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Volumn 401, Issue 3, 1997, Pages 267-277

Semiempirical MO methods: The middle ground in molecular modeling

Author keywords

Carbon (C H); Cyclopropylcarbinyl; Hydrogen bond donor; Porphyrin; Tautomerization

Indexed keywords


EID: 0001687003     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00028-6     Document Type: Article
Times cited : (18)

References (59)
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    • K.B. Lipkowitz, D.B. Boyd (Eds.), VCH, Chapter 8
    • (b) M.C. Zerner, in: K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 2, VCH, 1991, Chapter 8.
    • (1991) Reviews in Computational Chemistry , vol.2
    • Zerner, M.C.1
  • 9
    • 0004193646 scopus 로고
    • Revision 2, © Fujitsu Ltd.
    • Calculations were carried out using MOPAC 93, Revision 2, © Fujitsu Ltd., 1993.
    • (1993) MOPAC 93
  • 10
  • 11
    • 0345449191 scopus 로고
    • Version of MM2 implemented © Columbia University
    • Version of MM2 implemented in MACROMODEL, version 5.0, © Columbia University, 1995.
    • (1995) MACROMODEL, Version 5.0
  • 16
    • 0342310826 scopus 로고
    • Earlier ab initio calculations at the HF level gave results that were clearly at odds with experiment. See for example: B.A. Levi, E.S. Blurock, W.J. Hehre, J. Am. Chem. Soc. 101 (1979) 5537.
    • (1979) J. Am. Chem. Soc. , vol.101 , pp. 5537
    • Levi, B.A.1    Blurock, E.S.2    Hehre, W.J.3
  • 23
    • 85033123936 scopus 로고    scopus 로고
    • M.T. Bowers (Ed.), Academic Press, New York, 1979, Chapter 9
    • (b) D.H. Aue, M.T. Bowers, in: M.T. Bowers (Ed.), Gas Phase Ion Chemistry, vol. 2, Academic Press, New York, 1979, Chapter 9.
    • Gas Phase Ion Chemistry , vol.2
    • Aue, D.H.1    Bowers, M.T.2
  • 27
    • 0001621716 scopus 로고
    • and references cited therein
    • K. Jug, E. Fasold, J. Am. Chem. Soc. 109 (1987) 2263, and references cited therein.
    • (1987) J. Am. Chem. Soc. , vol.109 , pp. 2263
    • Jug, K.1    Fasold, E.2
  • 49
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    • AFOSR-TR-0072; Order No. AD-A290903, Gov. Rep. Announce. Index (U.S.)
    • (a) A.J. Holder, AFOSR-TR-0072; Order No. AD-A290903, Gov. Rep. Announce. Index (U.S.) 95 (1995).
    • (1995) , vol.95
    • Holder, A.J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.