-
1
-
-
84873055189
-
-
Wiley, New York
-
(a) W.J. Hehre, L. Radom. P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom, L.2
Schleyer, P.V.R.3
Pople, J.A.4
-
2
-
-
0011111831
-
-
Wavefunction, Inc., Irvine, California
-
(b) W.J. Hehre, Critical Assessment of Modern Electronic Structure Methods, Wavefunction, Inc., Irvine, California, 1995.
-
(1995)
Critical Assessment of Modern Electronic Structure Methods
-
-
Hehre, W.J.1
-
3
-
-
0003841229
-
-
Wavefunction, Inc., Irvine, California
-
(c) W.J. Hehre, Practical Strategies for Electronic Structure Calculations, Wavefunction, Inc., Irvine, California, 1995.
-
(1995)
Practical Strategies for Electronic Structure Calculations
-
-
Hehre, W.J.1
-
4
-
-
77956710818
-
Computing transition state structures with density functional theory methods
-
J.M. Seminario (Ed.), Elsevier, Amsterdam
-
B.S. Jursic, Computing transition state structures with density functional theory methods, in: J.M. Seminario (Ed.), Recent Developments and Applications of Modern Density Functional Theory, Elsevier, Amsterdam, 1996, p. 709.
-
(1996)
Recent Developments and Applications of Modern Density Functional Theory
, pp. 709
-
-
Jursic, B.S.1
-
28
-
-
0001847037
-
-
(a) B.G. Johnson, C.A. Gonzalez, P.M.W. Gill, J.A. Pople, Chem. Phys. Lett. 221 (1995) 100.
-
(1995)
Chem. Phys. Lett.
, vol.221
, pp. 100
-
-
Johnson, B.G.1
Gonzalez, C.A.2
Gill, P.M.W.3
Pople, J.A.4
-
29
-
-
0041717716
-
-
(b) J. Baker, J. Andzelm, M. Muir, P.R. Taylor, Chem. Phys. Lett. 237 (1995) 531.
-
(1995)
Chem. Phys. Lett.
, vol.237
, pp. 531
-
-
Baker, J.1
Andzelm, J.2
Muir, M.3
Taylor, P.R.4
-
37
-
-
0008306350
-
-
(c) H. Kwart, M.W. Brechbiel, R.M. Acheson, D.C. Ward, J. Am. Chem. Soc. 104 (1982) 4671.
-
(1982)
J Am Chem Soc
, vol.104
, pp. 4671
-
-
Kwart, H.1
Brechbiel, M.W.2
Acheson, R.M.3
Ward, D.C.4
-
38
-
-
0347362445
-
-
Indiana University, Bloomington, IN
-
J.J.P. Stewart, MOPAC, QCPE No. 455, Indiana University, Bloomington, IN, 1983.
-
(1983)
MOPAC, QCPE No. 455
, vol.455
-
-
Stewart, J.J.P.1
-
39
-
-
0842341771
-
-
M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart, J. Am. Chem. Soc. 107 (1985) 3902.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
40
-
-
0010922186
-
-
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, 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..
-
43
-
-
0038596731
-
-
(b) B. Mielich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 157 (1989) 200.
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 200
-
-
Mielich, B.1
Savin, A.2
Stoll, H.3
Preuss, H.4
-
44
-
-
0003685941
-
-
Quantum Theory of Molecular Solids, McGraw-Hill, New York
-
J.C. Slater, The self-consistent field for molecular solids, in: Quantum Theory of Molecular Solids, vol. 4, McGraw-Hill, New York, 1974.
-
(1974)
The Self-consistent Field for Molecular Solids
, vol.4
-
-
Slater, J.C.1
-
45
-
-
36549094943
-
-
(a) J.A. Pople, M. Head-Gordon, D.J. Fox, K. Raghavachari, L.A. Curtiss, J. Chem. Phys. 90 (1989) 5622.
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 5622
-
-
Pople, J.A.1
Head-Gordon, M.2
Fox, D.J.3
Raghavachari, K.4
Curtiss, L.A.5
-
46
-
-
0000664876
-
-
(b) L.A. Curtiss, C. Jones, G.W. Trucks, K. Raghavachari, 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
-
47
-
-
0041401966
-
-
(c) 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
-
52
-
-
26844534384
-
-
(b) R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72 (1980) 650.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
57
-
-
0001254713
-
-
(c) S.D. Kahn, W.J. Hehre, N.G. Rondan, K.N. Houk, J. Am. Chem. Soc. 107 (1985) 8291.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 8291
-
-
Kahn, S.D.1
Hehre, W.J.2
Rondan, N.G.3
Houk, K.N.4
-
58
-
-
0346731994
-
-
(d) M.J.S. Dewar, K.M. Merz, J.J.P. Stewart, J. Chem. Soc., Chem. Commun., (1985) 185.
-
(1985)
J. Chem. Soc., Chem. Commun.,
, pp. 185
-
-
Dewar, M.J.S.1
Merz, K.M.2
Stewart, J.J.P.3
-
63
-
-
0004032955
-
-
J.K. Kochi (Ed.), Wiley, New York
-
H.E. O'Neal, S.W. Benson, in: J.K. Kochi (Ed.), Free Radicals, vol. 2, Wiley, New York, 1973.
-
(1973)
Free Radicals
, vol.2
-
-
O'Neal, H.E.1
Benson, S.W.2
-
64
-
-
0346101423
-
-
W.R. Roth, Chimia, 229 (1966) 20.
-
(1966)
Chimia
, vol.229
, pp. 20
-
-
Roth, W.R.1
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