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Volumn 107, Issue 13, 2003, Pages 2971-2977

Molecular dynamics study of solvation of Coumarin-314 at the water/air interface

Author keywords

[No Author keywords available]

Indexed keywords

AIR; ANISOTROPY; COMPUTER SIMULATION; ELECTRON TRANSITIONS; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; RELAXATION PROCESSES; TEMPERATURE; WATER;

EID: 0038732428     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021306q     Document Type: Article
Times cited : (28)

References (46)
  • 1
    • 0000911787 scopus 로고    scopus 로고
    • For recent review articles see, for example:, Benjamin, I. Chem. Rev. 1996, 96, 1449.
    • (1996) Chem. Rev. , vol.96 , pp. 1449
    • Benjamin, I.1
  • 30
    • 0037748857 scopus 로고
    • AMSOL 5.4.1; Semichem Inc. and Oxford University Press: Shawnee, KS, and New York
    • AMSOL 5.4.1. Hopkins, G. D. AMPAC 5.0; Semichem Inc. and Oxford University Press: Shawnee, KS, and New York, 1986.
    • (1986) AMPAC 5.0
    • Hopkins, G.D.1
  • 33
    • 0037748859 scopus 로고    scopus 로고
    • note
    • A parametrization similar to that used in the present study was employed in ref 7.
  • 36
    • 0037748863 scopus 로고    scopus 로고
    • note
    • 22 bond; the one presented here yields a closer agreeement with the experimental dipolar moment reported in ref 27.
  • 39
    • 0037748856 scopus 로고    scopus 로고
    • note
    • 0 is a characteristic time for the microscopic processes, typically ≈1 ps.
  • 40
    • 11444249857 scopus 로고    scopus 로고
    • note
    • Methods based on statistical sampling of transition pathways may be appropriate to determine the reaction coordinate. For a detailed discussion, see: Bolhius, P. G.; Dellago, C.; Chandler, D.; Geissler, P. Ann. Rev. Phys. Chem. 2002, 53, 291.
    • (2002) Ann. Rev. Phys. Chem. , vol.53 , pp. 291
    • Bolhius, P.G.1    Dellago, C.2    Chandler, D.3    Geissler, P.4
  • 41
    • 0038086498 scopus 로고    scopus 로고
    • note
    • The local coordinate system reported in ref 15 is slightly different from that adopted here. In particular, cos θ is measured with respect to the ζ direction, taken along the molecular transition dipole moment. Still, we believe that this difference should not preclude a direct comparison between simulation and SHG results.
  • 42
    • 0038086499 scopus 로고    scopus 로고
    • note
    • The relaxations present a bimodal character with initial decays lasting ≃ 200-300 fs.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.