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Volumn 24, Issue 2, 2003, Pages 209-221

Hybrid QM/MM molecular dynamics simulations for an ionic SN2 reaction in the supercritical water: OH- + CH3Cl → CH3OH + Cl-

Author keywords

Density functional theory; Hybrid quantum mechanical molecular mechanical method; Real space grids; SN2 reaction; Supercritical water

Indexed keywords

ATOMS; DENSITY OF LIQUIDS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SOLVENTS; SUPERCRITICAL FLUIDS; WATER;

EID: 0037472679     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10134     Document Type: Article
Times cited : (24)

References (50)
  • 22
    • 0003682884 scopus 로고    scopus 로고
    • Combined quantum mechanical and molecular mechanical methods
    • American Chemical Society: Washington, DC
    • Gao, J.; Thompson, M. A. Combined Quantum Mechanical and Molecular Mechanical Methods; American Chemical Society: Washington, DC, 1998.
    • (1998)
    • Gao, J.1    Thompson, M.A.2
  • 48
    • 34250928962 scopus 로고
    • Born, M. Z. Phys 1920, 1, 45.
    • (1920) Phys , vol.1 , pp. 45
    • Born, M.Z.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.