Chapter 17. References
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Chapter 17. References

Table of Contents

AM1
AM1 Elemental Parameter Sets
AM1 Frequencies
AM1-FS2
Ab initio vs. Semiempirical Methods
AMSOL Solvation Models
BFGS
BONDS
Cheybshev Expansion Method (CEM)
CG-DMS
CHN and CHAIN
Characterizing Transition States
C.I. Analytical Gradients
COSMO Solvation Model
Coulson Charges Method
DFP Method
Diagonalization
Half-electron
Kinetic Isotope Effect Calculations
Koopmans’ Theorem
LINDH
Localization
LTRD and NEWTON
MECI
MINDO3
MINDO3 Frequencies
MNDO
MNDO Elemental Parameter Sets
MNDO Frequencies
MNDOC
MNDO/d
NDDO/MC
PM3
PM6
Polarizability
Purification of the Density Matrix (PDM)
Reaction Path
RM1
SAM1
SAM1 Frequencies
Sign Matrix Method
Simulated Annealing
SINDO
THERMO
QN-DMS
ZINDO (INDO/S)

AM1

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

AM1 Elemental Parameter Sets

Al

M.J.S. Dewar and A.J. Holder. Organometallics. 1990. 9. 508.

B

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

Br

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

C

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

Cl

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

F

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

Ge

M.J.S. Dewar and C. Jie. Organometallics. 1989. 8. 1544.

H

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

Hg

M.J.S. Dewar and C. Jie. Organometallics. 1989. 9. 1547.

I

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

N

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

O

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

P

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

S

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

Si

M.J.S. Dewar and C. Jie. Organometallics. 1987. 6. 1486.

Sn

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

Zn

M.J.S. Dewar and K.M. Merz. Organometallics. 1988. 7. 522.

AM1 Frequencies

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

AM1-FS2

M. Foster and K. Sohlberg. Journal of Chemical Theory and Computation. 2010. 6. 2153.

Ab initio vs. Semiempirical Methods

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

AMSOL Solvation Models

G.D. Hawkins, C.J. Cramer, and D.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, D.G. Truhlar, S. Dapprich, R.D.J. Froese, M.C. Holthausen, Z. Liu, K. Mogi, S. Vyboishchikov, D.G. Musaev, and K. Morokuma. “Ethylene Polymerization by Zirconocene Catalysis”. American Chemical Society Symposium Series Volume 721: Transition State Modeling for Catalysis. D.G. Truhlar. K. Morokuma. Washington DC . 1999. 208-224.

D.M. Dolney, G.D. Hawkins, P. Winget, D.A. Liotard, C.J. Cramer, and D.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, and J.J.P. Stewart. J. Chem. Soc., Dalton. 1973. 838.

Cheybshev Expansion Method (CEM)

S. Goedecker and M. Teter. Phys. Rev. B. 1995. 51. 9455.

K. Bates, A. Daniels, and G. Scuseria. J. Chem. Phys.. 1998. 109. 3308.

CG-DMS

J. Millam and G. Scuseria. J. Chem. Phys.. 1997. 106. 5569.

A. Daniels, J. Millam, and G. Scuseria. J. Chem. Phys.. 1997. 107. 425.

A. Daniels and G. Scuseria. J. Chem. Phys.. 1999. 110. 1321.

CHN and CHAIN

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

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

Characterizing Transition States

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

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

C.I. Analytical Gradients

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

COSMO Solvation Model

A. Klamt and G. Schuurmann. J. Chem. Soc. Perkin 2. 1993. 799.

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

Coulson Charges Method

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

DFP Method

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

Diagonalization

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

Half-electron

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

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

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

Kinetic Isotope Effect Calculations

M.J.S. Dewar, G.P. Ford, D.J. Nelson, and 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, and P-A. Malmqvist. Chem. Phys. Lett.. 1995. 241. 423-428.

Localization

P.G. Perkins and 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, and J.J.P. Stewart. Faraday Trans. 2. 1972. 68. 1839-1846.

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

MINDO3

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

MINDO3 Frequencies

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

MNDO

M.J.S. Dewar and 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, and H.S. Rzepa. J. Comp. Chem.. 1981. 2. 433.

B

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

Be

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

Br

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

C

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

Cl (a)

M.J.S. Dewar, M.L. McKee, and H.S. Rzepa. J. Am. Chem. Soc.. 1978. 100. 3607.

Cl (b)

M.J.S. Dewar and H.S. Rzepa. J. Comp. Chem.. 1983. 4. 158.

F

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

Ge

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

H

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

Hg

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

I

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

N

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

O

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

P

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

Pb

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

S

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

Si

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

Sn

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

Zn

M.J.S. Dewar and K.M. Merz. Organometallics. 1986. 5. 1494.

MNDO Frequencies

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

MNDOC

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

MNDO/d

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

W. Thiel and 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, and G.M. Zhidomirov. J. Quant. Chem.. 1992. 44. 565.

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.

PM6

J.J.P. Stewart. J. Mol. Model. 2007. 13. 1173-1213.

Polarizability

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

Purification of the Density Matrix (PDM)

A. Palser and D. Manolopoulos. Phys. Rev. B. 1998. 58. 12704.

Reaction Path

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

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

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

A. Ralston and A. Certaine. Mathematical Methods for Digital Computer. A. Ralston. J. Wiley & Sons. New York . 1960.

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

RM1

Gerd B. Rocha, Ricardo O. Freire, Alfredo M. Simas, and J.J.P. Stewart. J. Comput.Chem.. 2006. 27. 1101-1111.

SAM1

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

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

SAM1 Frequencies

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

Sign Matrix Method

K. Nemeth and G. Scuseria. J. Chem. Phys.. 2000. 113. 6035.

Simulated Annealing

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

SINDO

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

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

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

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

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

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

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

THERMO

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

QN-DMS

X. Li, J. Millam, G. Scuseria, M. Frisch, and H. Schlegel. J. Chem. Phys.. 2003. 119. 7651.

ZINDO (INDO/S)

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

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

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

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

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

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

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

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

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