-
6
-
-
0003442182
-
-
Labanowski J., and Andzelm J. (Eds), Springer, New York
-
In: Labanowski J., and Andzelm J. (Eds). Density Functional Methods in Chemistry (1991), Springer, New York
-
(1991)
Density Functional Methods in Chemistry
-
-
-
8
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh PA
-
Frisch M.J., Trucks G.W., Schlegel H.B., Gill P.M.W., Johnson B.G., Robb M.A., Cheeseman J.R., Keith T., Petersson G.A., Montgomery J.A., Raghavachari K., Al-Laham M.A., Zakrzewski V.G., Ortiz J.V., Foresman J.B., Peng C.Y., Ayala P.Y., Chen W., Wong M.W., Andres J.L., Replogle E.S., Gomperts R., Martin R.L., Fox D.J., Binkley J.S., Defrees D.J., Baker J., Stewart J.P., Head-Gordon M., Gonzalez C., and Pople J.A. Gaussian 94, Revision B.3 (1995), Gaussian, Inc., Pittsburgh PA
-
(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..
-
21
-
-
36549094943
-
-
Pople J.A., Head-Gordon M., Fox D.J., Raghavachari K., and Curtiss L.A. J. Phys. Chem. 90 (1989) 5622
-
(1989)
J. Phys. Chem.
, vol.90
, pp. 5622
-
-
Pople, J.A.1
Head-Gordon, M.2
Fox, D.J.3
Raghavachari, K.4
Curtiss, L.A.5
-
22
-
-
0000664876
-
-
Curtiss L.A., Jones C., Trucks G.W., Raghavachari K., and Pople J.A. 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
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
Frisch M.J., Frisch E., and Foresman J.B. Gaussian 94 User's Reference (1995), Gaussian, Inc., Pittsburgh, PA
-
(1995)
Gaussian 94 User's Reference
-
-
Frisch, M.J.1
Frisch, E.2
Foresman, J.B.3
-
35
-
-
0003422992
-
-
Gaussian, Inc., Pittsburgh, PA
-
Foresman J.B., and Frisch Æ. Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian (1993), Gaussian, Inc., Pittsburgh, PA
-
(1993)
Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian
-
-
Foresman, J.B.1
Frisch, Æ.2
-
40
-
-
0003662253
-
-
Oxford University Press, London
-
Bell R.P. Acid-Base Catalysis (1941), Oxford University Press, London 85
-
(1941)
Acid-Base Catalysis
, pp. 85
-
-
Bell, R.P.1
-
48
-
-
0003956918
-
-
McGraw-Hill, New York
-
nd Ed. (1970), McGraw-Hill, New York 355
-
(1970)
nd Ed.
, pp. 355
-
-
Hammett, L.P.1
-
52
-
-
77956710818
-
Computing Transition State Structures with Density Functional Theory Methods, IN
-
Seminario J.M. (Ed), Elsevier, Amsterdam
-
Jursic B.S. Computing Transition State Structures with Density Functional Theory Methods, IN. In: Seminario J.M. (Ed). Recent Developments and Applications of Modern Density Functional Theory (1996), Elsevier, Amsterdam 709
-
(1996)
Recent Developments and Applications of Modern Density Functional Theory
, pp. 709
-
-
Jursic, B.S.1
-
62
-
-
0001431384
-
-
Ruiz-Lopez M.F., Assfeld X., Garc'a J.I., Mayoral J.A., and Salvetella L. J. Am. Chem. Soc. 115 (1993) 8780
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 8780
-
-
Ruiz-Lopez, M.F.1
Assfeld, X.2
Garc'a, J.I.3
Mayoral, J.A.4
Salvetella, L.5
-
67
-
-
77956700295
-
-
The bond orders are computed by computational routine included in SPARTAN. SPARTAN version 4.0 Wavefunction, Inc, 18401 Von Karman Ave, 370, Irvine, CA92715 U.S.A
-
The bond orders are computed by computational routine included in SPARTAN. SPARTAN version 4.0 Wavefunction, Inc., 18401 Von Karman Ave., #370, Irvine, CA92715 U.S.A.
-
-
-
-
68
-
-
0000088915
-
-
For an excellent discussion on the use of bond orders, see
-
For an excellent discussion on the use of bond orders, see. Lendvay G. J. Phys. Chem. 98 (1994) 6098
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 6098
-
-
Lendvay, G.1
-
86
-
-
0001261240
-
-
For an excellent review of the application of theory for study of cyclobutene ring opening, see
-
For an excellent review of the application of theory for study of cyclobutene ring opening, see. Dolbier Jr. W.R., Koroniak H., Houk K.N., and Sueu C. Acc. Chem. Res. 29 (1996) 471
-
(1996)
Acc. Chem. Res.
, vol.29
, pp. 471
-
-
Dolbier Jr., W.R.1
Koroniak, H.2
Houk, K.N.3
Sueu, C.4
-
95
-
-
0001280856
-
-
Dolbier Jr. W.R., Korniak H., Burton D.J., Heinze P.L., Baily A.R., Shaw G.S., and Hansen S.W. J. Am. Chem. Soc. 106 (1984) 1871
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 1871
-
-
Dolbier Jr., W.R.1
Korniak, H.2
Burton, D.J.3
Heinze, P.L.4
Baily, A.R.5
Shaw, G.S.6
Hansen, S.W.7
-
106
-
-
77956660004
-
-
to be published
-
B. S. Jursic, to be published.
-
-
-
Jursic, B.S.1
-
109
-
-
0004032955
-
-
Kochi J.E. (Ed), J. Wiley, New York, NY
-
Poutsman M.L. In: Kochi J.E. (Ed). Free Radicals Vol. II (1973), J. Wiley, New York, NY
-
(1973)
Free Radicals
, vol.II
-
-
Poutsman, M.L.1
-
114
-
-
3142572041
-
-
Kochi J.K. (Ed), Wiley, New York
-
Martin J.C., and IN. In: Kochi J.K. (Ed). Free Radicals Vol. II (1973), Wiley, New York 493
-
(1973)
Free Radicals
, vol.II
, pp. 493
-
-
Martin, J.C.1
IN2
-
122
-
-
77956695259
-
-
Kochi J.K. (Ed), J. Wiley, New York, NY
-
Wilt J.W. In: Kochi J.K. (Ed). Free Radicals Vol I (1973), J. Wiley, New York, NY 432
-
(1973)
Free Radicals
, vol.I
, pp. 432
-
-
Wilt, J.W.1
-
130
-
-
0001360724
-
-
Johnson L.J., Lusztyk J., Wayner D.D.M., Abeywickreyman A.N., Beckwith A.L., Scaiano J.C., and Ingold K.U. J. Am. Chem. Soc. 107 (1985) 4594
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 4594
-
-
Johnson, L.J.1
Lusztyk, J.2
Wayner, D.D.M.3
Abeywickreyman, A.N.4
Beckwith, A.L.5
Scaiano, J.C.6
Ingold, K.U.7
-
131
-
-
0003484549
-
-
Olah G.A., and Schleyer P.v.R. (Eds), J. Wiley, New York, NY
-
In: Olah G.A., and Schleyer P.v.R. (Eds). Carbonium Ions (1973), J. Wiley, New York, NY
-
(1973)
Carbonium Ions
-
-
-
138
-
-
77956682442
-
-
to be published
-
B. S. Jursic, to be published.
-
-
-
Jursic, B.S.1
-
139
-
-
84873055189
-
-
J. Wiley, New York, NY
-
Hehre W.J., Radom L., Schleyer P.v.R., and Pople J.A. Ab Initio Molecular Orbital Theory (1986), J. Wiley, New York, NY
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom, L.2
Schleyer, P.v.R.3
Pople, J.A.4
-
140
-
-
0000172438
-
-
Pople J.A., Krishnan R., Schlegel H.B., DeFrees D., Binkley J.S., Frish M.J., Whiteside R.F., and Hehre W.J. Int. J. Quantum Chem., Symp. 15 (1981) 269
-
(1981)
Int. J. Quantum Chem., Symp.
, vol.15
, pp. 269
-
-
Pople, J.A.1
Krishnan, R.2
Schlegel, H.B.3
DeFrees, D.4
Binkley, J.S.5
Frish, M.J.6
Whiteside, R.F.7
Hehre, W.J.8
-
141
-
-
0004169339
-
-
Cornell University Press, Ithaca, New York, NY
-
nd Ed. (1969), Cornell University Press, Ithaca, New York, NY
-
(1969)
nd Ed.
-
-
Ingold, C.K.1
-
147
-
-
77956692589
-
-
Academic Press, New York, NY
-
Snyder J.P. Nonbenzoid Aromatics Vol. 1 (1969), Academic Press, New York, NY
-
(1969)
Nonbenzoid Aromatics
, vol.1
-
-
Snyder, J.P.1
|