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Volumn 712, Issue , 1998, Pages 66-91

A Method of Hybrid Quantum-Classical Calculations for Large Organometallic-Metallobiochemical Systems: Applications to Iron Picket-Fence Porphyrin and Vitamin B12

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EID: 0042855432     PISSN: 00976156     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Article
Times cited : (6)

References (54)
  • 1
    • 0000474420 scopus 로고
    • Zerner, M. In: Reviews in Computational Chemistry; Lipkowitz, K. B.;. Boyd, D. B, Eds.; VCH, New York, 1991, Vol. 2, pp 313-365; ZINDO, A General Semiempirical Program Package; Dept. of Chemistry, The University of Florida, Gainsville, Florida 32611; in: Metal-Ligand Interactions: from Atoms, to Clusters, to Surfaces; Salahub, D. R.; Russo, N., Eds.; Kluwer, 1992, pp 101-123.
    • (1991) Reviews in Computational Chemistry Lipkowitz , vol.2 , pp. 313-365
    • Zerner, M.1
  • 2
    • 0346910621 scopus 로고
    • K. B.;. Boyd, D. B, Eds.; VCH, New York, ; Dept. of Chemistry, The University of Florida, Gainsville, Florida 32611; Metal-Ligand Interactions: from Atoms, to Clusters, to Surfaces; Salahub, D. R.; Russo, N., Eds.; Kluwer
    • Zerner, M. In: Reviews in Computational Chemistry; Lipkowitz, K. B.;. Boyd, D. B, Eds.; VCH, New York, 1991, Vol. 2, pp 313-365; ZINDO, A General Semiempirical Program Package; Dept. of Chemistry, The University of Florida, Gainsville, Florida 32611; in: Metal-Ligand Interactions: from Atoms, to Clusters, to Surfaces; Salahub, D. R.; Russo, N., Eds.; Kluwer, 1992, pp 101-123.
    • (1992) ZINDO, a General Semiempirical Program Package , pp. 101-123
  • 4
    • 0004151408 scopus 로고
    • ACS Monograph 177, Am. Chem. Soc., Washington
    • Burkert, U.; Allinger, N. L. Molecular Mechanics; ACS Monograph 177, Am. Chem. Soc., Washington, 1982; Bowen, J. P.; Allinger, N. L. In: Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B. Eds.; VCH, NY, 1991, Vol. 2, p. 81.
    • (1982) Molecular Mechanics
    • Burkert, U.1    Allinger, N.L.2
  • 5
    • 0002647913 scopus 로고
    • Lipkowitz, K. B.; Boyd, D. B. Eds.; VCH, NY
    • Burkert, U.; Allinger, N. L. Molecular Mechanics; ACS Monograph 177, Am. Chem. Soc., Washington, 1982; Bowen, J. P.; Allinger, N. L. In: Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B. Eds.; VCH, NY, 1991, Vol. 2, p. 81.
    • (1991) Reviews in Computational Chemistry , vol.2 , pp. 81
    • Bowen, J.P.1    Allinger, N.L.2
  • 9
    • 0003588032 scopus 로고
    • Plenum, New York
    • Bersuker, I. B. The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry; Plenum, New York, 1984; Fischer, G. Vibronic Coupling; Academic Press, London, 1984; Levin, A. A. Soviet Sc. Revs. B, Chemistry Revs.; Vol'pin, M. E. Ed.; Harwood, 1987, Vol. 9, p. 279; New J. Chem. 1993, 17, 31; Bersuker, I. B.; Polinger, V. Z. Vibronic Interactions in Molecules and Crystals; Springer, New York, 1989; Burdett, J. K. Molecular Shapes. Theoretical Models of Inorganic Stereochemistry; Wiley, New York, 1980.
    • (1984) The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry
    • Bersuker, I.B.1
  • 10
    • 0004267521 scopus 로고
    • Academic Press, London
    • Bersuker, I. B. The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry; Plenum, New York, 1984; Fischer, G. Vibronic Coupling; Academic Press, London, 1984; Levin, A. A. Soviet Sc. Revs. B, Chemistry Revs.; Vol'pin, M. E. Ed.; Harwood, 1987, Vol. 9, p. 279; New J. Chem. 1993, 17, 31; Bersuker, I. B.; Polinger, V. Z. Vibronic Interactions in Molecules and Crystals; Springer, New York, 1989; Burdett, J. K. Molecular Shapes. Theoretical Models of Inorganic Stereochemistry; Wiley, New York, 1980.
    • (1984) Vibronic Coupling
    • Fischer, G.1
  • 11
    • 0011691337 scopus 로고
    • Vol'pin, M. E. Ed.; Harwood
    • Bersuker, I. B. The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry; Plenum, New York, 1984; Fischer, G. Vibronic Coupling; Academic Press, London, 1984; Levin, A. A. Soviet Sc. Revs. B, Chemistry Revs.; Vol'pin, M. E. Ed.; Harwood, 1987, Vol. 9, p. 279; New J. Chem. 1993, 17, 31; Bersuker, I. B.; Polinger, V. Z. Vibronic Interactions in Molecules and Crystals; Springer, New York, 1989; Burdett, J. K. Molecular Shapes. Theoretical Models of Inorganic Stereochemistry; Wiley, New York, 1980.
    • (1987) Soviet Sc. Revs. B, Chemistry Revs. , vol.9 , pp. 279
    • Levin, A.A.1
  • 12
    • 0011691597 scopus 로고
    • Bersuker, I. B. The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry; Plenum, New York, 1984; Fischer, G. Vibronic Coupling; Academic Press, London, 1984; Levin, A. A. Soviet Sc. Revs. B, Chemistry Revs.; Vol'pin, M. E. Ed.; Harwood, 1987, Vol. 9, p. 279; New J. Chem. 1993, 17, 31; Bersuker, I. B.; Polinger, V. Z. Vibronic Interactions in Molecules and Crystals; Springer, New York, 1989; Burdett, J. K. Molecular Shapes. Theoretical Models of Inorganic Stereochemistry; Wiley, New York, 1980.
    • (1993) New J. Chem. , vol.17 , pp. 31
  • 13
    • 0003687377 scopus 로고
    • Springer, New York
    • Bersuker, I. B. The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry; Plenum, New York, 1984; Fischer, G. Vibronic Coupling; Academic Press, London, 1984; Levin, A. A. Soviet Sc. Revs. B, Chemistry Revs.; Vol'pin, M. E. Ed.; Harwood, 1987, Vol. 9, p. 279; New J. Chem. 1993, 17, 31; Bersuker, I. B.; Polinger, V. Z. Vibronic Interactions in Molecules and Crystals; Springer, New York, 1989; Burdett, J. K. Molecular Shapes. Theoretical Models of Inorganic Stereochemistry; Wiley, New York, 1980.
    • (1989) Vibronic Interactions in Molecules and Crystals
    • Bersuker, I.B.1    Polinger, V.Z.2
  • 14
    • 0003948919 scopus 로고
    • Wiley, New York
    • Bersuker, I. B. The Jahn-Teller Effect and Vibronic Interactions in Modern Chemistry; Plenum, New York, 1984; Fischer, G. Vibronic Coupling; Academic Press, London, 1984; Levin, A. A. Soviet Sc. Revs. B, Chemistry Revs.; Vol'pin, M. E. Ed.; Harwood, 1987, Vol. 9, p. 279; New J. Chem. 1993, 17, 31; Bersuker, I. B.; Polinger, V. Z. Vibronic Interactions in Molecules and Crystals; Springer, New York, 1989; Burdett, J. K. Molecular Shapes. Theoretical Models of Inorganic Stereochemistry; Wiley, New York, 1980.
    • (1980) Molecular Shapes. Theoretical Models of Inorganic Stereochemistry
    • Burdett, J.K.1
  • 20
  • 29
    • 0043064219 scopus 로고
    • The University of Texas
    • Bersuker, I. B.; Pearlman, R. S. In: Fifteenth Austin Symposium on Molecular Structure; The University of Texas, 1994, P5, p. 17; Bersuker, I. B.; Leong, M. K.; Boggs, J. E.; Pearlman, R. S. Proceedings of the First Electronic Computational Chemistry Conference; Bachrach, S. M.; Boyd, D. B.; Gray, S. K.; Hase, W.; Rzepa, M. S., Eds.; Rzepa, ARInternet, Landover, MD, 1995, Paper 8.
    • (1994) Fifteenth Austin Symposium on Molecular Structure , vol.P5 , pp. 17
    • Bersuker, I.B.1    Pearlman, R.S.2
  • 30
    • 0347541347 scopus 로고
    • Bachrach, S. M.; Boyd, D. B.; Gray, S. K.; Hase, W.; Rzepa, M. S., Eds.; Rzepa, ARInternet, Landover, MD, Paper 8
    • Bersuker, I. B.; Pearlman, R. S. In: Fifteenth Austin Symposium on Molecular Structure; The University of Texas, 1994, P5, p. 17; Bersuker, I. B.; Leong, M. K.; Boggs, J. E.; Pearlman, R. S. Proceedings of the First Electronic Computational Chemistry Conference; Bachrach, S. M.; Boyd, D. B.; Gray, S. K.; Hase, W.; Rzepa, M. S., Eds.; Rzepa, ARInternet, Landover, MD, 1995, Paper 8.
    • (1995) Proceedings of the First Electronic Computational Chemistry Conference
    • Bersuker, I.B.1    Leong, M.K.2    Boggs, J.E.3    Pearlman, R.S.4
  • 32
    • 0042062545 scopus 로고
    • Bersuker, I. B. Teor. i. Eksp. Khim. 1973, 9, 3-12; (English transl.: Theoret. & Exp. Chem. 1973, 9, 1-7).
    • (1973) Teor. I. Eksp. Khim. , vol.9 , pp. 3-12
    • Bersuker, I.B.1
  • 33
    • 0346280339 scopus 로고
    • English transl.
    • Bersuker, I. B. Teor. i. Eksp. Khim. 1973, 9, 3-12; (English transl.: Theoret. & Exp. Chem. 1973, 9, 1-7).
    • (1973) Theoret. & Exp. Chem. , vol.9 , pp. 1-7
  • 36
    • 84987593565 scopus 로고
    • Brandle, M.; Calzaferri, G. Helv. Chim. Acta 1993, 76, 924-951; Savary, F.; Weber, J.; Calzaferri, G. Phys. Chem. 1993, 97, 3722-27.
    • (1993) Helv. Chim. Acta , vol.76 , pp. 924-951
    • Brandle, M.1    Calzaferri, G.2
  • 37
  • 40
    • 0017800655 scopus 로고
    • Collman, J. P.; Brauman, J. I.; Rose, E.; Suslick, K. S. Proc. Natl. Acad. Sci. USA 1978, 75, 1052-55; Kim, Fettinger, K;. J.; Sessler, J. L.; Cyr, M.; Hugdahl, J.; Collman, J. P.; Ibers, J. A. J. Am. Chem. Soc. 1989, 111, 403-105; Collman, J. P.; Brauman, J. I.; Doxsee, K. M.; Halbert, T. R.; Bunnenberg, E.; Linder, R. IE.; LaMar, G. N.; Del Gaudio, J.; Lang, G.; Spartalian, K. J. Am. Chem. Soc. 1980, 102, 4182-92.
    • (1978) Proc. Natl. Acad. Sci. USA , vol.75 , pp. 1052-1055
    • Collman, J.P.1    Brauman, J.I.2    Rose, E.3    Suslick, K.S.4
  • 41
    • 0001551102 scopus 로고
    • Collman, J. P.; Brauman, J. I.; Rose, E.; Suslick, K. S. Proc. Natl. Acad. Sci. USA 1978, 75, 1052-55; Kim, Fettinger, K;. J.; Sessler, J. L.; Cyr, M.; Hugdahl, J.; Collman, J. P.; Ibers, J. A. J. Am. Chem. Soc. 1989, 111, 403-105; Collman, J. P.; Brauman, J. I.; Doxsee, K. M.; Halbert, T. R.; Bunnenberg, E.; Linder, R. IE.; LaMar, G. N.; Del Gaudio, J.; Lang, G.; Spartalian, K. J. Am. Chem. Soc. 1980, 102, 4182-92.
    • (1989) J. Am. Chem. Soc. , vol.111 , pp. 403-1105
    • Kim Fettinger, K.J.1    Sessler, J.L.2    Cyr, M.3    Hugdahl, J.4    Collman, J.P.5    Ibers, J.A.6
  • 44
    • 0347541346 scopus 로고    scopus 로고
    • Distributed by Tripos, Inc., 1699 S. Hanley Road, Suite 303, St. Louis, MO 63144
    • Distributed by Tripos, Inc., 1699 S. Hanley Road, Suite 303, St. Louis, MO 63144.
  • 46
    • 0038941711 scopus 로고
    • Lever, A. B. P.; Gray, H. B., Eds.; Part I; Addison-Wesley, London
    • Sheidt, W. R.; Gouterman, M. In: Iron Porphyrins; Lever, A. B. P.; Gray, H. B., Eds.; Part I; Addison-Wesley, London, 1983, p. 89.
    • (1983) Iron Porphyrins , pp. 89
    • Sheidt, W.R.1    Gouterman, M.2
  • 47
    • 0002611739 scopus 로고
    • Bersuker, I. B.; Stavrov, S. S. Coord. Chem. Revs. 1988, 88, 1-68; In: Light in Biology and Medicine; Douglas, R. H.; Moan, J.; Ronto, G., Eds.; Plenum, New York, 1991, Vol. 2; pp 357-365.
    • (1988) Coord. Chem. Revs. , vol.88 , pp. 1-68
    • Bersuker, I.B.1    Stavrov, S.S.2
  • 48
    • 0002611739 scopus 로고
    • Douglas, R. H.; Moan, J.; Ronto, G., Plenum, New York
    • Bersuker, I. B.; Stavrov, S. S. Coord. Chem. Revs. 1988, 88, 1-68; In: Light in Biology and Medicine; Douglas, R. H.; Moan, J.; Ronto, G., Eds.; Plenum, New York, 1991, Vol. 2; pp 357-365.
    • (1991) Light in Biology and Medicine , vol.2 , pp. 357-365
  • 50
    • 0041561320 scopus 로고    scopus 로고
    • Wavefunction, Inc., 18401 Von Karman Ave., Suite 370, Irvine, CA 92715
    • Spartan Release 4.1; Wavefunction, Inc., 18401 Von Karman Ave., Suite 370, Irvine, CA 92715.
    • Spartan Release 4.1
  • 54
    • 84855620601 scopus 로고
    • Dolphin, D. Ed.; Wiley, New York
    • 12; Dolphin, D. Ed.; Wiley, New York, 1982. Vols. I and II.
    • (1982) 12 , vol.1-2
    • Folders, K.1


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