-2 with NH3, C2H4, and C3H6

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    14. Kudryavtsev, Y; Bruyneel, B; Huyse, M; Gentens, J; Van den Bergh, P; Van Duppen, P; Vermeeren, L
      A gas cell for thermalizing, storing and transporting radioactive ions andatoms. Part I: Off-line studies with a laser ion source

      NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
    15. Yang, HQ; Chen, YQ; Hu, CW; Hu, HR; Gong, MC; Tian, AM; Wong, NB
      C-H bond activation: Ni(d(101)S)+CH4 -> NiCH2+H-2. A DFT study

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    16. Han, JG; Hagelberg, F
      A density functional investigation of MoSin (n=1-6) clusters

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    17. Minaev, BF; Agren, H
      Spin uncoupling in chemical reactions

      ADVANCES IN QUANTUM CHEMISTRY, VOL 40: NEW PERSPECTIVES IN QUANTUM SYSTEMSIN CHEMISTRY AND PHYSICS, PT 2
    18. Giordano, L; Pacchioni, G; Ferrari, AM; Illas, F; Rosch, N
      Electronic structure and magnetic moments of Co-4 and Ni-4 clusters supported on the MgO(001) surface

      SURFACE SCIENCE
    19. Diefenbach, A; Bickelhaupt, FM
      Oxidative addition of Pd to C-H, C-C and C-Cl bonds: Importance of relativistic effects in DFT calculations

      JOURNAL OF CHEMICAL PHYSICS
    20. Nasluzov, VA; Rivanenkov, VV; Gordienko, AB; Neyman, KM; Birkenheuer, U; Rosch, N
      Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)

      JOURNAL OF CHEMICAL PHYSICS
    21. Markovits, A; Skalli, MK; Minot, C; Pacchioni, G; Lopez, N; Illas, F
      The competition between chemical bonding and magnetism in the adsorption of atomic Ni on MgO(100)

      JOURNAL OF CHEMICAL PHYSICS
    22. Klimkans, A; Larsson, S
      Electronic structure of a copper(III) compound

      JOURNAL OF CHEMICAL PHYSICS
    23. Martin, JML; Sundermann, A
      Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: The atoms Ga-Kr and In-Xe

      JOURNAL OF CHEMICAL PHYSICS
    24. Starr, DE; Bald, DJ; Musgrove, JE; Ranney, JT; Campbell, CT
      Microcalorimetric measurements of the heat of absorption of Pb on well-defined oxides: MgO(100) and p(2x1)-oxide on Mo(100)

      JOURNAL OF CHEMICAL PHYSICS
    25. Munro, LJ; Johnson, JK; Jordan, KD
      An interatomic potential for mercury dimer

      JOURNAL OF CHEMICAL PHYSICS
    26. Rabilloud, F; Spiegelman, F; L'Hermite, JM; Labastie, P
      Ab initio study of silver bromide AgnBrp(+) clusters (n <= 6, p=n, n-1)

      JOURNAL OF CHEMICAL PHYSICS
    27. Michelini, MC; Diez, RP; Jubert, AH
      Density functional study of small Ni-n clusters, with n=2-6, 8, using the generalized gradient approximation

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    28. Isobe, H; Soda, T; Kitagawa, Y; Takano, Y; Kawakami, T; Yoshioka, Y; Yamaguchi, K
      EHF theory of chemical reactions V. Nature of manganese-oxygen bonds by hybrid density functional theory (DFT) and coupled-cluster (CC) methods

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    29. Paulsen, H; Duelund, L; Winkler, H; Toftlund, H; Trautwein, HX
      Free energy of spin-crossover complexes calculated with density functionalmethods

      INORGANIC CHEMISTRY
    30. Okumura, M; Kitagawa, Y; Haruta, M; Yamaguchi, K
      DFT studies of interaction between O-2 and Au clusters. The role of anionic surface Au atoms on Au clusters for catalyzed oxygenation

      CHEMICAL PHYSICS LETTERS
    31. Gutsev, GL; Khanna, SN; Jena, P
      Magnetic excitations of Co-2 dimer

      CHEMICAL PHYSICS LETTERS
    32. Broclawik, E; Borowski, T
      Time-dependent DFT study on electronic states of vanadium and molybdenum oxide molecules

      CHEMICAL PHYSICS LETTERS
    33. Rawashdeh-Omary, MA; Omary, MA; Patterson, HH; Fackler, JP
      Excited-state interactions for [Au(CN)(2)(-)](n) and [Ag(CN)(2)(-)](n) oligomers in solution. Formation of luminescent gold-gold bonded excimers and exciplexes

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    34. Snee, PT; Payne, CK; Mebane, SD; Kotz, KT; Harris, CB
      Dynamics of photosubstitution reactions of Fe(CO)(5): An ultrafast infrared study of high spin reactivity

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    35. Snee, PT; Payne, CK; Kotz, KT; Yang, H; Harris, CB
      Triplet organometallic reactivity under ambient conditions: An ultrafast UV pump/IR probe study

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    36. Puchta, R; Seitz, V; Hommes, NJRV; Saalfrank, RW
      Exploring {2}-metallacryptands and {2}-metallacryptates with quantum chemical methods - When (not only) computer chemists' dreams come true

      JOURNAL OF MOLECULAR MODELING
    37. Cai, SH; Neyman, KM; Hu, AG; Rosch, N
      Tungsten atoms and clusters adsorbed on the MgO(001) surface: A density functional study

      JOURNAL OF PHYSICAL CHEMISTRY B
    38. Vetter, R; Naulin, C; Costes, M
      Oxidation reactions of Ti(a F-3(J), a F-5(J)) atoms with O-2, NO and N2O by crossed beams

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    39. Di Vaira, M; Ehses, MP; Peruzzini, M; Stoppioni, P
      Reactivity of the P-4 molecule with cobalt(I) and rhodium(I) polyphosphanefragments

      EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
    40. Pandey, KK
      Electronic structure and bonding in the platinum-silylene complex [PtSiH2]

      INORGANIC CHEMISTRY COMMUNICATIONS
    41. Barsch, S; Schroder, D; Schwarz, H
      How does Fe+ activate ethylsilane? A theoretical study in comparison with experiments

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    42. Fujii, T; Arulmozhiraja, S
      Application of In+ ions in ion attachment mass spectrometry

      INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
    43. Ohwada, K
      Heteronuclear diatomic force constants clarified through perturbation theory II

      SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
    44. Bond, GC
      Relativistic effects in coordination, chemisorption and catalysis

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    45. Haas, G; Menck, A; Brune, H; Barth, JV; Venables, JA; Kern, K
      Nucleation and growth of supported clusters at defect sites: Pd/MgO(001)

      PHYSICAL REVIEW B
    46. Porembski, M; Weisshaar, JC
      Deuterium isotope effects on reaction rates of ground state Zr with ethylene and propylene

      JOURNAL OF PHYSICAL CHEMISTRY A
    47. Stauffer, HU; Hinrichs, RZ; Schroden, JJ; Davis, HF
      Dynamics of H-2 and C2H4 elimination in the Y+C2H6 reaction

      JOURNAL OF PHYSICAL CHEMISTRY A
    48. Campbell, ML; Kolsch, EJ; Hooper, KL
      Kinetic study of the reactions of gas-phase V(a(4)F(3/2)), Cr(a(7)S(3)), Co(a(4)F(9/2)), Ni(a(3)F(4), a(3)D(3)) and Zn(4s(2) S-1(0)) atoms with nitrous oxide

      JOURNAL OF PHYSICAL CHEMISTRY A
    49. Andrews, L; Zhou, MF; Wang, XF; Bauschlicher, CW
      Matrix infrared spectra and density functional calculations of manganese and rhenium carbonyl neutral and anion complexes

      JOURNAL OF PHYSICAL CHEMISTRY A
    50. McClean, RE
      Depletion kinetics of chromium atoms by sulfur dioxide

      JOURNAL OF PHYSICAL CHEMISTRY A
    51. Liang, BY; Zhon, MF; Andrews, L
      Reactions of laser-ablated Ni, Pd, and Pt atoms with carbon monoxide: Matrix infrared spectra and density functional calculations on M(CO)(n) (n=1-4), M(CO)(n)(-) (n=1-3), and M(CO)(n)(+) (n=1-2), (M = Ni, Pd, Pt)

      JOURNAL OF PHYSICAL CHEMISTRY A
    52. Zhang, LN; Wang, XF; Chen, MH; Qin, QZ
      Activation of CO2 by Zr atom. Matrix-isolation FTIR spectroscopy and density functional studies

      CHEMICAL PHYSICS
    53. Krim, L; Prot, C; Alikhani, EM; Manceron, L
      Reactions of ground state Ti atoms with NO: insertion versus complexation.An IR matrix isolation study

      CHEMICAL PHYSICS
    54. Peluso, A; Improta, R; Zambelli, A
      Polymerization mechanism of conjugated dienes in the presence of Ziegler-Natta type catalysts: Theoretical study of butadiene and isoprene polymerization with CpTiCl3-MAO initiator

      ORGANOMETALLICS
    55. Biswas, B; Sugimoto, M; Sakaki, S
      C-H bond activation of benzene and methane by M(eta(2)-O2CH)(2) (M = Pd orPt). A theoretical study

      ORGANOMETALLICS
    56. Minaev, BF
      Spin uncoupling in methane activation

      BULLETIN OF THE POLISH ACADEMY OF SCIENCES-CHEMISTRY
    57. Tachibana, A; Nakamura, K
      Quantum chemical study of aluminum CVD reaction for titanium nitride (111)surface with terminal fluorine

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    58. Li, GL; Xu, WG; Li, QS
      A density functional theory study on the low-lying states of CrO2

      JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
    59. Geudtner, G; Jug, K; Koster, AM
      Cu adsorption on the MgO(100) surface

      SURFACE SCIENCE
    60. Brammer, L; Rivas, JCM; Spilling, CD
      An intramolecular N-H center dot center dot center dot Co hydrogen bond and a structure correlation study of the pathway for protonation of the Co(CO)(3)L- anion (L = CO, PR3)

      JOURNAL OF ORGANOMETALLIC CHEMISTRY
    61. Bernardi, N; Bottoni, A; Casolari, S; Tagliavini, E
      Zirconium tetrachloride-formaldehyde sigma-complexes: A computational and spectroscopic investigation

      JOURNAL OF ORGANIC CHEMISTRY
    62. Jakubek, ZJ; Simard, B; Niki, H; Balfour, WJ
      High resolution molecular beam study of the origin bands of the (A)over-tilde(2)Pi-(X)over-tilde(2)Sigma(+) and (A)over-tilde ''(2)Pi(1/2)-(X)over-tilde(2)Sigma(+) systems of yttrium imide ((YNH)-N-14, (YNH)-N-15, and (YND)-N-14)

      JOURNAL OF CHEMICAL PHYSICS
    63. Moravec, VD; Jarrold, CC
      The electronic structure of PdC2H and PdC2HN determined by anion photoelectron spectroscopy

      JOURNAL OF CHEMICAL PHYSICS
    64. Hinrichs, RZ; Willis, PA; Stauffer, HU; Schroden, JJ; Davis, HF
      Crossed beams studies of Mo(a S-7(3)) and Mo-*(a S-5(2)) collisions with CH4 and C2H6

      JOURNAL OF CHEMICAL PHYSICS
    65. Hu, AG; Staufer, M; Birkenheuer, U; Igoshine, V; Rosch, N
      Analytical evaluation of pseudopotential matrix elements with Gaussian-type solid harmonics of arbitrary angular momentum

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    66. Rocha, WR; De Almeida, WB
      Insertion reaction of propane into Rh-H bond in HRh(CO)(PH3)(2)(C3H6) compound: A density functional study

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
    67. Jakubek, V; Lees, AJ
      Quantitative wavelength-dependent photochemistry of the [CpFe(eta(6)-ipb)]PF6 (ipb = isopropylbenzene) photoinitiator

      INORGANIC CHEMISTRY
    68. Dedieu, A
      Theoretical studies in palladium and platinum molecular chemistry

      CHEMICAL REVIEWS
    69. Koga, T; Tatewaki, H; Shimazaki, T
      Chemically reliable uncontracted Gaussian-type basis sets for atoms H to Lr

      CHEMICAL PHYSICS LETTERS
    70. Sundermann, A; Uzan, O; Milstein, D; Martin, JML
      Selective C-C vs C-H bond activation by rhodium(I) PCP pincer complexes. Acomputational study

      JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
    71. Kitagawa, Y; Soda, T; Onishi, T; Takano, Y; Nishino, M; Yoshioka, Y; Yamaguchi, K
      Theoretical studies on magnetic interactions of dichromium tetraacetate byusing hybrid density functional method

      MOLECULAR CRYSTALS AND LIQUID CRYSTALS
    72. Ferrari, AM; Xiao, CY; Neyman, KM; Pacchioni, G; Rosch, N
      Pd and Ag dimers and tetramers adsorbed at the MgO(001) surface: a densityfunctional study

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    73. Honma, K
      Kinetics of excited-state Cr(a S-5(2), a D-5(J,) a (5)G(J)) depletion by simple hydrocarbons

      PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
    74. Koga, T; Tatewaki, H; Matsuyama, H; Satoh, Y
      Contracted Gaussian-type basis functions revisited. III. Atoms K through Kr

      THEORETICAL CHEMISTRY ACCOUNTS
    75. Tatewaki, H; Koga, T
      Valence p functions for alkali and alkaline-earth atoms

      THEORETICAL CHEMISTRY ACCOUNTS
    76. Minaev, B; Agren, H
      Spin uncoupling in molecular hydrogen activation by platinum clusters

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    77. Zakharov, II; Startsev, AN; Zhidomirov, GM; Parmon, VN
      Oxidative addition of dihydrogen as the key step of the active center formation in the HDS sulfide bimetallic catalysts: ab initio MO/MP2 study

      JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
    78. Kushto, GP; Zhou, MF; Andrews, L; Bauschlicher, CW
      An infrared spectroscopic and density functional theoretical investigationof the reaction products of laser-ablated scandium and titanium atoms withnitric oxide

      JOURNAL OF PHYSICAL CHEMISTRY A
    79. Snee, PT; Yang, H; Kotz, KT; Payne, CK; Harris, CB
      Ultrafast infrared studies of the reaction mechanism of silicon-hydrogen bond activation by eta(5)-CpV(CO)(4)

      JOURNAL OF PHYSICAL CHEMISTRY A
    80. Zhou, MF; Andrews, L
      Reactions of laser-ablated vanadium atoms with nitric oxide. Infrared spectra and density functional calculations on NVO, V-eta(1)-NO, V-(eta(1)-NO)(2), V-(eta(1)-NO)(3), and V-eta(2)-NO

      JOURNAL OF PHYSICAL CHEMISTRY A
    81. Bauschlicher, CW; Zhou, MF; Andrews, L; Johnson, JRT; Panas, I; Snis, A; Roos, BO
      A further study of the products of scandium and dioxygen reactions

      JOURNAL OF PHYSICAL CHEMISTRY A
    82. 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
    83. Willis, PA; Stauffer, HU; Hinrichs, RZ; Davis, HF
      Reaction dynamics of Zr and Nb with ethylene

      JOURNAL OF PHYSICAL CHEMISTRY A
    84. McClean, RE; Campbell, ML; Vorce, MD; Medhurst, LJ
      Association reactions of manganese, iron, and ruthenium with nitric oxide

      JOURNAL OF PHYSICAL CHEMISTRY A
    85. Honma, K
      Kinetics of high excited state Cr(a(5)G(J)) depletion by O-2, NO, N2O, andN-2

      JOURNAL OF PHYSICAL CHEMISTRY A
    86. McClean, RE
      Depletion kinetics of nickel atoms by sulfur dioxide

      JOURNAL OF PHYSICAL CHEMISTRY A
    87. Bickelhaupt, FM
      Understanding reactivity with Kohn-Sham molecular orbital theory: E2-S(N)2mechanistic spectrum and other concepts

      JOURNAL OF COMPUTATIONAL CHEMISTRY
    88. Thomas, EJ; Murray, JS; O'Connor, CJ; Politzer, P
      The Cr-2 molecule: some perspectives

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    89. Visentin, T; Dedieu, A; Kochanski, E; Padel, L
      Alternative algorithms for optimizing an ellipsoidal cavity in self-consistent reaction field calculations. Example of an organometallic complex

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    90. de Graaf, C; Sousa, C; Broer, R
      Ionization and excitation energies in CuCl and NiO within different embedding schemes

      THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
    91. de Graaf, C; Moreira, IDR; Illas, F; Martin, RL
      Ab initio study of the magnetic interactions in the spin-ladder compound SrCu2O3

      PHYSICAL REVIEW B-CONDENSED MATTER
    92. Pacchioni, G; Basile, A
      Calculated spectral properties of self-trapped holes in pure and Ge-doped SiO2

      PHYSICAL REVIEW B-CONDENSED MATTER
    93. Willis, PA; Stauffer, HU; Hinrichs, RZ; Davis, HF
      Rotatable source crossed molecular beams apparatus with pulsed ultravioletvacuum ultraviolet photoionization detection

      REVIEW OF SCIENTIFIC INSTRUMENTS
    94. Okazaki, T; Saito, Y; Kasuya, A
      Optical absorption spectra of Au-2 using the gas evaporation technique: 211-229 nm

      MOLECULAR PHYSICS
    95. Stauffer, HU; Hinrichs, RZ; Willis, PA; Davis, HF
      Competing reaction pathways from Y+C2H2 collisions

      JOURNAL OF CHEMICAL PHYSICS
    96. Simard, B; Jakubek, Z; Niki, H; Balfour, WJ
      High resolution molecular beam study of the origin band of the (B)over-tilde(2)Sigma(+)-(X)over-tilde(2) Sigma(+) system of yttrium imide

      JOURNAL OF CHEMICAL PHYSICS
    97. Stauffer, HU; Hinrichs, RZ; Schroden, JJ; Davis, HF
      Dynamics of Y+H2CO reactions

      JOURNAL OF CHEMICAL PHYSICS
    98. Zhou, MF; Andrews, L
      Infrared spectra and density functional calculations of Cu(CO)(1-4)(+), Cu(CO)(1-3), and Cu(CO)(1-3)(-) in solid neon

      JOURNAL OF CHEMICAL PHYSICS
    99. Karakyriakos, E; Davis, JR; Wilson, CJ; Yates, SA; McKinley, AJ; Knight, LB; Babb, R; Tyler, DJ
      Neon and argon matrix ESR and theoretical studies of the (CH3Cd)-C-12, (CD3Cd)-C-12, (CH3Cd)-C-13, (CH3)-C-12 Cd-111, and (CH3)-C-12 Cd-113 radicals

      JOURNAL OF CHEMICAL PHYSICS
    100. Fujimoto, H; Suzuki, T
      Quantum theory in organic chemistry: Electronic structure and chemical reactivity of (pi-allyl)palladium complexes

      INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY


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Documento generato il 16/01/21 alle ore 11:06:00