-
1
-
-
84913589567
-
-
See, for example, (a) H. A. Carlson, T. B. Nguyen, M. Orozco, and W. L. Jorgensen, J. Comp. Chem., 14, 1240 (1993); (b) P. Cieplak and P. A. Kollman, ibid., 12, 1232 (1991); (c) K. Merz, ibid., 13, 749 (1993); (d) J. J. Urban and G. R. Famini, ibid., 14, 353 (1993); (e) listings of citations to other examples have appeared from time to time on the computational chemistry list (chemistry@osc.edu); see W. D. Cornell, September 26, 1994 (archives available via anonymous FTP at kekule.osc.edu).
-
(1993)
J. Comp. Chem.
, vol.14
, pp. 1240
-
-
Carlson, H.A.1
Nguyen, T.B.2
Orozco, M.3
Jorgensen, W.L.4
-
2
-
-
0001593717
-
-
See, for example, (a) H. A. Carlson, T. B. Nguyen, M. Orozco, and W. L. Jorgensen, J. Comp. Chem., 14, 1240 (1993); (b) P. Cieplak and P. A. Kollman, ibid., 12, 1232 (1991); (c) K. Merz, ibid., 13, 749 (1993); (d) J. J. Urban and G. R. Famini, ibid., 14, 353 (1993); (e) listings of citations to other examples have appeared from time to time on the computational chemistry list (chemistry@osc.edu); see W. D. Cornell, September 26, 1994 (archives available via anonymous FTP at kekule.osc.edu).
-
(1991)
J. Comp. Chem.
, vol.12
, pp. 1232
-
-
Cieplak, P.1
Kollman, P.A.2
-
3
-
-
84986531941
-
-
See, for example, (a) H. A. Carlson, T. B. Nguyen, M. Orozco, and W. L. Jorgensen, J. Comp. Chem., 14, 1240 (1993); (b) P. Cieplak and P. A. Kollman, ibid., 12, 1232 (1991); (c) K. Merz, ibid., 13, 749 (1993); (d) J. J. Urban and G. R. Famini, ibid., 14, 353 (1993); (e) listings of citations to other examples have appeared from time to time on the computational chemistry list (chemistry@osc.edu); see W. D. Cornell, September 26, 1994 (archives available via anonymous FTP at kekule.osc.edu).
-
(1993)
J. Comp. Chem.
, vol.13
, pp. 749
-
-
Merz, K.1
-
4
-
-
0001258077
-
-
See, for example, (a) H. A. Carlson, T. B. Nguyen, M. Orozco, and W. L. Jorgensen, J. Comp. Chem., 14, 1240 (1993); (b) P. Cieplak and P. A. Kollman, ibid., 12, 1232 (1991); (c) K. Merz, ibid., 13, 749 (1993); (d) J. J. Urban and G. R. Famini, ibid., 14, 353 (1993); (e) listings of citations to other examples have appeared from time to time on the computational chemistry list (chemistry@osc.edu); see W. D. Cornell, September 26, 1994 (archives available via anonymous FTP at kekule.osc.edu).
-
(1993)
J. Comp. Chem.
, vol.14
, pp. 353
-
-
Urban, J.J.1
Famini, G.R.2
-
5
-
-
84913589567
-
-
September 26
-
See, for example, (a) H. A. Carlson, T. B. Nguyen, M. Orozco, and W. L. Jorgensen, J. Comp. Chem., 14, 1240 (1993); (b) P. Cieplak and P. A. Kollman, ibid., 12, 1232 (1991); (c) K. Merz, ibid., 13, 749 (1993); (d) J. J. Urban and G. R. Famini, ibid., 14, 353 (1993); (e) listings of citations to other examples have appeared from time to time on the computational chemistry list (chemistry@osc.edu); see W. D. Cornell, September 26, 1994 (archives available via anonymous FTP at kekule.osc.edu).
-
(1994)
-
-
Cornell, W.D.1
-
6
-
-
0000354265
-
-
K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York
-
For some recent reviews of methods for the assignment of charges to atoms in molecules, see (a) S. Bachrach, In Reviews in Computational Chemistry, Vol. 5, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1994, p. 171; (b) K. Wiberg and P. Rablen, J. Comp. Chem., 14, 1504 (1993).
-
(1994)
Reviews in Computational Chemistry
, vol.5
, pp. 171
-
-
Bachrach, S.1
-
7
-
-
34250727254
-
-
For some recent reviews of methods for the assignment of charges to atoms in molecules, see (a) S. Bachrach, In Reviews in Computational Chemistry, Vol. 5, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1994, p. 171; (b) K. Wiberg and P. Rablen, J. Comp. Chem., 14, 1504 (1993).
-
(1993)
J. Comp. Chem.
, vol.14
, pp. 1504
-
-
Wiberg, K.1
Rablen, P.2
-
9
-
-
0345401784
-
-
For recent reviews, see R. F. W. Bader, Chem. Rev., 91, 893 (1991); R. F. W. Bader, P. L. A. Popelier, and T. A. Keith, Angew. Chem., Intl. Ed. Engl., 33, 620 (1994).
-
(1991)
Chem. Rev.
, vol.91
, pp. 893
-
-
Bader, R.F.W.1
-
10
-
-
33745145494
-
-
For recent reviews, see R. F. W. Bader, Chem. Rev., 91, 893 (1991); R. F. W. Bader, P. L. A. Popelier, and T. A. Keith, Angew. Chem., Intl. Ed. Engl., 33, 620 (1994).
-
(1994)
Angew. Chem., Intl. Ed. Engl.
, vol.33
, pp. 620
-
-
Bader, R.F.W.1
Popelier, P.L.A.2
Keith, T.A.3
-
11
-
-
0011083499
-
-
A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev., 88, 899 (1988).
-
(1988)
Chem. Rev.
, vol.88
, pp. 899
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
16
-
-
84986492477
-
-
(e) B. H. Besler, K. M. Merz, and P. A. Kollman, ibid., 11, 431 (1990).
-
(1990)
J. Comp. Chem.
, vol.11
, pp. 431
-
-
Besler, B.H.1
Merz, K.M.2
Kollman, P.A.3
-
17
-
-
0010002737
-
-
One such algorithm uses data from X-ray diffraction experiments to compute a molecular electrostatic potential to which charges are fit. See Z. Su, J. Comp. Chem., 14, 1036 (1993).
-
(1993)
J. Comp. Chem.
, vol.14
, pp. 1036
-
-
Su, Z.1
-
20
-
-
84986468508
-
-
R. J. Woods, M. Khalil, W. Pell, S. H. Moffat, and V. H. Smith, Jr., J. Comp. Chem., 11, 297 (1990).
-
(1990)
J. Comp. Chem.
, vol.11
, pp. 297
-
-
Woods, R.J.1
Khalil, M.2
Pell, W.3
Moffat, S.H.4
Smith Jr., V.H.5
-
21
-
-
85033818010
-
-
personal communication and the computational chemistry list (chemistry@osc.edu), September 1
-
R. Woods, personal communication and the computational chemistry list (chemistry@osc.edu), September 1, 1992 (archives available via anonymous FTP at kekule.osc.edu).
-
(1992)
-
-
Woods, R.1
-
22
-
-
0003495515
-
-
Prentice Hall, Englewood Cliffs, NJ
-
See, for example, B. S. Gottfried and J. Weisman, Introduction to Optimization Theory, Prentice Hall, Englewood Cliffs, NJ, 1973.
-
(1973)
Introduction to Optimization Theory
-
-
Gottfried, B.S.1
Weisman, J.2
-
23
-
-
0004236492
-
-
Baltimore, Johns Hopkins University Press
-
See, for example, (a) G. H. Golub and C. F. van Loan, Matrix Computations, 2nd ed., Baltimore, Johns Hopkins University Press, 1989; (b) C. L. Lawson and R. J. Hanson, Solving Least Squares Problems, Prentice Hall, Englewood Cliffs, NJ, 1974; (c) W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes, Cambridge University Press, Cambridge, UK, 1986.
-
(1989)
Matrix Computations, 2nd Ed.
-
-
Golub, G.H.1
Van Loan, C.F.2
-
24
-
-
0003476369
-
-
Prentice Hall, Englewood Cliffs, NJ
-
See, for example, (a) G. H. Golub and C. F. van Loan, Matrix Computations, 2nd ed., Baltimore, Johns Hopkins University Press, 1989; (b) C. L. Lawson and R. J. Hanson, Solving Least Squares Problems, Prentice Hall, Englewood Cliffs, NJ, 1974; (c) W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes, Cambridge University Press, Cambridge, UK, 1986.
-
(1974)
Solving Least Squares Problems
-
-
Lawson, C.L.1
Hanson, R.J.2
-
25
-
-
0003474751
-
-
Cambridge University Press, Cambridge, UK
-
See, for example, (a) G. H. Golub and C. F. van Loan, Matrix Computations, 2nd ed., Baltimore, Johns Hopkins University Press, 1989; (b) C. L. Lawson and R. J. Hanson, Solving Least Squares Problems, Prentice Hall, Englewood Cliffs, NJ, 1974; (c) W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes, Cambridge University Press, Cambridge, UK, 1986.
-
(1986)
Numerical Recipes
-
-
Press, W.H.1
Flannery, B.P.2
Teukolsky, S.A.3
Vetterling, W.T.4
-
26
-
-
3042524904
-
-
C. I. Bayly, P. Cieplak, W. D. Cornell, and P. A. Kollman, J. Phys. Chem., 97, 10269 (1993).
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 10269
-
-
Bayly, C.I.1
Cieplak, P.2
Cornell, W.D.3
Kollman, P.A.4
-
28
-
-
0021757426
-
-
M. M. Francl, R. F. Hout, Jr., and W. J. Hehre, J. Am. Chem. Soc., 106, 563 (1984).
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 563
-
-
Francl, M.M.1
Hout Jr., R.F.2
Hehre, W.J.3
-
29
-
-
84884501597
-
-
Gaussian, Inc., Pittsburgh, PA
-
M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian 92, revision C, Gaussian, Inc., Pittsburgh, PA, 1992.
-
(1992)
Gaussian 92, Revision C
-
-
Frisch, M.J.1
Trucks, G.W.2
Head-Gordon, M.3
Gill, P.M.W.4
Wong, M.W.5
Foresman, J.B.6
Johnson, B.G.7
Schlegel, H.B.8
Robb, M.A.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzalez, C.15
Martin, R.L.16
Fox, D.J.17
Defrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
-
30
-
-
85033823924
-
-
Wavefunction, Inc., Irvine, CA.
-
SPARTAN, Wavefunction, Inc., Irvine, CA.
-
Spartan
-
-
-
32
-
-
2442617487
-
-
(a) First-row elements: J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc., 102, 939 (1980);
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 939
-
-
Binkley, J.S.1
Pople, J.A.2
Hehre, W.J.3
-
33
-
-
0011965942
-
-
(b) second-row elements: W. J. Pietro, M. M. Francl, W. J. Hehre, D. J. Defrees, J. A. Pople, and J. S. Binkley, J. Am. Chem. Soc., 104, 5039 (1982).
-
(1982)
J. Am. Chem. Soc.
, vol.104
, pp. 5039
-
-
Pietro, W.J.1
Francl, M.M.2
Hehre, W.J.3
Defrees, D.J.4
Pople, J.A.5
Binkley, J.S.6
-
34
-
-
26844534384
-
-
R. Krishnan, M. J. Frisch, and J. A. Pople, J. Chem. Phys., 72, 650 (1980);
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650
-
-
Krishnan, R.1
Frisch, M.J.2
Pople, J.A.3
-
35
-
-
36549091139
-
-
(b) M. J. Frisch, J. S. Binkley, and J. A. Pople, J. Chem. Phys., 80, 3265 (1984).
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3265
-
-
Frisch, M.J.1
Binkley, J.S.2
Pople, J.A.3
-
36
-
-
13944269056
-
-
See M. M. Francl, J. Phys. Chem., 89, 428 (1985) and C. H. Douglass, Jr., D. A. Weil, P. A. Charlier, R. A. Eades, D. G. Truhlar, and D. A. Dixon, In Chemical Applications of Atomic and Molecular Potentials, P. Politzer and D. G. Truhlar, Eds., Plenum Press, New York, 1981.
-
(1985)
J. Phys. Chem.
, vol.89
, pp. 428
-
-
Francl, M.M.1
-
37
-
-
0003824417
-
-
P. Politzer and D. G. Truhlar, Eds., Plenum Press, New York
-
See M. M. Francl, J. Phys. Chem., 89, 428 (1985) and C. H. Douglass, Jr., D. A. Weil, P. A. Charlier, R. A. Eades, D. G. Truhlar, and D. A. Dixon, In Chemical Applications of Atomic and Molecular Potentials, P. Politzer and D. G. Truhlar, Eds., Plenum Press, New York, 1981.
-
(1981)
Chemical Applications of Atomic and Molecular Potentials
-
-
Douglass Jr., C.H.1
Weil, D.A.2
Charlier, P.A.3
Eades, R.A.4
Truhlar, D.G.5
Dixon, D.A.6
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