-
1
-
-
36849096194
-
-
E. Clementi, H. Kistenmacher and H. Popkie, J. Chem. Phys., 58 (1973) 2460; R. Esser, J. Tennyson and P.E.S. Wormer, Chem. Phys. Lett., 89 (1982) 223; J. Makarewicz and T.-K. Ha, J. Mol. Struct. (Theochem), 315 (1994) 149; V.S. Rao, A. Vijay and A.K. Chandra, Can. J. Chem., 74 (1996) 1072.
-
(1973)
J. Chem. Phys.
, vol.58
, pp. 2460
-
-
Clementi, E.1
Kistenmacher, H.2
Popkie, H.3
-
2
-
-
0001623241
-
-
E. Clementi, H. Kistenmacher and H. Popkie, J. Chem. Phys., 58 (1973) 2460; R. Esser, J. Tennyson and P.E.S. Wormer, Chem. Phys. Lett., 89 (1982) 223; J. Makarewicz and T.-K. Ha, J. Mol. Struct. (Theochem), 315 (1994) 149; V.S. Rao, A. Vijay and A.K. Chandra, Can. J. Chem., 74 (1996) 1072.
-
(1982)
Chem. Phys. Lett.
, vol.89
, pp. 223
-
-
Esser, R.1
Tennyson, J.2
Wormer, P.E.S.3
-
3
-
-
0041868999
-
-
E. Clementi, H. Kistenmacher and H. Popkie, J. Chem. Phys., 58 (1973) 2460; R. Esser, J. Tennyson and P.E.S. Wormer, Chem. Phys. Lett., 89 (1982) 223; J. Makarewicz and T.-K. Ha, J. Mol. Struct. (Theochem), 315 (1994) 149; V.S. Rao, A. Vijay and A.K. Chandra, Can. J. Chem., 74 (1996) 1072.
-
(1994)
J. Mol. Struct. (Theochem)
, vol.315
, pp. 149
-
-
Makarewicz, J.1
Ha, T.-K.2
-
4
-
-
0030172085
-
-
E. Clementi, H. Kistenmacher and H. Popkie, J. Chem. Phys., 58 (1973) 2460; R. Esser, J. Tennyson and P.E.S. Wormer, Chem. Phys. Lett., 89 (1982) 223; J. Makarewicz and T.-K. Ha, J. Mol. Struct. (Theochem), 315 (1994) 149; V.S. Rao, A. Vijay and A.K. Chandra, Can. J. Chem., 74 (1996) 1072.
-
(1996)
Can. J. Chem.
, vol.74
, pp. 1072
-
-
Rao, V.S.1
Vijay, A.2
Chandra, A.K.3
-
6
-
-
0003569570
-
-
Oxford University Press, New York
-
R.G. Paar and W. Yang, Density-Functional Theory of Atoms and Molecules; Oxford University Press, New York, 1989; R.M. Dreizler and E.K. Gross, Density Functional Theory, Springer, Berlin, 1990; J.K. Labanowski and J.W. Andzelm, Density Functional Methods in Chemistry. Springer, New York, 1991; J.M. Seminario and P. Politzer (Eds.), Modern Density Functional Theory A Tool for Chemistry, Elsevier, New York, 1995.
-
(1989)
Density-Functional Theory of Atoms and Molecules
-
-
Paar, R.G.1
Yang, W.2
-
7
-
-
0003398526
-
-
Springer, Berlin
-
R.G. Paar and W. Yang, Density-Functional Theory of Atoms and Molecules; Oxford University Press, New York, 1989; R.M. Dreizler and E.K. Gross, Density Functional Theory, Springer, Berlin, 1990; J.K. Labanowski and J.W. Andzelm, Density Functional Methods in Chemistry. Springer, New York, 1991; J.M. Seminario and P. Politzer (Eds.), Modern Density Functional Theory A Tool for Chemistry, Elsevier, New York, 1995.
-
(1990)
Density Functional Theory
-
-
Dreizler, R.M.1
Gross, E.K.2
-
8
-
-
0003442182
-
-
Springer, New York
-
R.G. Paar and W. Yang, Density-Functional Theory of Atoms and Molecules; Oxford University Press, New York, 1989; R.M. Dreizler and E.K. Gross, Density Functional Theory, Springer, Berlin, 1990; J.K. Labanowski and J.W. Andzelm, Density Functional Methods in Chemistry. Springer, New York, 1991; J.M. Seminario and P. Politzer (Eds.), Modern Density Functional Theory A Tool for Chemistry, Elsevier, New York, 1995.
-
(1991)
Density Functional Methods in Chemistry
-
-
Labanowski, J.K.1
Andzelm, J.W.2
-
9
-
-
0003622715
-
-
Elsevier, New York
-
R.G. Paar and W. Yang, Density-Functional Theory of Atoms and Molecules; Oxford University Press, New York, 1989; R.M. Dreizler and E.K. Gross, Density Functional Theory, Springer, Berlin, 1990; J.K. Labanowski and J.W. Andzelm, Density Functional Methods in Chemistry. Springer, New York, 1991; J.M. Seminario and P. Politzer (Eds.), Modern Density Functional Theory A Tool for Chemistry, Elsevier, New York, 1995.
-
(1995)
Modern Density Functional Theory A Tool for Chemistry
-
-
Seminario, J.M.1
Politzer, P.2
-
10
-
-
0001754568
-
-
B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 331, (1995) 215; B.S. Jursic, Chem Phys. Lett., 236 (1995) 202; B.S. Jursic, Int. J. Quant. Chem., 57 (1996) 213; B.S. Jursic, Int. J. Quant. Chem., 58 (1996) 41; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55.
-
(1995)
Int. J. Quant. Chem.
, vol.331
, pp. 215
-
-
Jursic, B.S.1
Zdravkovski, Z.2
-
11
-
-
0001754568
-
-
B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 331, (1995) 215; B.S. Jursic, Chem Phys. Lett., 236 (1995) 202; B.S. Jursic, Int. J. Quant. Chem., 57 (1996) 213; B.S. Jursic, Int. J. Quant. Chem., 58 (1996) 41; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55.
-
(1995)
Chem Phys. Lett.
, vol.236
, pp. 202
-
-
Jursic, B.S.1
-
12
-
-
0002822866
-
-
B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 331, (1995) 215; B.S. Jursic, Chem Phys. Lett., 236 (1995) 202; B.S. Jursic, Int. J. Quant. Chem., 57 (1996) 213; B.S. Jursic, Int. J. Quant. Chem., 58 (1996) 41; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55.
-
(1996)
Int. J. Quant. Chem.
, vol.57
, pp. 213
-
-
Jursic, B.S.1
-
13
-
-
0001970146
-
-
B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 331, (1995) 215; B.S. Jursic, Chem Phys. Lett., 236 (1995) 202; B.S. Jursic, Int. J. Quant. Chem., 57 (1996) 213; B.S. Jursic, Int. J. Quant. Chem., 58 (1996) 41; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55.
-
(1996)
Int. J. Quant. Chem.
, vol.58
, pp. 41
-
-
Jursic, B.S.1
-
14
-
-
0041936228
-
-
B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 331, (1995) 215; B.S. Jursic, Chem Phys. Lett., 236 (1995) 202; B.S. Jursic, Int. J. Quant. Chem., 57 (1996) 213; B.S. Jursic, Int. J. Quant. Chem., 58 (1996) 41; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55.
-
(1995)
J. Mol. Struct. (Theochem)
, vol.358
, pp. 145
-
-
Jursic, B.S.1
-
15
-
-
0004769909
-
-
B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 331, (1995) 215; B.S. Jursic, Chem Phys. Lett., 236 (1995) 202; B.S. Jursic, Int. J. Quant. Chem., 57 (1996) 213; B.S. Jursic, Int. J. Quant. Chem., 58 (1996) 41; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55.
-
(1996)
J. Mol. Struct. (Theochem)
, vol.365
, pp. 55
-
-
Jursic, B.S.1
-
16
-
-
0041433537
-
Computing transition state structures with density functional theory methods
-
J.M. Seminario (Ed.). Elsevier, New York
-
B.S. Jursic, Computing transition state structures with density functional theory methods. In: J.M. Seminario (Ed.). A Density Functional Theory Computational Study, Elsevier, New York, 1996, p. 706; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc., Perkin Trans 2, (1996) 697; B.S. Jursic, Chem Phys. Lett., 256 (1996) 603; B.S. Jursic, J. Chem. Phys., 104 (1996) 114; B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47.
-
(1996)
A Density Functional Theory Computational Study
, pp. 706
-
-
Jursic, B.S.1
-
17
-
-
0000652957
-
-
B.S. Jursic, Computing transition state structures with density functional theory methods. In: J.M. Seminario (Ed.). A Density Functional Theory Computational Study, Elsevier, New York, 1996, p. 706; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc., Perkin Trans 2, (1996) 697; B.S. Jursic, Chem Phys. Lett., 256 (1996) 603; B.S. Jursic, J. Chem. Phys., 104 (1996) 114; B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47.
-
(1995)
Chem. Phys. Lett.
, vol.244
, pp. 263
-
-
Jursic, B.S.1
-
18
-
-
0010805737
-
-
B.S. Jursic, Computing transition state structures with density functional theory methods. In: J.M. Seminario (Ed.). A Density Functional Theory Computational Study, Elsevier, New York, 1996, p. 706; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc., Perkin Trans 2, (1996) 697; B.S. Jursic, Chem Phys. Lett., 256 (1996) 603; B.S. Jursic, J. Chem. Phys., 104 (1996) 114; B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47.
-
(1995)
J. Mol. Struct. (Theochem)
, vol.357
, pp. 243
-
-
Jursic, B.S.1
-
19
-
-
37049091012
-
-
B.S. Jursic, Computing transition state structures with density functional theory methods. In: J.M. Seminario (Ed.). A Density Functional Theory Computational Study, Elsevier, New York, 1996, p. 706; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc., Perkin Trans 2, (1996) 697; B.S. Jursic, Chem Phys. Lett., 256 (1996) 603; B.S. Jursic, J. Chem. Phys., 104 (1996) 114; B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47.
-
(1995)
J. Chem. Soc., Perkin Trans. 2
, pp. 1223
-
-
Jursic, B.S.1
Zdravkovski, Z.2
-
20
-
-
0005396984
-
-
B.S. Jursic, Computing transition state structures with density functional theory methods. In: J.M. Seminario (Ed.). A Density Functional Theory Computational Study, Elsevier, New York, 1996, p. 706; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc., Perkin Trans 2, (1996) 697; B.S. Jursic, Chem Phys. Lett., 256 (1996) 603; B.S. Jursic, J. Chem. Phys., 104 (1996) 114; B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47.
-
(1996)
J. Comp. Chem.
, vol.17
, pp. 835
-
-
Jursic, B.S.1
-
21
-
-
0001132058
-
-
B.S. Jursic, Computing transition state structures with density functional theory methods. In: J.M. Seminario (Ed.). A Density Functional Theory Computational Study, Elsevier, New York, 1996, p. 706; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc., Perkin Trans 2, (1996) 697; B.S. Jursic, Chem Phys. Lett., 256 (1996) 603; B.S. Jursic, J. Chem. Phys., 104 (1996) 114; B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47.
-
(1996)
J. Chem. Soc., Perkin Trans 2
, pp. 697
-
-
Jursic, B.S.1
-
22
-
-
0030581027
-
-
B.S. Jursic, Computing transition state structures with density functional theory methods. In: J.M. Seminario (Ed.). A Density Functional Theory Computational Study, Elsevier, New York, 1996, p. 706; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc., Perkin Trans 2, (1996) 697; B.S. Jursic, Chem Phys. Lett., 256 (1996) 603; B.S. Jursic, J. Chem. Phys., 104 (1996) 114; B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47.
-
(1996)
Chem Phys. Lett.
, vol.256
, pp. 603
-
-
Jursic, B.S.1
-
23
-
-
0011439023
-
-
B.S. Jursic, Computing transition state structures with density functional theory methods. In: J.M. Seminario (Ed.). A Density Functional Theory Computational Study, Elsevier, New York, 1996, p. 706; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc., Perkin Trans 2, (1996) 697; B.S. Jursic, Chem Phys. Lett., 256 (1996) 603; B.S. Jursic, J. Chem. Phys., 104 (1996) 114; B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 114
-
-
Jursic, B.S.1
-
24
-
-
0002105694
-
-
B.S. Jursic, Computing transition state structures with density functional theory methods. In: J.M. Seminario (Ed.). A Density Functional Theory Computational Study, Elsevier, New York, 1996, p. 706; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc., Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc., Perkin Trans 2, (1996) 697; B.S. Jursic, Chem Phys. Lett., 256 (1996) 603; B.S. Jursic, J. Chem. Phys., 104 (1996) 114; B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47.
-
(1996)
J. Mol. Struct. (Theochem)
, vol.365
, pp. 47
-
-
Jursic, B.S.1
-
25
-
-
33744598767
-
-
K. Raghavachari, D.L. Strout, G.K. Odom, G.E. Scuseria, J.A. Pople, B.G. Johnson and O.M.W. Gill, Chem. Phys. Lett., 214 (1993) 357; B.G. Johnson, C.A. Gonzalez, P.M.W. Gill and J.A. Pople, Chem. Phys. Lett., 221 (1994) 100; J. Baker, J. Andzelm, M. Muir and P.R. Taylor, Chem. Phys. Lett., 237 (1995) 53; J. Baker, M. Muir and J. Andzelm, J. Chem. Phys., 102 (1995) 2063; B.S. Jursic, Chem. Phys. Lett., in press.; B.S. Jursic, J. Chem. Soc., Faraday Trans., in press.
-
(1993)
Chem. Phys. Lett.
, vol.214
, pp. 357
-
-
Raghavachari, K.1
Strout, D.L.2
Odom, G.K.3
Scuseria, G.E.4
Pople, J.A.5
Johnson, B.G.6
Gill, O.M.W.7
-
26
-
-
0001847037
-
-
K. Raghavachari, D.L. Strout, G.K. Odom, G.E. Scuseria, J.A. Pople, B.G. Johnson and O.M.W. Gill, Chem. Phys. Lett., 214 (1993) 357; B.G. Johnson, C.A. Gonzalez, P.M.W. Gill and J.A. Pople, Chem. Phys. Lett., 221 (1994) 100; J. Baker, J. Andzelm, M. Muir and P.R. Taylor, Chem. Phys. Lett., 237 (1995) 53; J. Baker, M. Muir and J. Andzelm, J. Chem. Phys., 102 (1995) 2063; B.S. Jursic, Chem. Phys. Lett., in press.; B.S. Jursic, J. Chem. Soc., Faraday Trans., in press.
-
(1994)
Chem. Phys. Lett.
, vol.221
, pp. 100
-
-
Johnson, B.G.1
Gonzalez, C.A.2
Gill, P.M.W.3
Pople, J.A.4
-
27
-
-
0002884010
-
-
K. Raghavachari, D.L. Strout, G.K. Odom, G.E. Scuseria, J.A. Pople, B.G. Johnson and O.M.W. Gill, Chem. Phys. Lett., 214 (1993) 357; B.G. Johnson, C.A. Gonzalez, P.M.W. Gill and J.A. Pople, Chem. Phys. Lett., 221 (1994) 100; J. Baker, J. Andzelm, M. Muir and P.R. Taylor, Chem. Phys. Lett., 237 (1995) 53; J. Baker, M. Muir and J. Andzelm, J. Chem. Phys., 102 (1995) 2063; B.S. Jursic, Chem. Phys. Lett., in press.; B.S. Jursic, J. Chem. Soc., Faraday Trans., in press.
-
(1995)
Chem. Phys. Lett.
, vol.237
, pp. 53
-
-
Baker, J.1
Andzelm, J.2
Muir, M.3
Taylor, P.R.4
-
28
-
-
36449005292
-
-
K. Raghavachari, D.L. Strout, G.K. Odom, G.E. Scuseria, J.A. Pople, B.G. Johnson and O.M.W. Gill, Chem. Phys. Lett., 214 (1993) 357; B.G. Johnson, C.A. Gonzalez, P.M.W. Gill and J.A. Pople, Chem. Phys. Lett., 221 (1994) 100; J. Baker, J. Andzelm, M. Muir and P.R. Taylor, Chem. Phys. Lett., 237 (1995) 53; J. Baker, M. Muir and J. Andzelm, J. Chem. Phys., 102 (1995) 2063; B.S. Jursic, Chem. Phys. Lett., in press.; B.S. Jursic, J. Chem. Soc., Faraday Trans., in press.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 2063
-
-
Baker, J.1
Muir, M.2
Andzelm, J.3
-
29
-
-
33744598767
-
-
in press.
-
K. Raghavachari, D.L. Strout, G.K. Odom, G.E. Scuseria, J.A. Pople, B.G. Johnson and O.M.W. Gill, Chem. Phys. Lett., 214 (1993) 357; B.G. Johnson, C.A. Gonzalez, P.M.W. Gill and J.A. Pople, Chem. Phys. Lett., 221 (1994) 100; J. Baker, J. Andzelm, M. Muir and P.R. Taylor, Chem. Phys. Lett., 237 (1995) 53; J. Baker, M. Muir and J. Andzelm, J. Chem. Phys., 102 (1995) 2063; B.S. Jursic, Chem. Phys. Lett., in press.; B.S. Jursic, J. Chem. Soc., Faraday Trans., in press.
-
Chem. Phys. Lett.
-
-
Jursic, B.S.1
-
30
-
-
33744598767
-
-
in press
-
K. Raghavachari, D.L. Strout, G.K. Odom, G.E. Scuseria, J.A. Pople, B.G. Johnson and O.M.W. Gill, Chem. Phys. Lett., 214 (1993) 357; B.G. Johnson, C.A. Gonzalez, P.M.W. Gill and J.A. Pople, Chem. Phys. Lett., 221 (1994) 100; J. Baker, J. Andzelm, M. Muir and P.R. Taylor, Chem. Phys. Lett., 237 (1995) 53; J. Baker, M. Muir and J. Andzelm, J. Chem. Phys., 102 (1995) 2063; B.S. Jursic, Chem. Phys. Lett., in press.; B.S. Jursic, J. Chem. Soc., Faraday Trans., in press.
-
J. Chem. Soc., Faraday Trans.
-
-
Jursic, B.S.1
-
31
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, GAUSSIAN 94, Revision B.3, Gaussian, Inc., Pittsburgh, PA, 1995.
-
(1995)
GAUSSIAN 94, Revision B.3
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Peng, C.Y.16
Ayala, P.Y.17
Chen, W.18
Wong, M.W.19
Andres, J.L.20
Replogle, E.S.21
Gomperts, R.22
Martin, R.L.23
Fox, D.J.24
Binkley, J.S.25
Defrees, D.J.26
Baker, J.27
Stewart, J.P.28
Head-Gordon, M.29
Gonzalez, C.30
Pople, J.A.31
more..
-
32
-
-
36549094943
-
-
J.A. Pople, M. Head-Gordon, D.J. Fox, K. Ragavachari and L.A. Curtiss, J. Chem. Phys., 90 (1989) 5622; L.A. Curtiss, C. Jones, G.W. Trucks, K. Raghavachari and J.A. Pople, J. Chem. Phys., 93 (1990) 2537.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 5622
-
-
Pople, J.A.1
Head-Gordon, M.2
Fox, D.J.3
Ragavachari, K.4
Curtiss, L.A.5
-
33
-
-
0000664876
-
-
J.A. Pople, M. Head-Gordon, D.J. Fox, K. Ragavachari and L.A. Curtiss, J. Chem. Phys., 90 (1989) 5622; L.A. Curtiss, C. Jones, G.W. Trucks, K. Raghavachari and J.A. Pople, J. Chem. Phys., 93 (1990) 2537.
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 2537
-
-
Curtiss, L.A.1
Jones, C.2
Trucks, G.W.3
Raghavachari, K.4
Pople, J.A.5
-
34
-
-
0041401966
-
-
L.A. Curtiss, K. Raghavachari, G.W. Trucks, J.A. Pople., J. Chem. Phys. 94 (1991) 7221.
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 7221
-
-
Curtiss, L.A.1
Raghavachari, K.2
Trucks, G.W.3
Pople, J.A.4
-
37
-
-
10644250257
-
-
P. Hohenberg and W. Kohn, Phys. Rev., 136 (1996) B864; W. Kohn and L.J. Sham, Phys. Rev., 140, A1133 (1965); J.C. Stater, Quantum Theory of Molecules and Solids, Vol. 4; The Self-Consistent Field for Molecular and Solids, McGraw-Hill, New York, 1974.
-
(1996)
Phys. Rev.
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
38
-
-
0042113153
-
-
P. Hohenberg and W. Kohn, Phys. Rev., 136 (1996) B864; W. Kohn and L.J. Sham, Phys. Rev., 140, A1133 (1965); J.C. Stater, Quantum Theory of Molecules and Solids, Vol. 4; The Self-Consistent Field for Molecular and Solids, McGraw-Hill, New York, 1974.
-
(1965)
Phys. Rev.
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
39
-
-
10644250257
-
-
McGraw-Hill, New York
-
P. Hohenberg and W. Kohn, Phys. Rev., 136 (1996) B864; W. Kohn and L.J. Sham, Phys. Rev., 140, A1133 (1965); J.C. Stater, Quantum Theory of Molecules and Solids, Vol. 4; The Self-Consistent Field for Molecular and Solids, McGraw-Hill, New York, 1974.
-
(1974)
Quantum Theory of Molecules and Solids, Vol. 4; The Self-Consistent Field for Molecular and Solids
, vol.4
-
-
Stater, J.C.1
-
42
-
-
0345491105
-
-
C. Lee, W. Yang and R.G. Parr, Phys. Rev. B, 37, (1988) 785; B. Miehlich, A. Savin, H. Soll and H. Preuss, Chem. Phys. Lett., 157 (1989) 200.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
43
-
-
0038596731
-
-
C. Lee, W. Yang and R.G. Parr, Phys. Rev. B, 37, (1988) 785; B. Miehlich, A. Savin, H. Soll and H. Preuss, Chem. Phys. Lett., 157 (1989) 200.
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 200
-
-
Miehlich, B.1
Savin, A.2
Soll, H.3
Preuss, H.4
-
46
-
-
0003422992
-
-
Gaussian, Inc., Pittsburgh, PA
-
J.B. Foresman and Æ. Frisch, Exploring Chemistry with Electronic Structure Methods, second edn, Gaussian, Inc., Pittsburgh, PA, 1996; Gaussian 94 User's Reference, Gaussian, Inc., Pittsburgh, PA, 1995.
-
(1996)
Exploring Chemistry with Electronic Structure Methods, Second Edn
-
-
Foresman, J.B.1
Frisch, Æ.2
-
47
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
J.B. Foresman and Æ. Frisch, Exploring Chemistry with Electronic Structure Methods, second edn, Gaussian, Inc., Pittsburgh, PA, 1996; Gaussian 94 User's Reference, Gaussian, Inc., Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94 User's Reference
-
-
-
48
-
-
0042936582
-
-
W.J. Albery, Ad. Phys. Org., 28 (1993) 139; R.A. Marcus, Science, 256 (1992) 1523; I.W.M. Smith, Nature, 256 (1992) 279.
-
(1993)
Ad. Phys. Org.
, vol.28
, pp. 139
-
-
Albery, W.J.1
-
49
-
-
0001641332
-
-
W.J. Albery, Ad. Phys. Org., 28 (1993) 139; R.A. Marcus, Science, 256 (1992) 1523; I.W.M. Smith, Nature, 256 (1992) 279.
-
(1992)
Science
, vol.256
, pp. 1523
-
-
Marcus, R.A.1
-
50
-
-
0027125765
-
-
W.J. Albery, Ad. Phys. Org., 28 (1993) 139; R.A. Marcus, Science, 256 (1992) 1523; I.W.M. Smith, Nature, 256 (1992) 279.
-
(1992)
Nature
, vol.256
, pp. 279
-
-
Smith, I.W.M.1
-
53
-
-
2342430094
-
-
C.C.J. Roothan, Rev. Mod. Phys., 23 (1951) 69; J.A. Pople and R.K. Nesbet, J. Chem. Phys., 22 (1959) 571; R. McWeeny and G. Dierksen, J. Chem. Phys., 49 (1968) 4852.
-
(1951)
Rev. Mod. Phys.
, vol.23
, pp. 69
-
-
Roothan, C.C.J.1
-
54
-
-
3342906428
-
-
C.C.J. Roothan, Rev. Mod. Phys., 23 (1951) 69; J.A. Pople and R.K. Nesbet, J. Chem. Phys., 22 (1959) 571; R. McWeeny and G. Dierksen, J. Chem. Phys., 49 (1968) 4852.
-
(1959)
J. Chem. Phys.
, vol.22
, pp. 571
-
-
Pople, J.A.1
Nesbet, R.K.2
-
55
-
-
0003508707
-
-
C.C.J. Roothan, Rev. Mod. Phys., 23 (1951) 69; J.A. Pople and R.K. Nesbet, J. Chem. Phys., 22 (1959) 571; R. McWeeny and G. Dierksen, J. Chem. Phys., 49 (1968) 4852.
-
(1968)
J. Chem. Phys.
, vol.49
, pp. 4852
-
-
McWeeny, R.1
Dierksen, G.2
-
56
-
-
6944251055
-
-
C. Møller and M.S. Plesset, Phys. Rev. 46 (1934) 618; M. Head-Gordon and T. Head-Gordon, Chem. Phys. Lett., 220 (1994) 122.
-
(1934)
Phys. Rev.
, vol.46
, pp. 618
-
-
Møller, C.1
Plesset, M.S.2
-
59
-
-
0030163355
-
-
and references therein
-
B.S. Jursic, Chem. Phys. Lett., 256 (1996) 213 and references therein.
-
(1996)
Chem. Phys. Lett.
, vol.256
, pp. 213
-
-
Jursic, B.S.1
|