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Volumn 182, Issue 2-3, 1994, Pages 237-248

Optimization of the cavity size for ab initio MST-SCRF calculations of monovalent ions

Author keywords

[No Author keywords available]

Indexed keywords


EID: 21744435014     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/0301-0104(94)00029-8     Document Type: Article
Times cited : (88)

References (72)
  • 15
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    • A combinedab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl? exchange reaction and gas phase protonation of polyethers
    • (1986) Journal of Computational Chemistry , vol.7 , pp. 7
    • Singh1    Kollman2
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    • 84962333863 scopus 로고
    • Version modified by J. Bofill and S. Olivella, 1990, and F.J. Luque and M. Orozco, 1993
    • (1984) QCPE Bull , vol.4 , pp. 109
    • Stewart1
  • 54
    • 0342877286 scopus 로고
    • Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acid
    • (1982) The Journal of Physical Chemistry , vol.82 , pp. 592
    • Momany1
  • 64
    • 84962393652 scopus 로고
    • Electrostatic solvent effects on the electronic structure of ground and excited states of molecules: Applications of a cavity model based upon a finite element method
    • (1993) Journal of Computational Chemistry , vol.14 , pp. 253
    • Fox1    Rösch2    Zauhar3
  • 69
    • 0004117434 scopus 로고
    • R. Cammi, R. Bonaccorsi, J. Tomasi, Department of Chemistry, University of Toronto, Ontario, Canada, Version modified by
    • (1987) MonsterGauss
    • Peterson1    Poirier2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.