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Ish: Exploring the effect of hydroxylic and non-hydroxylic solvents on the reaction of [V<sup>IV</sup>O(β-diketonate)<sub>2</sub>] with 2-aminobenzoylhydrazide in aerobic and anaerobic conditions

  1. Generalized Gradient Approximation Made Simple

    John P. Perdew, Kieron Burke, Matthias Ernzerhof

    Maqola1996153 iqtibos
    ABI

  2. Toward reliable density functional methods without adjustable parameters: The PBE0 model

    Carlo Adamo, Vincenzo Barone

    Maqola199915 iqtibos
    ABI

  3. 6‐31G* basis set for third‐row atoms

    Vitaly A. Rassolov, Mark A. Ratner, John A. Pople +2

    Maqola20019 iqtibos
    ABI

  4. Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

    Warren J. Hehre, R. Ditchfield, John A. Pople

    Maqola19726 iqtibos
    ABI

  5. <i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

    P. Jeffrey Hay, Willard R. Wadt

    Maqola19855 iqtibos
    ABI

  6. Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements

    Michelle Francl, William J. Pietro, Warren J. Hehre +4

    Maqola19824 iqtibos
    ABI

  7. The influence of polarization functions on molecular orbital hydrogenation energies

    P. C. Hariharan, John A. Pople

    Maqola19734 iqtibos
    ABI

  8. <i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

    P. Jeffrey Hay, Willard R. Wadt

    Maqola19854 iqtibos
    ABI

  9. <i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

    Willard R. Wadt, P. Jeffrey Hay

    Maqola19853 iqtibos
    ABI

  10. The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

    J. Tomasi, Benedetta Mennucci, Éric Cancès

    Maqola19993 iqtibos
    ABI

  11. The Biological Chemistry of the Elements

    J J R Fraústo da Silva, Richard J. Williams

    Kitob20012 iqtibos
    ABI

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