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Volumn 112, Issue 7, 2000, Pages 3227-3235

A quantum mechanical-Poisson-Boltzmann equation approach for studying charge flow between ions and a dielectric continuum

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EID: 0001685659     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480497     Document Type: Article
Times cited : (11)

References (62)
  • 34
    • 85037504334 scopus 로고    scopus 로고
    • The energy differences are assumed to be electrostatic in origin, hence the corresponding free energies are reduced by a factor of 1/2
    • The energy differences are assumed to be electrostatic in origin, hence the corresponding free energies are reduced by a factor of 1/2.
  • 38
    • 0346437668 scopus 로고    scopus 로고
    • Pennsylvania State University
    • A. Mukherjee, Pennsylvania State University, 1996.
    • (1996)
    • Mukherjee, A.1
  • 51
    • 85037494179 scopus 로고    scopus 로고
    • note
    • 0 in Eq. (11) because it is at a dielectric interface and consequently, its electric field is damped by the dielectric.
  • 52
    • 85037496518 scopus 로고    scopus 로고
    • note
    • The RF surface charge density is an alternative representation of the polarization of the continuum dielectric media, hence, as soon as is found its interaction "substitutes" the dielectric constant. Hence, the dielectric constant disappears from the expression for the electric field due to CT charge density.
  • 54
    • 85037509564 scopus 로고    scopus 로고
    • note
    • The magnitude and location of the CT charge density is basically determined by the magnitude and location of the RF charge density, which in turn, is the largest on atoms with the largest partial charges. Thus, by placing CT charge density only on atoms with large partial atomic charges is a good zeroth order approximation and a straightforward thing to do for small ions. Alternatively, CT charge densities can be obtained variationally by minimizing the interaction energy between the CT with RF and solute charge densities [Eq. (17)].
  • 59
    • 85037494180 scopus 로고    scopus 로고
    • A recent comparison between ab initio (MP2) and semiempirical calculations showed that the amount of CT is slightly overestimated by PM3 semiempirical calculations, while AMI is in good accord (Ref. 13)
    • A recent comparison between ab initio (MP2) and semiempirical calculations showed that the amount of CT is slightly overestimated by PM3 semiempirical calculations, while AMI is in good accord (Ref. 13).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.