메뉴 건너뛰기




Volumn 103, Issue 34, 1999, Pages 7367-7382

Classical and quantum simulation of electron transfer through a polypeptide

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000733014     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp991057e     Document Type: Article
Times cited : (87)

References (82)
  • 9
    • 2242450326 scopus 로고    scopus 로고
    • Cao, J.; Voth, G. A. J. Chem. Phys. 1997, 106, 1769. Note that τ and ΔV are defined slightly differently here.
    • (1997) J. Chem. Phys. , vol.106 , pp. 1769
    • Cao, J.1    Voth, G.A.2
  • 31
    • 20544434578 scopus 로고    scopus 로고
    • private communication
    • Billing, R., private communication.
    • Billing, R.1
  • 39
    • 20544477860 scopus 로고    scopus 로고
    • A comprehensive semiempirical SCF/CI package written by M. C. Zerner and co-workers, University of Florida, Gainesville, FL
    • A comprehensive semiempirical SCF/CI package written by M. C. Zerner and co-workers, University of Florida, Gainesville, FL.
  • 44
    • 20544454246 scopus 로고    scopus 로고
    • note
    • The Mulliken charges refer to a nonorthogonal basis of Slater-type orbitals and are considered to be physically more appropriate than the analogous charges on the basis of the implicit orthonormal atomic orbitals of the INDO/s model. See, e.g., ref 75.
  • 45
    • 0347095273 scopus 로고
    • Zeng, J.; Hush, N. S.; Reimers, J. R. J. Phys. Chem. 1995, 99, 10459. Contains a recent example of the use of INDO/s atomic charges in modeling electron transfer involving transition metal complexes.
    • (1995) J. Phys. Chem. , vol.99 , pp. 10459
    • Zeng, J.1    Hush, N.S.2    Reimers, J.R.3
  • 52
    • 85086292340 scopus 로고    scopus 로고
    • note
    • τ)
  • 57
    • 20544446325 scopus 로고    scopus 로고
    • note
    • Because the terms are sometimes used differently, it may be useful to clarify our usage here. "Harmonic" refers to the potential energy surfaces in a given electronic state. The "simply displaced harmonic" model has parabolic free energy curves (F(τ) and F(x)) as well as parabolic potentials. The "shifted frequency harmonic" model is nonlinear and thus does not in general have parabolic free energy curves.
  • 65
    • 85086292018 scopus 로고    scopus 로고
    • note
    • s from solvation beyond the 10.1 Å shell surrounding the system cavity.
  • 67
    • 20544473258 scopus 로고    scopus 로고
    • note
    • We note that the quantum suppression is of the activation free energy and thus includes any entropie contribution to nuclear tunneling, and that it is not corrected for limitations of the solvent model.
  • 68
    • 85086291025 scopus 로고    scopus 로고
    • note
    • †.
  • 75
    • 20544454483 scopus 로고    scopus 로고
    • unpublished results
    • Jang, S., unpublished results.
    • Jang, S.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.