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Volumn 2, Issue 5, 2006, Pages 1403-1415

Ligand field effects on the aqueous Ru(III)/Ru(II) redox couple from an all-atom density functional theory perspective

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EID: 33846293969     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct600169e     Document Type: Article
Times cited : (30)

References (53)
  • 4
    • 0001655432 scopus 로고    scopus 로고
    • Solomon, E. I, Lever, A. B. P, Eds, John Wiley and Sons: New Jersey, Chapter 4, p
    • Lever, A. B. P.; Dodsworth, E. S. In Inorganic Electronic Structure and Spectroscopy; Solomon, E. I., Lever, A. B. P., Eds.; John Wiley and Sons: New Jersey, 1999; Vol. II, Chapter 4, p 227.
    • (1999) Inorganic Electronic Structure and Spectroscopy , vol.2 , pp. 227
    • Lever, A.B.P.1    Dodsworth, E.S.2
  • 36
    • 33846268552 scopus 로고    scopus 로고
    • CPMD Version 3.9.2, Copyright IBM Corp 1990-2001, Copyright MPI fur Festkorperforschung Stuttgart 1997-2005
    • CPMD Version 3.9.2, Copyright IBM Corp 1990-2001, Copyright MPI fur Festkorperforschung Stuttgart 1997-2005.
  • 37
  • 49
    • 33846302156 scopus 로고    scopus 로고
    • An added complication is that the Γ point-only k space sampling as applied here is likely to be not adequate for the delocalized virtual solvent states.48 Introduction of more k points may therefore affect the energies of these states and, hence, the mixing with the localized virtual states of the solute
    • 48 Introduction of more k points may therefore affect the energies of these states and, hence, the mixing with the localized virtual states of the solute.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.