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Computational Methods for Homogeneous Catalysis

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Computational Modeling of Homogeneous Catalysis

Part of the book series: Catalysis by Metal Complexes ((CMCO,volume 25))

Abstract

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.

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  1. Unitat de Química Física Edifici Cn, Universitat Autònoma de Barcelona, 08193, Bellaterra Catalonia, Spain

    Feliu Maseras & Agustí Lledós

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  1. Feliu Maseras
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  2. Agustí Lledós
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  1. Unitat de Química Física, Universitat Autònoma de Barcelona, Bellaterra, Catalonia, Spain

    Feliu Maseras  & Agustí Lledós  & 

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Maseras, F., Lledós, A. (2002). Computational Methods for Homogeneous Catalysis. In: Maseras, F., Lledós, A. (eds) Computational Modeling of Homogeneous Catalysis. Catalysis by Metal Complexes, vol 25. Springer, Boston, MA. https://doi.org/10.1007/0-306-47718-1_1

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  • DOI: https://doi.org/10.1007/0-306-47718-1_1

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4020-0933-4

  • Online ISBN: 978-0-306-47718-8

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