-
1
-
-
0000454499
-
-
S.C. Foster, P. Misra, T.-Y.D. Lin, C.P. Damo, C.C. Carter, T.A. Miller, J. Phys. Chem. 92 (1988) 5914.
-
(1988)
J. Phys. Chem.
, vol.92
, pp. 5914
-
-
Foster, S.C.1
Misra, P.2
Lin, T.-Y.D.3
Damo, C.P.4
Carter, C.C.5
Miller, T.A.6
-
2
-
-
0041641312
-
-
X.M. Liu, C.P. Damo, T.-Y.D. Lin, S.C. Foster, P. Misra, L. Yu, T.A. Miller, J. Phys. Chem. 93 (1989) 2266.
-
(1989)
J. Phys. Chem.
, vol.93
, pp. 2266
-
-
Liu, X.M.1
Damo, C.P.2
Lin, T.-Y.D.3
Foster, S.C.4
Misra, P.5
Yu, L.6
Miller, T.A.7
-
10
-
-
0000857915
-
-
X.Q. Tan, J.M. Williamson, S.C. Foster, T.A. Miller, J. Phys. Chem. 97 (1993) 9311.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 9311
-
-
Tan, X.Q.1
Williamson, J.M.2
Foster, S.C.3
Miller, T.A.4
-
13
-
-
0034301425
-
-
C.C. Carter, J.R. Atwell, S. Gopalakrishnan, T.A. Miller, J. Phys. Chem. A 104 (2000) 9165.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 9165
-
-
Carter, C.C.1
Atwell, J.R.2
Gopalakrishnan, S.3
Miller, T.A.4
-
14
-
-
0000285390
-
-
C.J. Wang, L.G. Shemesh, W. Deng, M.D. Lilien, T.S. Dibble, J. Phys. Chem. A 103 (1999) 8207.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 8207
-
-
Wang, C.J.1
Shemesh, L.G.2
Deng, W.3
Lilien, M.D.4
Dibble, T.S.5
-
15
-
-
0034321091
-
-
C.J. Wang, W. Deng, L.G. Shemesh, M.D. Lilien, D.R. Katz, T.S. Dibble, J. Phys. Chem. A 104 (2000) 10368.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 10368
-
-
Wang, C.J.1
Deng, W.2
Shemesh, L.G.3
Lilien, M.D.4
Katz, D.R.5
Dibble, T.S.6
-
16
-
-
0037444488
-
-
S. Gopalakrishnan, C.C. Carter, L. Zu, V. Stakhursky, G. Tarczay, T.A. Miller, J. Chem. Phys. 118 (2003) 49-54.
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 49-54
-
-
Gopalakrishnan, S.1
Carter, C.C.2
Zu, L.3
Stakhursky, V.4
Tarczay, G.5
Miller, T.A.6
-
28
-
-
85031069642
-
-
note
-
s symmetry can be used to accelerate the calculations.
-
-
-
-
29
-
-
0000703066
-
-
J.B. Foresman, M. Head-Gordon, J.A. Pople, M.J. Frisch, J. Phys. Chem. 96 (1992) 135.
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 135
-
-
Foresman, J.B.1
Head-Gordon, M.2
Pople, J.A.3
Frisch, M.J.4
-
31
-
-
0003662632
-
-
Gaussian, Inc., Pittsburgh, PA
-
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barome, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98, Revision A.7
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery, J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barome, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Baboul, A.G.36
Stefanov, B.B.37
Liu, G.38
Liashenko, A.39
Piskorz, P.40
Komaromi, I.41
Gomperts, R.42
Martin, R.L.43
Fox, D.J.44
Keith, T.45
Al-Laham, M.A.46
Peng, C.Y.47
Nanayakkara, A.48
Gonzalez, C.49
Challacombe, M.50
Gill, P.M.W.51
Johnson, B.52
Chen, W.53
Wong, M.W.54
Andres, J.L.55
Gonzalez, C.56
Head-Gordon, M.57
Replogle, E.S.58
Pople, J.A.59
more..
-
32
-
-
85031066660
-
-
note
-
J.F. Stanton, J. Gauss, W.J. Lauderdale, J.D. Watts, R.J. Bartlett, ACES II, The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P.R. Taylor, the ABACUS integral derivative program written by T. Helgaker, H.J.Aa, Jensen, P. Jørgensen P.R. Taylor, and the PROPS property evaluation integral code of P.R. Taylor.
-
-
-
-
38
-
-
85031075748
-
-
note
-
Extensible Computational Chemistry Environment Basis Set Database, developed and ditributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, USA, and funded by the U.S. Department of Energy, http://www.emsl.pnl.gov:2080/forms/basisform.html.
-
-
-
-
40
-
-
85031069671
-
-
MacroModel 7.0 is a program suite from Schrodinger, Inc.
-
MacroModel 7.0 is a program suite from Schrodinger, Inc. http://www.schrodinger.com/Products/macromodel.html.
-
-
-
-
41
-
-
0021757436
-
-
S.J. Weiner, P.A. Kollman, D.A. Case, U.C. Singh, C. Ghio, G. Alagona, S. Profeta, P. Weiner, J. Am. Chem. Soc. 106 (1984) 765.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 765
-
-
Weiner, S.J.1
Kollman, P.A.2
Case, D.A.3
Singh, U.C.4
Ghio, C.5
Alagona, G.6
Profeta, S.7
Weiner, P.8
-
42
-
-
84988053694
-
-
S.J. Weiner, P.A. Kollman, D.T. Nguyen, D.A. Case, J. Computat. Chem. 7 (1986) 230.
-
(1986)
J. Computat. Chem.
, vol.7
, pp. 230
-
-
Weiner, S.J.1
Kollman, P.A.2
Nguyen, D.T.3
Case, D.A.4
-
43
-
-
0000772191
-
-
D.J. Tozer, N.C. Handy, R.D. Amos, J.A. Pople, R.H. Nobes, Y.M. Xie, H.F. Schaefer, Mol. Phys. 79 (1993) 777.
-
(1993)
Mol. Phys.
, vol.79
, pp. 777
-
-
Tozer, D.J.1
Handy, N.C.2
Amos, R.D.3
Pople, J.A.4
Nobes, R.H.5
Xie, Y.M.6
Schaefer, H.F.7
-
45
-
-
0000336295
-
-
T.M. Ramond, G.E. Davico, R.L. Schwartz, W.C. Lineberger, J. Chem. Phys. 112 (2000) 1158.
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 1158
-
-
Ramond, T.M.1
Davico, G.E.2
Schwartz, R.L.3
Lineberger, W.C.4
-
49
-
-
0034323359
-
-
N.D.K. Petraco, S.T. Brown, Y. Yamaguchi, H.F. Schaefer, J. Phys. Chem. A 104 (2000) 10165
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 10165
-
-
Petraco, N.D.K.1
Brown, S.T.2
Yamaguchi, Y.3
Schaefer, H.F.4
-
50
-
-
0000046602
-
-
N.D.K. Petraco, S.T. Brown, Y. Yamaguchi, H.F. Schaefer, J. Chem. Phys. 112 (2000) 3201.
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 3201
-
-
Petraco, N.D.K.1
Brown, S.T.2
Yamaguchi, Y.3
Schaefer, H.F.4
-
64
-
-
85031067040
-
-
note
-
DALTON an ab initio electronic structure program written by T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Agren, T. Andersen, K.L. Bak, V. Bakken, O. Christiansen, P. Dahle, E.K. Dalskov, T. Enevoldsen, B. Fernandez, H. Heiberg, H. Hettema, D. Johnsson, S. Kirpekar, R. Kobayashi, H. Koch, K.V. Mikkelsen, P. Norman, M.J. Packer, T. Saue, P.R. Taylor, O. Vantras.
-
-
-
-
65
-
-
0000397779
-
-
S.C. Foster, Y.-C. Hsu, C.P. Damo, X. Liu, C.-Y. Kung, T.A. Miller, J. Phys. Chem. 90 (1986) 6766.
-
(1986)
J. Phys. Chem.
, vol.90
, pp. 6766
-
-
Foster, S.C.1
Hsu, Y.-C.2
Damo, C.P.3
Liu, X.4
Kung, C.-Y.5
Miller, T.A.6
|