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Volumn 110, Issue 30, 2006, Pages 14950-14955

Molecular simulations of outersphere reorganization energies in polar and quadrupolar solvents. the case of intramolecular electron and hole transfer

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTRON MOBILITY; ELECTROSTATICS; HOLE MOBILITY; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PERMITTIVITY; POLARIZATION;

EID: 33748328156     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp061069h     Document Type: Article
Times cited : (15)

References (65)
  • 32
    • 84906404570 scopus 로고    scopus 로고
    • SP PCM calculations (solvent = water or dichloroethane or tetrahydrofuran) using the geometries from corresponding gas-phase computations
    • SP PCM calculations (solvent = water or dichloroethane or tetrahydrofuran) using the geometries from corresponding gas-phase computations.
  • 33
    • 84906389872 scopus 로고    scopus 로고
    • Option for specifying the solvent
    • Section
    • Section "OPTION FOR SPECIFYING THE SOLVENT' in Gaussian 03 manual, see http://www.Gaussian.com/g_ur/k_scrf.htm.
    • Gaussian 03 Manual
  • 43
    • 84906375899 scopus 로고    scopus 로고
    • 2 molecules). For solute B the values of the cell edges being approximately 38.0, 42.0, and 46.5 Å (550 DCE molecules) ; 38.0, 42.0, and 47.2 Å (550 THF molecules)
    • 2 molecules). For solute B the values of the cell edges being approximately 38.0, 42.0, and 46.5 Å (550 DCE molecules) ; 38.0, 42.0, and 47.2 Å (550 THF molecules).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.