-
3
-
-
84884660117
-
-
York University, Centre for Research in Experimental Space Science, Toronto
-
+ Red System; York University, Centre for Research in Experimental Space Science, Toronto, 1971.
-
(1971)
+ Red System
-
-
Brocklehurst, B.1
Hebert, G.R.2
Innanen, S.H.3
Seel, R.M.4
Nicholls, R.W.5
-
4
-
-
84884660117
-
-
York University, Centre for Research in Experimental Space Science, Toronto
-
+ Red System; York University, Centre for Research in Experimental Space Science, Toronto, 1972.
-
(1972)
+ Red System
-
-
Brocklehurst, B.1
Hebert, G.R.2
Innanen, S.H.3
Seel, R.M.4
Nicholls, R.W.5
-
5
-
-
0001601282
-
-
Nadler, I.; Reisler, H.; Wittig, C. Chem. Phys. Lett. 1984, 103, 451.
-
(1984)
Chem. Phys. Lett.
, vol.103
, pp. 451
-
-
Nadler, I.1
Reisler, H.2
Wittig, C.3
-
6
-
-
0000231218
-
-
Nadler, I.; Mahgerefteh, D.; Reisler, H.; Wittig, C. J. Chem. Phys. 1985, 82, 3885.
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 3885
-
-
Nadler, I.1
Mahgerefteh, D.2
Reisler, H.3
Wittig, C.4
-
7
-
-
33646251503
-
-
Casavecchia, P.; Balucani, N.; Cartechini, L.; Capozza, G.; Bergeat, A.; Volpi, G. G. Faraday Discuss. 2001, 27, 119.
-
(2001)
Faraday Discuss.
, vol.27
, pp. 119
-
-
Casavecchia, P.1
Balucani, N.2
Cartechini, L.3
Capozza, G.4
Bergeat, A.5
Volpi, G.G.6
-
9
-
-
0000639649
-
-
Goldfield, E. M.; Houston, P. L.; Ezra, G. S. J. Chem. Phys. 1986, 84, 3120.
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 3120
-
-
Goldfield, E.M.1
Houston, P.L.2
Ezra, G.S.3
-
10
-
-
0011410682
-
-
Dantus, M.; Rosker, M. J.; Zewail, A. H. J. Chem. Phys. 1987, 87, 6128.
-
(1987)
J. Chem. Phys.
, vol.87
, pp. 6128
-
-
Dantus, M.1
Rosker, M.J.2
Zewail, A.H.3
-
15
-
-
0035828354
-
-
Vieceli, J.; Chorny, I.; Benjamin, I. J. Chem. Phys. 2001, 115, 4819.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 4819
-
-
Vieceli, J.1
Chorny, I.2
Benjamin, I.3
-
16
-
-
0042206844
-
-
Winter, N.; Chorny, I.; Vieceli, J.; Benjamin, I. J. Chem. Phys. 2004, 119, 2127.
-
(2004)
J. Chem. Phys.
, vol.119
, pp. 2127
-
-
Winter, N.1
Chorny, I.2
Vieceli, J.3
Benjamin, I.4
-
17
-
-
0030604630
-
-
Wan, C.; Gupta, M.; Zewail, A. H. Chem. Phys. Lett. 1996, 256, 279.
-
(1996)
Chem. Phys. Lett.
, vol.256
, pp. 279
-
-
Wan, C.1
Gupta, M.2
Zewail, A.H.3
-
20
-
-
33646261767
-
-
in press
-
Moskun, A. C.; Jailaubekov, A. E.; Bradforth, S. E.; Tao, G.; Stratt, R. M. Science, in press.
-
Science
-
-
Moskun, A.C.1
Jailaubekov, A.E.2
Bradforth, S.E.3
Tao, G.4
Stratt, R.M.5
-
21
-
-
0037042115
-
-
Larsen, J.; Madsen, D.; Poulsen, J.-A.; Poulsen, T. D.; Keiding, S. R.; Thogersen, J. J. Chem. Phys. 2002, 116, 7997.
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 7997
-
-
Larsen, J.1
Madsen, D.2
Poulsen, J.-A.3
Poulsen, T.D.4
Keiding, S.R.5
Thogersen, J.6
-
28
-
-
0042206844
-
-
Winter, N.; Chorny, I.; Vieceli, J.; Benjamin, I. J. Chem. Phys. 2003, 119, 2127.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 2127
-
-
Winter, N.1
Chorny, I.2
Vieceli, J.3
Benjamin, I.4
-
29
-
-
20044366055
-
-
Mercer, I. P.; Gould, I. R.; Klug, D. R. J. Phys. Chem. B 1999, 103, 7720.
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 7720
-
-
Mercer, I.P.1
Gould, I.R.2
Klug, D.R.3
-
32
-
-
0037054682
-
-
Kongsted, J.; Osted, A.; Mikkelsen, K. V.; Christiansen, O. Mol. Phys. 2002, 100, 1813.
-
(2002)
Mol. Phys.
, vol.100
, pp. 1813
-
-
Kongsted, J.1
Osted, A.2
Mikkelsen, K.V.3
Christiansen, O.4
-
33
-
-
9744232159
-
-
Kongsted, J.; Osted, A.; Mikkelsen, K. V.; Astrand, P. O.; Christiansen, O. J. Chem. Phys. 2004, 121, 8435.
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 8435
-
-
Kongsted, J.1
Osted, A.2
Mikkelsen, K.V.3
Astrand, P.O.4
Christiansen, O.5
-
34
-
-
0035138053
-
-
Gordon, M. S.; Freitag, M. A.; Bandyopadhyay, P.; Jensen, J. H.; Kairys, V.; Stevens, W. J. J. Phys. Chem. A 2001, 105, 293.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 293
-
-
Gordon, M.S.1
Freitag, M.A.2
Bandyopadhyay, P.3
Jensen, J.H.4
Kairys, V.5
Stevens, W.J.6
-
35
-
-
84961982139
-
-
Bandyopadhyay, P.; Gordon, M. S.; Mennucci, B.; Tomasi, Jacopo J. Chem. Phys. 2002, 116, 5023.
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 5023
-
-
Bandyopadhyay, P.1
Gordon, M.S.2
Mennucci, B.3
Tomasi, J.4
-
37
-
-
82955202295
-
-
Case, D. A.; Darden, T. A.; Cheetham, T. E., III; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Merz, K. M.; Wang, B.; Pearlman, D. A.; Crowley, M.; Brozell, S.; Tsui, V.; Gohlke, H.; Mongan, J.; Hornak, V.; Cui, G.; Beroza, P.; Schafmeister, C.; Caldwell, J. W.; Ross, W. S.; Kollman, P. A. Amber 8, University of California, San Francisco 2004.
-
(2004)
Amber 8, University of California, San Francisco
-
-
Case, D.A.1
Darden, T.A.2
Cheetham III, T.E.3
Simmerling, C.L.4
Wang, J.5
Duke, R.E.6
Luo, R.7
Merz, K.M.8
Wang, B.9
Pearlman, D.A.10
Crowley, M.11
Brozell, S.12
Tsui, V.13
Gohlke, H.14
Mongan, J.15
Hornak, V.16
Cui, G.17
Beroza, P.18
Schafmeister, C.19
Caldwell, J.W.20
Ross, W.S.21
Kollman, P.A.22
more..
-
38
-
-
0001414996
-
-
Kong, J.; White, C. A.; Krylov, A. I.; Sherrill, C. D.; Adamson, R. D.; Furlani, T. R.; Lee, M. S.; Lee, A. M.; Gwaltney, S. R.; Adams, T. R.; Ochsenfeld, C.; Gilbert, A. T. B.; Kedziora, G. S.; Rassolov, V. A.; Maurice, D. R.; Nair, N.; Shao, Y.; Besley, N. A.; Maslen, P.; Dombroski, J. P.; Daschel, H.; Zhang, W.; Korambath, P. P.; Baker, J.; Bird, E. F. C.; Van Voorhis, T.; Oumi, M.; S. Hirata, C.-P. Hsu; Ishikawa, N.; Florian, J.; Warshel, A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M.; Pople, J. A. J. Comput. Chem. 2000, 21, 1532.
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 1532
-
-
Kong, J.1
White, C.A.2
Krylov, A.I.3
Sherrill, C.D.4
Adamson, R.D.5
Furlani, T.R.6
Lee, M.S.7
Lee, A.M.8
Gwaltney, S.R.9
Adams, T.R.10
Ochsenfeld, C.11
Gilbert, A.T.B.12
Kedziora, G.S.13
Rassolov, V.A.14
Maurice, D.R.15
Nair, N.16
Shao, Y.17
Besley, N.A.18
Maslen, P.19
Dombroski, J.P.20
Daschel, H.21
Zhang, W.22
Korambath, P.P.23
Baker, J.24
Bird, E.F.C.25
Van Voorhis, T.26
Oumi, M.27
Hirata, S.28
Hsu, C.-P.29
Ishikawa, N.30
Florian, J.31
Warshel, A.32
Johnson, B.G.33
Gill, P.M.W.34
Head-Gordon, M.35
Pople, J.A.36
more..
-
39
-
-
0004040381
-
-
Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J. ACES II 1993. 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. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
-
(1993)
ACES II
-
-
Stanton, J.F.1
Gauss, J.2
Watts, J.D.3
Lauderdale, W.J.4
Bartlett, R.J.5
-
42
-
-
0006244148
-
-
Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
-
(1989)
Chem. Phys. Lett.
, vol.157
, pp. 479
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
43
-
-
36449006622
-
-
Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 8718
-
-
Watts, J.D.1
Gauss, J.2
Bartlett, R.J.3
-
44
-
-
4143105620
-
-
Cristian, A. M. C.; Shao, Y.; Krylov, A. I. J. Phys. Chem. A 2004, 108, 6581.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 6581
-
-
Cristian, A.M.C.1
Shao, Y.2
Krylov, A.I.3
-
46
-
-
4143095330
-
-
Kendall, R. A.; T. H. Dunning, Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning Jr., T.H.2
Harrison, R.J.3
-
47
-
-
26844534384
-
-
Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
48
-
-
84986468715
-
-
Clark, T.; Chandrasekhar, J.; Schleyer, P. V. R. J. Comput. Chem. 1983, 4, 294.
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 294
-
-
Clark, T.1
Chandrasekhar, J.2
Schleyer, P.V.R.3
-
50
-
-
33646255334
-
-
note
-
This approach is not strictly correct as the ROHF reference is not formally size-consistent. However, the introduced error is numerically negligible.
-
-
-
-
56
-
-
1242346370
-
-
Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269.
-
(1987)
J. Phys. Chem.
, vol.91
, pp. 6269
-
-
Berendsen, H.J.C.1
Grigera, J.R.2
Straatsma, T.P.3
-
57
-
-
33646263723
-
-
NBO 4.0. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 1996
-
NBO 4.0. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 1996.
-
-
-
-
60
-
-
33750587438
-
-
Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3684
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Dinola, A.4
Haak, J.R.5
-
61
-
-
0029011701
-
-
Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz, K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
62
-
-
0003030547
-
-
Wang, B.; Hou, H.; Gu, Y. Chem. Phys. Lett. 1999, 303, 96.
-
(1999)
Chem. Phys. Lett.
, vol.303
, pp. 96
-
-
Wang, B.1
Hou, H.2
Gu, Y.3
-
64
-
-
0001518180
-
-
Tozer, D. J.; Amos, R. D.; Handy, N. C.; Roos, B. O.; Serrano-Andres, L. Mol Phys. 1999, 97, 859.
-
(1999)
Mol Phys.
, vol.97
, pp. 859
-
-
Tozer, D.J.1
Amos, R.D.2
Handy, N.C.3
Roos, B.O.4
Serrano-Andres, L.5
-
67
-
-
33646231138
-
-
note
-
-1.
-
-
-
|