Description

The ability to accurately predict the oxidation and reduction potentials of molecules is very useful in various fields and applications. Quantum mechanical calculations can be used to access this information,

The ability to accurately predict the oxidation and reduction potentials of molecules is very useful in various fields and applications. Quantum mechanical calculations can be used to access this information, yet sometimes the usefulness of these calculations can be limited because of the computational requirements for large systems. Methodologies that yield strong linear correlations between calculations and experimental data have been reported, however the balance between accuracy and computational cost is always a major issue.

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Date Created
  • 2013-10-28
Resource Type
  • Text
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    Identifier
    • Digital object identifier: 10.1007/s00894-012-1694-7
    • Identifier Type
      International standard serial number
      Identifier Value
      1610-2940
    • Identifier Type
      International standard serial number
      Identifier Value
      0948-5023
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    This is a suggested citation. Consult the appropriate style guide for specific citation guidelines.

    Mendez-Hernandez, D. D., Tarakeshwar, P., Gust, D., Moore, T. A., Moore, A. L., & Mujica, V. (2013). Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons. Journal of Molecular Modeling, 19(7), 2845-2848. doi:10.1007/s00894-012-1694-7

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