backdrop
发表于 2025-3-30 08:30:28
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jettison
发表于 2025-3-30 16:15:25
Computational Methods for Homogeneous Catalysis,The methods commonly used for the computational modeling of homogeneous catalysis are briefly reviewed, with emphasis on their accuracy and range of applicability. Special mention is made to extended Hückel, Hartree-Fock and derived methods, density functional theory, molecular mechanics and hybrid quantum mechanics/molecular mechanics methods.