Theoretical Study of the Monomer Reaction Mechanism on Phillips CrO x /SiO 2 Catalyst Using Density Functional Theory (DFT) and Paired Interacting Orbitals (PIO) Methods

Author： Liu Boping   Fang Yuwei   Terano Minoru  

Publisher： Taylor & Francis Ltd

ISSN： 0892-7022

Source： Molecular Simulation, Vol.30, Iss.13-15, 2004-11, pp. : 963-971

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