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Volumn 35, Issue 16, 1996, Pages 4694-4702

Calculation of Redox Potentials and pKa Values of Hydrated Transition Metal Cations by a Combined Density Functional and Continuum Dielectric Theory

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EID: 84962463451     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic951428f     Document Type: Article
Times cited : (246)

References (117)
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    • Tapia, O.1
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    • (a) Cramer, C. J.; Truhlar, D. G. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers: Weinheim, Germany, 1995; Vol. 6.
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    • Perdew, J.P.1
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    • Perdew, J. P. Phys. Rev. B 1986, 33, 8822; 1986, 34, 7406 (erratum).
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  • 54
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    • Internal Report (in Dutch); Free University of Amsterdam: Amsterdam, The Netherlands
    • Krijn, J.; Baerends, E. J. Fit Functions in the HFS-method; Internal Report (in Dutch); Free University of Amsterdam: Amsterdam, The Netherlands, 1984.
    • (1984) Fit Functions in the HFS-method
    • Krijn, J.1    Baerends, E.J.2
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    • Wiley: Chichester, U.K.
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    • Marcus, Y.1
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    • note
    • 40b This should remove some of the inconsistency between our calculations and experiment.
  • 105
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    • Again, corrections based on extended Debye-Huckel theory will decrease but not eliminate this discrepancy for acidities at high ionic strength
    • (d) Again, corrections based on extended Debye-Huckel theory will decrease but not eliminate this discrepancy for acidities at high ionic strength.


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