-
1
-
-
0010104094
-
-
0031-8655 10.1562/0031-8655(1998)068<0141:PACADA>2.3.CO;2.
-
H. Du, R. C. A. Fuh, J. Z. Li, L. A. Corkan, and J. S. Lindsey, Photochem. Photobiol. 0031-8655 10.1562/0031-8655(1998)068<0141:PACADA>2. 3.CO;2 68, 141 (1998).
-
(1998)
Photochem. Photobiol.
, vol.68
, pp. 141
-
-
Du, H.1
Fuh, R.C.A.2
Li, J.Z.3
Corkan, L.A.4
Lindsey, J.S.5
-
6
-
-
17044418064
-
-
0301-0104 10.1016/j.chemphys.2005.01.005.
-
S. Perun, A. L. Sobolewski, and W. Domcke, Chem. Phys. 0301-0104 10.1016/j.chemphys.2005.01.005 313, 107 (2005).
-
(2005)
Chem. Phys.
, vol.313
, pp. 107
-
-
Perun, S.1
Sobolewski, A.L.2
Domcke, W.3
-
8
-
-
17444423688
-
-
0021-9606 10.1063/1.1861452.
-
C. M. Marian, J. Chem. Phys. 0021-9606 10.1063/1.1861452 122, 104314 (2005).
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 104314
-
-
Marian, C.M.1
-
10
-
-
36849107750
-
-
0021-9606 10.1063/1.1669734.
-
J. Del Bene and H. H. Jaffe, J. Chem. Phys. 0021-9606 10.1063/1.1669734 48, 4050 (1968).
-
(1968)
J. Chem. Phys.
, vol.48
, pp. 4050
-
-
Del Bene, J.1
Jaffe, H.H.2
-
11
-
-
0020763478
-
-
0002-7863
-
E. Bernarducci, P. K. Bharadwaj, K. Krogh-Jespersen, J. A. Potenza, and H. J. Schugar, J. Am. Chem. Soc. 105, 3860 (1983). 0002-7863
-
(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 3860
-
-
Bernarducci, E.1
Bharadwaj, P.K.2
Krogh-Jespersen, K.3
Potenza, J.A.4
Schugar, H.J.5
-
13
-
-
0141932761
-
-
0022-3654 10.1021/jp952809h.
-
L. Serrano-Andŕs, M. P. Fulscher, B. O. Roos, and M. Merchán, J. Phys. Chem. 0022-3654 10.1021/jp952809h 100, 6484 (1996).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 6484
-
-
Serrano-Andŕs, L.1
Fulscher, M.P.2
Roos, B.O.3
Merchán, M.4
-
14
-
-
85033185353
-
-
0020-7608 10.1002/(SICI)1097-461X(1997)65:2<167::AID-QUA8>3.0.CO;2- U.
-
L. Serrano-Andŕs, M. P. Fülscher, and G. Karlström, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1997)65:2<167::AID- QUA8>3.0.CO;2-U 65, 167 (1997).
-
(1997)
Int. J. Quantum Chem.
, vol.65
, pp. 167
-
-
Serrano-Andŕs, L.1
Fülscher, M.P.2
Karlström, G.3
-
16
-
-
0016742126
-
-
0006-3525 10.1002/bi1975.360140414.
-
P. E. Grebow and T. M. Hooker, Biopolymers 0006-3525 10.1002/bip.1975. 360140414 14, 871 (1975).
-
(1975)
Biopolymers
, vol.14
, pp. 871
-
-
Grebow, P.E.1
Hooker, T.M.2
-
17
-
-
33847085228
-
-
0002-7863 10.1021/ja00528a013.
-
T. G. Fawcett, E. E. Bernarducci, K. Krogh-Jespersen, and H. J. Schugar, J. Am. Chem. Soc. 0002-7863 10.1021/ja00528a013 102, 2598 (1980).
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 2598
-
-
Fawcett, T.G.1
Bernarducci, E.E.2
Krogh-Jespersen, K.3
Schugar, H.J.4
-
19
-
-
0023826894
-
-
0003-7028 10.1366/0003702884428653.
-
S. A. Asher and J. L. Murtaugh, Appl. Spectrosc. 0003-7028 10.1366/0003702884428653 42, 83 (1988).
-
(1988)
Appl. Spectrosc.
, vol.42
, pp. 83
-
-
Asher, S.A.1
Murtaugh, J.L.2
-
20
-
-
33749454532
-
-
0021-9606 10.1063/1.2364504
-
A. L. Devine, B. Cronin, M. G. D. Nix, and M. N. R. Ashfold, J. Chem. Phys. 125, 184302 (2006). 0021-9606 10.1063/1.2364504
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 184302
-
-
Devine, A.L.1
Cronin, B.2
Nix, M.G.D.3
Ashfold, M.N.R.4
-
21
-
-
0034666103
-
-
0301-0104 10.1016/S0301-0104(00)00203-2.
-
A. L. Sobolewski and W. Domcke, Chem. Phys. 0301-0104 10.1016/S0301-0104(00)00203-2 259, 181 (2000).
-
(2000)
Chem. Phys.
, vol.259
, pp. 181
-
-
Sobolewski, A.L.1
Domcke, W.2
-
22
-
-
5644279113
-
-
0301-7249 10.1039/b402979h.
-
V. Vallet, Z. G. Lan, S. Mahapatra, A. L. Sobolewski, and W. Domcke, Faraday Discuss. 0301-7249 10.1039/b402979h 127, 283 (2004).
-
(2004)
Faraday Discuss.
, vol.127
, pp. 283
-
-
Vallet, V.1
Lan, Z.G.2
Mahapatra, S.3
Sobolewski, A.L.4
Domcke, W.5
-
23
-
-
33745158285
-
-
0036-8075 10.1126/science.1125436.
-
M. N. R. Ashfold, B. Cronin, A. L. Devine, R. N. Dixon, and M. G. D. Nix, Science 0036-8075 10.1126/science.1125436 312, 1637 (2006).
-
(2006)
Science
, vol.312
, pp. 1637
-
-
Ashfold, M.N.R.1
Cronin, B.2
Devine, A.L.3
Dixon, R.N.4
Nix, M.G.D.5
-
24
-
-
33750528360
-
-
0021-9606 10.1063/1.2363376.
-
M. Barbatti, M. Vazdar, A. J. A. Aquino, M. Eckert-Maksic, and H. Lischka, J. Chem. Phys. 0021-9606 10.1063/1.2363376 125, 164323 (2006).
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 164323
-
-
Barbatti, M.1
Vazdar, M.2
Aquino, A.J.A.3
Eckert-Maksic, M.4
Lischka, H.5
-
25
-
-
44349143696
-
-
in, edited by M. K. Shukla and J. Leszczynski (Springer, Netherlands).
-
M. Barbatti, B. Sellner, A. J. A. Aquino, and H. Lischka, in Radiation Induced Molecular Phenomena in Nucleic Acid, edited by, M. K. Shukla, and, J. Leszczynski, (Springer, Netherlands, 2008).
-
(2008)
Radiation Induced Molecular Phenomena in Nucleic Acid
-
-
Barbatti, M.1
Sellner, B.2
Aquino, A.J.A.3
Lischka, H.4
-
26
-
-
37849011427
-
-
1463-9076 10.1039/b710380h.
-
S. Salzmann, M. Kleinschmidt, J. Tatchen, R. Weinkauf, and C. M. Marian, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b710380h 10, 380 (2008).
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 380
-
-
Salzmann, S.1
Kleinschmidt, M.2
Tatchen, J.3
Weinkauf, R.4
Marian, C.M.5
-
27
-
-
38049000008
-
-
1463-9076 10.1039/b710381f.
-
R. Weinkauf, L. Lehr, E. W. Schlag, S. Salzmann, and C. M. Marian, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b710381f 10, 393 (2008).
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 393
-
-
Weinkauf, R.1
Lehr, L.2
Schlag, E.W.3
Salzmann, S.4
Marian, C.M.5
-
29
-
-
22244443103
-
-
0002-7863 10.1021/ja0508727.
-
S. Park, O. H. Kwon, S. Kim, S. Park, M. G. Choi, M. Cha, S. Y. Park, and D. J. Jang, J. Am. Chem. Soc. 0002-7863 10.1021/ja0508727 127, 10070 (2005).
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 10070
-
-
Park, S.1
Kwon, O.H.2
Kim, S.3
Park, S.4
Choi, M.G.5
Cha, M.6
Park, S.Y.7
Jang, D.J.8
-
31
-
-
77954443001
-
-
0021-9606 10.1063/1.462060.
-
R. Shepard, H. Lischka, P. G. Szalay, T. Kovar, and M. Ernzerhof, J. Chem. Phys. 0021-9606 10.1063/1.462060 96, 2085 (1992).
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 2085
-
-
Shepard, R.1
Lischka, H.2
Szalay, P.G.3
Kovar, T.4
Ernzerhof, M.5
-
32
-
-
0000347429
-
-
in, edited by D. R. Yarkony (World Scientific, Singapore), Vol.,.
-
R. Shepard, in Modern Electronic Structure Theory, edited by, D. R. Yarkony, (World Scientific, Singapore, 1995), Vol. 1, p. 345.
-
(1995)
Modern Electronic Structure Theory
, vol.1
, pp. 345
-
-
Shepard, R.1
-
33
-
-
0037054683
-
-
0026-8976 10.1080/00268970210155121.
-
H. Lischka, M. Dallos, and R. Shepard, Mol. Phys. 0026-8976 10.1080/00268970210155121 100, 1647 (2002).
-
(2002)
Mol. Phys.
, vol.100
, pp. 1647
-
-
Lischka, H.1
Dallos, M.2
Shepard, R.3
-
34
-
-
2342640223
-
-
0021-9606 10.1063/1.1668631.
-
M. Dallos, H. Lischka, R. Shepard, D. R. Yarkony, and P. G. Szalay, J. Chem. Phys. 0021-9606 10.1063/1.1668631 120, 7330 (2004).
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 7330
-
-
Dallos, M.1
Lischka, H.2
Shepard, R.3
Yarkony, D.R.4
Szalay, P.G.5
-
35
-
-
2342537103
-
-
0021-9606 10.1063/1.1668615.
-
H. Lischka, M. Dallos, P. G. Szalay, D. R. Yarkony, and R. Shepard, J. Chem. Phys. 0021-9606 10.1063/1.1668615 120, 7322 (2004).
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 7322
-
-
Lischka, H.1
Dallos, M.2
Szalay, P.G.3
Yarkony, D.R.4
Shepard, R.5
-
36
-
-
58749112964
-
-
See EPAPS Document No. E-JCPSA6-130-039902 for the reaction paths calculated at CASSCF level, the complete tables of vertical excitation energies at several levels, and the Cartesian coordinates of all structures. For more information on EPAPS, see.
-
See EPAPS Document No. E-JCPSA6-130-039902 for the reaction paths calculated at CASSCF level, the complete tables of vertical excitation energies at several levels, and the Cartesian coordinates of all structures. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
-
-
-
-
37
-
-
1842692143
-
-
0002-7863 10.1021/ja00839a011.
-
D. Cremer and J. A. Pople, J. Am. Chem. Soc. 0002-7863 10.1021/ja00839a011 97, 1354 (1975).
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 1354
-
-
Cremer, D.1
Pople, J.A.2
-
38
-
-
0000230721
-
-
0021-9606 10.1063/1.479866.
-
S. Grimme and M. Waletzke, J. Chem. Phys. 0021-9606 10.1063/1.479866 111, 5645 (1999).
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 5645
-
-
Grimme, S.1
Waletzke, M.2
-
39
-
-
0040759177
-
-
0009-2614 10.1016/S0009-2614(98)00862-8.
-
F. Weigend, M. Häser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00862-8 294, 143 (1998).
-
(1998)
Chem. Phys. Lett.
, vol.294
, pp. 143
-
-
Weigend, F.1
Häser, M.2
Patzelt, H.3
Ahlrichs, R.4
-
40
-
-
4243539377
-
-
0009-2614 10.1016/0009-2614(89)85118-8.
-
R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(89)85118-8 162, 165 (1989).
-
(1989)
Chem. Phys. Lett.
, vol.162
, pp. 165
-
-
Ahlrichs, R.1
Bär, M.2
Häser, M.3
Horn, H.4
Kölmel, C.5
-
43
-
-
0037159393
-
-
0021-9606 10.1063/1.1508368.
-
F. Furche and R. Ahlrichs, J. Chem. Phys. 0021-9606 10.1063/1.1508368 117, 7433 (2002).
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 7433
-
-
Furche, F.1
Ahlrichs, R.2
-
44
-
-
0000189651
-
-
0021-9606 10.1063/1.464913.
-
A. D. Becke, J. Chem. Phys. 0021-9606 10.1063/1.464913 98, 5648 (1993).
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
46
-
-
0034301458
-
-
0021-9606 10.1063/1.1290013.
-
C. Hättig and F. Weigend, J. Chem. Phys. 0021-9606 10.1063/1.1290013 113, 5154 (2000).
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 5154
-
-
Hättig, C.1
Weigend, F.2
-
47
-
-
0037109578
-
-
0021-9606 10.1063/1.1506918.
-
C. Hättig and A. Köhn, J. Chem. Phys. 0021-9606 10.1063/1.1506918 117, 6939 (2002).
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 6939
-
-
Hättig, C.1
Köhn, A.2
-
48
-
-
0032557323
-
-
0009-2614 10.1016/S0009-2614(98)00252-8.
-
J. Finley, P. A. Malmqvist, B. O. Roos, and L. Serrano-Andŕs, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00252-8 288, 299 (1998).
-
(1998)
Chem. Phys. Lett.
, vol.288
, pp. 299
-
-
Finley, J.1
Malmqvist, P.A.2
Roos, B.O.3
Serrano-Andŕs, L.4
-
49
-
-
33746614482
-
-
0021-9606 10.1063/1.456153.
-
T. H. Dunning, J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989).
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning, T.H.1
-
51
-
-
0001946377
-
-
0021-9606 10.1063/1.1673766.
-
A. Bunge, J. Chem. Phys. 0021-9606 10.1063/1.1673766 53, 20 (1970).
-
(1970)
J. Chem. Phys.
, vol.53
, pp. 20
-
-
Bunge, A.1
-
53
-
-
84987058929
-
-
0020-7608 10.1002/qua.560110112.
-
J. A. Pople, R. Seeger, and R. Krishnan, Int. J. Quantum Chem. Synopsis 0020-7608 10.1002/qua.560110112, 11, 149 (1977).
-
(1977)
Int. J. Quantum Chem. Synopsis
, vol.11
, pp. 149
-
-
Pople, J.A.1
Seeger, R.2
Krishnan, R.3
-
55
-
-
34447622847
-
-
1010-6030 10.1016/j.jphotochem.2006.12.008.
-
M. Barbatti, G. Granucci, M. Persico, M. Ruckenbauer, M. Vazdar, M. Eckert-Maksic, and H. Lischka, J. Photochem. Photobiol., A 1010-6030 10.1016/j.jphotochem.2006.12.008 190, 228 (2007).
-
(2007)
J. Photochem. Photobiol., A
, vol.190
, pp. 228
-
-
Barbatti, M.1
Granucci, G.2
Persico, M.3
Ruckenbauer, M.4
Vazdar, M.5
Eckert-Maksic, M.6
Lischka, H.7
-
56
-
-
0141991885
-
-
0927-0256 10.1016/S0927-0256(03)00109-5.
-
G. Karlström, R. Lindh, P. A. Malmqvist, B. O. Roos, U. Ryde, V. Veryazov, P. O. Widmark, M. Cossi, B. Schimmelpfennig, P. Neogrady, and L. Seijo, Comput. Mater. Sci. 0927-0256 10.1016/S0927-0256(03)00109-5 28, 222 (2003).
-
(2003)
Comput. Mater. Sci.
, vol.28
, pp. 222
-
-
Karlström, G.1
Lindh, R.2
Malmqvist, P.A.3
Roos, B.O.4
Ryde, U.5
Veryazov, V.6
Widmark, P.O.7
Cossi, M.8
Schimmelpfennig, B.9
Neogrady, P.10
Seijo, L.11
-
57
-
-
35348941399
-
-
0020-7608
-
H. Lischka, R. Shepard, F. B. Brown, and I. Shavitt, Int. J. Quantum Chem. 91, 15 (1981). 0020-7608
-
(1981)
Int. J. Quantum Chem.
, vol.91
, pp. 15
-
-
Lischka, H.1
Shepard, R.2
Brown, F.B.3
Shavitt, I.4
-
58
-
-
0035111450
-
-
1463-9076 10.1039/B008063M.
-
H. Lischka, R. Shepard, R. M. Pitzer, I. Shavitt, M. Dallos, T. Müller, P. G. Szalay, M. Seth, G. S. Kedziora, S. Yabushita, and Z. Y. Zhang, Phys. Chem. Chem. Phys. 1463-9076 10.1039/B008063M 3, 664 (2001).
-
(2001)
Phys. Chem. Chem. Phys.
, vol.3
, pp. 664
-
-
Lischka, H.1
Shepard, R.2
Pitzer, R.M.3
Shavitt, I.4
Dallos, M.5
Müller, T.6
Szalay, P.G.7
Seth, M.8
Kedziora, G.S.9
Yabushita, S.10
Zhang, Z.Y.11
-
59
-
-
58749108167
-
-
COLUMBUS, an ab initio electronic structure program, release 5.9.1.
-
H. Lischka, R. Shepard, I. Shavitt, R. M. Pitzer, M. Dallos, T. Mueller, P. G. Szalay, F. B. Brown, R. Ahlrichs, H. J. Boehm, A. Chang, D. C. Comeau, R. Gdanitz, H. Dachsel, C. Ehrhardt, M. Ernzerhof, P. Hoechtl, S. Irle, G. Kedziora, T. Kovar, V. Parasuk, M. J. M. Pepper, P. Scharf, H. Schiffer, M. Schindler, M. Schueler, M. Seth, E. A. Stahlberg, J. -G. Zhao, S. Yabushita, Z. Zhang, M. Barbatti, S. Matsika, M. Schuurmann, D. R. Yarkony, S. R. Brozell, E. V. Beck, and J. -P. Blaudeau, COLUMBUS, an ab initio electronic structure program, release 5.9.1, www.univie.ac.at/columbus, 2006.
-
(2006)
-
-
Lischka, H.1
Shepard, R.2
Shavitt, I.3
Pitzer, R.M.4
Dallos, M.5
Mueller, T.6
Szalay, P.G.7
Brown, F.B.8
Ahlrichs, R.9
Boehm, H.J.10
Chang, A.11
Comeau, D.C.12
Gdanitz, R.13
Dachsel, H.14
Ehrhardt, C.15
Ernzerhof, M.16
Hoechtl, P.17
Irle, S.18
Kedziora, G.19
Kovar, T.20
Parasuk, V.21
Pepper, M.J.M.22
Scharf, P.23
Schiffer, H.24
Schindler, M.25
Schueler, M.26
Seth, M.27
Stahlberg, E.A.28
Zhao, J.-G.29
Yabushita, S.30
Zhang, Z.31
Barbatti, M.32
Matsika, S.33
Schuurmann, M.34
Yarkony, D.R.35
Brozell, S.R.36
Beck, E.V.37
Blaudeau, J.-P.38
more..
-
60
-
-
58749105367
-
-
NEWTON-X, a package for Newtonian dynamics close to the crossing seam, version 0.14b.
-
M. Barbatti, G. Granucci, H. Lischka, M. Ruckenbauer, and M. Persico, NEWTON-X, a package for Newtonian dynamics close to the crossing seam, version 0.14b, www.univie.ac.at/newtonx, 2007.
-
(2007)
-
-
Barbatti, M.1
Granucci, G.2
Lischka, H.3
Ruckenbauer, M.4
Persico, M.5
-
61
-
-
4944241058
-
-
0021-9606 10.1063/1.1780159.
-
Y. J. Bomble, K. W. Sattelmeyer, J. F. Stanton, and J. Gauss, J. Chem. Phys. 0021-9606 10.1063/1.1780159 121, 5236 (2004).
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 5236
-
-
Bomble, Y.J.1
Sattelmeyer, K.W.2
Stanton, J.F.3
Gauss, J.4
-
62
-
-
0039762027
-
-
0002-7863 10.1021/ja00055a042.
-
I. J. Palmer, I. N. Ragazos, F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 0002-7863 10.1021/ja00055a042 115, 673 (1993).
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 673
-
-
Palmer, I.J.1
Ragazos, I.N.2
Bernardi, F.3
Olivucci, M.4
Robb, M.A.5
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