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16

References

MNDO

  M.J.S. Dewar, W. Thiel. J. Am. Chem. Soc. 1977, 99, 4899.

MNDO Elemental Parameter Sets

Al L.P. Davis, R.M. Guidry, J.R. Williams, M.J.S. Dewar, H.S. Rzepa. J. Comp. Chem. 1981, 2, 433.

B M.J.S. Dewar, M.L. McKee. J. Am. Chem. Soc. 1977, 99, 5231.

Be M.J.S. Dewar, H.S. Rzepa. J. Am. Chem. Soc. 1978, 100, 777.

Br M.J.S. Dewar, E.F. Healy. J. Comp. Chem. 1983, 4, 542.

C M.J.S. Dewar, W. Thiel. J. Am. Chem. Soc. 1977, 99, 4907.

Cl (a)  M.J.S. Dewar, M.L. McKee, H.S. Rzepa. J. Am. Chem. Soc. 1978, 100, 3607.

  (b)  M.J.S. Dewar, H.S. Rzepa. J. Comp. Chem. 1983, 4, 158.

F M.J.S. Dewar, H.S. Rzepa. J. Am. Chem. Soc. 1978, 100, 58.

Ge M.J.S. Dewar, E.F. Healy, G.L. Grady. Organometallics 1987, 6, 186.

H M.J.S. Dewar, E.F. Thiel. J. Am. Chem. Soc. 1977, 99, 4907.

Hg M.J.S. Dewar, G.L Grady, K.M. Merz, J.J.P. Stewart. Organometallics 1985, 4, 1964.

I M.J.S. Dewar, E.F. Healy, J.J.P. Stewart. J. Comp. Chem. 1984, 5, 358.

N M.J.S. Dewar, W. Thiel. J. Am. Chem. Soc. 1977, 99, 4907.

O M.J.S. Dewar, W. Thiel. J. Am. Chem. Soc. 1977, 99, 4907.

P M.J.S. Dewar, M.J.S. Dewar, H.S. Rzepa. J. Am. Chem. Soc. 1978, 100, 3607.

Pb M.J.S. Dewar, M.K. Holloway, G.L. Grady, J.J.P. Stewart. Organometallics 1978, 4, 1985.

S M.J.S. Dewar, C.H. Reynolds. J. Comp. Chem. 1986, 7, 140.

Si M.J.S. Dewar, E.F. Healy, J.J.P. Stewart, J.E. Friedheim, G.L. Grady. Organometallics 1986, 5, 375.

Sn M.J.S. Dewar, G.L. Grady, J.J.P. Stewart. J. Am. Chem. Soc. 1984, 106, 6771.

Zn M.J.S. Dewar, K.M. Merz. Organometallics 1986, 5, 1494.

MNDOC

  W. Thiel. J. Am. Chem. Soc. 1981, 103, 1413.

MINDO3

  M.J.S. Dewar, R.C. Bingham, D.H. Lo. J. Am. Chem. Soc. 1975, 97, 1285.

AM1

  M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart. J. Am. Chem. Soc. 1985, 107, 3902-3909.

AM1 Elemental Parameter Sets

Al M.J.S. Dewar, A.J. Holder. Organometallics 1990, 9, 508.

B M.J.S. Dewar, C. Jie, E.G. Zoebisch. Organometallics 1988, 7, 513.

Br M.J.S. Dewar, E.G. Zoebisch. J. Mol. Struct. THEOCHEM 1988, 180, 1.

C M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart. J. Am. Chem. Soc. 1985, 107, 3902.

Cl M.J.S. Dewar, E.G. Zoebisch. J. Mol. Struct. THEOCHEM 1988, 180, 1.

F M.J.S. Dewar, E.G. Zoebisch. J. Mol. Struct. THEOCHEM 1988, 180, 1.

Ge M.J.S. Dewar, C. Jie. Organometallics 1989, 8, 1544.

H M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart. J. Am. Chem. Soc. 1985, 107, 3902.

Hg M.J.S. Dewar, C. Jie. Organometallics 1989, 9, 1547.

I M.J.S. Dewar, E.G. Zoebisch. J. Mol. Struct. THEOCHEM 1988, 180, 1.

N M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart. J. Am. Chem. Soc. 1985, 107, 3902.

O M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart. J. Am. Chem. Soc. 1985, 107, 3902.

P M.J.S. Dewar, C. Jie. J. Mol. Struct. THEOCHEM 1989, 187, 1.

S M.J.S. Dewar, Y.-C. Yuan. Inorganic Chemistry 1990, 29, 3881.

Si M.J.S. Dewar, C. Jie. Organometallics 1987, 6, 1486.

Sn M.J.S. Dewar, E.F. Healy, D.R. Kuhn, A.J. Holder. Organometallics 1991, 10, 431.

Zn M.J.S. Dewar, K.M. Merz. Organometallics 1988, 7, 522.

AM1 Frequencies

  A.J. Holder, E.F. Healy. J. Mol. Struct. THEOCHEM 1993, 23, 141.

Ab initio vs. Semiempirical Methods

  M.J.S. Dewar, D.M. Storch. J. Am. Chem. Soc. 1985, 107, 3898.

Amsol Solvation Models

  Gregory D. Hawkins, Christopher J. Cramer, Donald G. Truhlar. A Universal Quantum Mechanical Model for Solvation Free Energies Based on Gas-Phase Geometries. J. Phys. Chem. B 1998, 102, 3257-3271.

P.K. Das, D.W. Dockter, D.R. Fahey, D.E. Lauffer, G.D. Hawkins, J. Li, T. Zhu, C.J. Cramer, Donald G. Truhlar, S. Dapprich, R.D.J. Froese, M.C. Holthausen, Z. Liu, K. Mogi, S. Vyboishchikov, D.G. Musaev, K. Morokuma. Transition State Modeling for Catalysis American Chemical Society Symposium Series Volume 721 D.G. Truhlar and K. Morokuma, eds. Washington, DC: 1999, 208-224.

  Derek M. Dolney, Gregory D. Hawkins, Paul Winget, Daniel A. Liotard, Christopher J. Cramer, Donald G. Truhlar. A Universal Solvation Model Based on the Conductor-Like Screening Model. J. Comput. Chem. 2000, 21, 340.

BFGS

  D. Goldfarb. Math. Comput. 1970, 24, 23.

  D.F. Shanno. J. Opt. Theory Applic. 1985, 46, 87.

  D.F. Shanno. Math. Comput. 1970, 24, 647.

  R. Fletcher. Comput. J. 1970, 13, 317.

  C.G. Broyden. J. Inst. Math. Applic. 1970, 6, 222.

BONDS

  D.R. Armstrong, P.G. Perkins, J.J.P. Stewart. J. Chem. Soc., Dalton 1973, 838.

C.I. Analytical Gradients

  M.J.S. Dewar, D.A. Liotard. J. Mol. Struct. THEOCHEM 1990, 206 123.

CHN and CHAIN

  D.A. Liotard, J.P. Penot in Numerical Methods in the Study of Critical Phenomena, Springer-Verlag: Berlin 1981, p. 213.

  D.A. Liotard. Int. J. Quant. Chem. 1992, 44, 723.

Characterizing Transition States

  J.W. McIver, A. Komornicki. J. Am. Chem. Soc. 1972, 94, 2625.

  J.W. McIver, A. Komornicki. Chem. Phys. Lett. 1971, 10, 303.

COSMO Solvation Model

  A. Klamt, G. Schüürmann. J. Chem. Soc. Perkin Trans. 2 1993, 220, 799.

  A. Klamt. J. Phys. Chem. 1995, 99, 2224.

Coulson Charges Method

  J.A. Pople and D.L. Beveridge in Approximate Molecular Orbital Theory, McGraw-Hill: New York 1970, p. 67.

DFP Method

  R. Fletcher, M.J.D. Powell. Computer Journal 1963, 6, 163.

Diagonalization

  W.H. Press, B.P. Flannery, S.A. Teukolsky, W.T. Vettering, Numerical Recipes, The Art of Scientific Computing, Cambridge University Press: Cambridge 1986.

Half-electron

  M.J.S. Dewar, J.A. Hashmall, C.G. Venier. J. Am. Chem. Soc. 1968, 90, 1953.

  M.J.S. Dewar, N. Trinajstic. Chem. Comm. 1970, 646.

  M.J.S. Dewar, N. Trinajstic. J. Chem. Soc. (A) 1971, 1220.

Kinetic Isotope Effect Calculations

  M.J.S. Dewar, G.P. Ford, D.J. Nelson, H.S. Rzepa. J. Am. Chem. Soc. 1978, 100, 7832.

Koopmans' Theorem

  T. Koopmans. Physica 1 1970, 104.

LINDH

  R. Lindh, A. Bernhardsson, G. Karlstrom, P-A. Malmqvist. Chem. Phys. Lett. 1995, 241, 423-428.

Localization

  P.G. Perkins, J.J.P. Stewart. J. Chem. Soc., Faraday Trans. 2 1982, 78, 285.

LTRD and NEWTON

  D.A. Liotard. Int. J. Quant. Chem. 1992, 44, 723.

MECI

  D.R. Armstrong, R. Fortune, P.G. Perkins, J.J.P. Stewart. Faraday Trans. 2 1972, 68, 1839-1846.

  D.A. Liotard, A.J. Holder. J. Chem. Inf. Comput. Sci. 1999, 39, 587.

MINDO3 Frequencies

  M.J.S. Dewar, G.P. Ford. J. Am. Chem. Soc. 1972, 99, 1685.

MNDO Frequencies

  M.J.S. Dewar, G.P. Ford, M.L. McKee, H.S. Rzepa, W. Thiel, Y. Yamaguchi. J. Mol. Struct. 1978, 43, 135.

PM3

  J.J.P. Stewart. J. Comput.Chem. 1989, 10, 209.

  J.J.P. Stewart. J. Comput.Chem. 1989, 10, 221.

  J.J.P. Stewart. J. Comput.Chem. 1991, 12, 320.

Polarizability

KPOLAR

  H.A. Kurtz, J.J.P. Stewart, K.M. Dieter. J. Comput. Chem. 1990, 11, 82.

Reaction path definition and integration

  K. Fukui. J. Phys. Chem. 1970, 74, 4161.

  A. Tachibana, K. Fukui. J. Phys. Chem. 1978, 49, 321.

  K. Ishida, K. Morokuma, A. Komornicki. J. Chem. Phys. 1977, 66, 2153.

  A. Ralston, A. Certaine in Mathematical Methods for Digital Computer, A. Ralston, ed. J. Wiley & Sons: New York 1960.

  D.A. Liotard. Int. J. Quant. Chem. 1992, 44, 723.

SAM1

  M.J.S. Dewar, C. Jie, J. YU. Tetrahedron 1993, 49, 5003.

  A.J. Holder, R.D. Dennington, C. Jie. Tetrahedron 1994, 50, 627-638.

SAM1 Frequencies

  A.J. Holder, R.D. Dennington. J. Mol. Struct. THEOCHEM 1997, 401, 207.

Simulated Annealing

  F. Bockisch, D.A. Liotard, J.C. Rayez, B. Duguay. Int. J. Quant. Chem. 1992, 44, 619.

THERMO

  M.J.S. Dewar, G.P. Ford. J. Am. Chem. Soc. 1977, 99, 7822.

Other transtion metal semiempirical methods

MNDO/d

  W. Thiel, A.A. Voityuk. J. Mol. Struct. THEOCHEM 1994, 313, 141.

  W. Thiel, A.A. Voityuk. J. Phys. Chem. 1996, 100, 616.

  W. Thiel. Adv. Chem. Phys. 1996, 93, 703.

NDDO/MC

  M.J. Filatov, I.G. Zilberberg, G.M. Zhidomirov. J. Quant. Chem. 1992, 44, 565.

SINDO

  K. Jug, D.N. Nanda. Theor. Chim. Acta 1980, 57, 107.

  K. Jug. J. Org. Chem. 1983, 48, 1344.

  K. Jug, R. Iffert, J. Iffert. Intl. J. Quant. Chem. 1987, 32, 265.

  K. Jug, A. Poredda. J. Am. Chem. Soc. 1991, 113, 761.

  J. Li, C.D. Mello, K. Jug. J. Comput. Chem. 1992, 13, 85.

  J. Li, K. Jug. J. Comput. Chem. 1992, 13, 93.

  D.N. Nanda, K. Jug. Theor. Chim. Acta 1980, 57, 95.

ZINDO (INDO/S)

  W.P. Anderson, W.D. Edwards, M.C. Zerner. Inorg. Chem. 1986, 25, 2728.

  W.P. Anderson, T.R. Cundari, R.S. Drago, M.C. Zerner. Inorg. Chem. 1990, 29, 1.

  W.P. Anderson, T.R. Cundari, M.C. Zerner. Intl. J. Quant. Chem. 1991, 39, 31.

  A.D. Bacon, M.C. Zerner. Theor. Chim. Acta (Ber.) 1979, 53, 21.

  J.C. Culberson, P. Knappe, N. Rosch, M.C. Zerner. Theor. Chim. Acta 1987, 71, 21.

  M. Kotzian, N. Rosch, R.M. Pitzer, M.C. Zerner. Chem. Phys. Lett. 1989, 160, 160.

  J. Ridley, M.C. Zerner. Theor. Chim. Acta (Ber.) 1973, 32, 111.

  M.C. Zerner, G.H. Loew, R.H. Kirchner, U.T. Mueller-Westerhoff. J. Am. Chem. Soc. 1980, 102, 589.

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