-
1
-
-
36849108390
-
Photochemistry of single vibronic levels of formaldehyde
-
Yeung, E. S.; Moore, C. B. Photochemistry of single vibronic levels of formaldehyde J. Chem. Phys. 1973, 58, 3988-3998
-
(1973)
J. Chem. Phys.
, vol.58
, pp. 3988-3998
-
-
Yeung, E.S.1
Moore, C.B.2
-
2
-
-
8444221247
-
The roaming atom: Straying from the reaction path in formaldehyde decomposition
-
Townsend, D.; Lahankar, S. A.; Lee, S. K.; Chambreau, S. D.; Suits, A. G.; Zhang, X.; Rheinecker, J.; Harding, L. B.; Bowman, J. M. The roaming atom: Straying from the reaction path in formaldehyde decomposition Science 2004, 306, 1158-1161
-
(2004)
Science
, vol.306
, pp. 1158-1161
-
-
Townsend, D.1
Lahankar, S.A.2
Lee, S.K.3
Chambreau, S.D.4
Suits, A.G.5
Zhang, X.6
Rheinecker, J.7
Harding, L.B.8
Bowman, J.M.9
-
4
-
-
51049121156
-
The photochemistry of formaldehyde: Internal conversion and molecular dissociation in a single step
-
Araujo, M.; Lasorne, B.; Bearpark, M. J.; Robb, M. A. The photochemistry of formaldehyde: Internal conversion and molecular dissociation in a single step J. Phys. Chem. A 2008, 112, 7489-7491
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 7489-7491
-
-
Araujo, M.1
Lasorne, B.2
Bearpark, M.J.3
Robb, M.A.4
-
7
-
-
84856087850
-
The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study
-
Araujo, M.; Lasorne, B.; Magalhaes, A. L.; Worth, G. A.; Bearpark, M. J.; Robb, M. A. The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study J. Chem. Phys. 2009, 131, 144301-8
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 144301-8
-
-
Araujo, M.1
Lasorne, B.2
Magalhaes, A.L.3
Worth, G.A.4
Bearpark, M.J.5
Robb, M.A.6
-
8
-
-
44449126227
-
New algorithms for optimizing and linking conical intersection points
-
Sicilia, F.; Blancafort, L.; Bearpark, M. J.; Robb, M. A. New algorithms for optimizing and linking conical intersection points J. Chem. Theory Comput. 2008, 4, 257-266
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 257-266
-
-
Sicilia, F.1
Blancafort, L.2
Bearpark, M.J.3
Robb, M.A.4
-
9
-
-
56049084484
-
Solving the time-dependent Schroädinger equation for nuclear motion in one step: Direct dynamics of non-adiabatic systems
-
Worth, G. A.; Robb, M. A.; Lasorne, B. Solving the time-dependent Schroädinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems Mol. Phys. 2008, 106, 2077-2091
-
(2008)
Mol. Phys.
, vol.106
, pp. 2077-2091
-
-
Worth, G.A.1
Robb, M.A.2
Lasorne, B.3
-
10
-
-
23444431598
-
-
Development Version 9.0; University of Heidelberg, Heidelberg, Germany, (see).
-
Worth, G. A.; Beck, M. H.; Jaäckle, A.; Burghardt, I.; Lasorne, B.; Meyer, H. D. The MCTDH Package, Development Version 9.0; University of Heidelberg, Heidelberg, Germany, 2008, (see http://www.pci.uni-heidelberg.de/tc/ usr/mctdh/).
-
(2008)
The MCTDH Package
-
-
Worth, G.A.1
Beck, M.H.2
Jaäckle, A.3
Burghardt, I.4
Lasorne, B.5
Meyer, H.D.6
-
11
-
-
0003912310
-
-
Revision G.01; Gaussian, Inc., Wallingford CT.
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Scalmani, G.; Mennucci, B.; Barone, V.; Petersson, G. A.; Caricato, M.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Li, X.; Hratchian, H. P.; Peralta, J. E.; Izmaylov, A. F.; Kudin, K. N.; Heyd, J. J.; Brothers, E.; Staroverov, V. N.; Zheng, G.; Kobayashi, R.; Normand, J.; Sonnenberg, J. L.; Ogliaro, F.; Bearpark, M.; Parandekar, P. V.; Ferguson, G. A.; Mayhall, N. J.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Burant, J. C.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Chen, W.; Wong, M. W.; Pople, J. A. Gaussian Development Version, Revision G.01; Gaussian, Inc., Wallingford CT, 2007.
-
(2007)
Gaussian Development Version
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Scalmani, G.9
Mennucci, B.10
Barone, V.11
Petersson, G.A.12
Caricato, M.13
Nakatsuji, H.14
Hada, M.15
Ehara, M.16
Toyota, K.17
Fukuda, R.18
Hasegawa, J.19
Ishida, M.20
Nakajima, T.21
Honda, Y.22
Kitao, O.23
Nakai, H.24
Li, X.25
Hratchian, H.P.26
Peralta, J.E.27
Izmaylov, A.F.28
Kudin, K.N.29
Heyd, J.J.30
Brothers, E.31
Staroverov, V.N.32
Zheng, G.33
Kobayashi, R.34
Normand, J.35
Sonnenberg, J.L.36
Ogliaro, F.37
Bearpark, M.38
Parandekar, P.V.39
Ferguson, G.A.40
Mayhall, N.J.41
Iyengar, S.S.42
Toasi, J.43
Cossi, M.44
Rega, N.45
Burant, J.C.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Ayala, P.Y.61
Morokuma, K.62
Voth, G.A.63
Salvador, P.64
Dannenberg, J.J.65
Zakrzewski, V.G.66
Dapprich, S.67
Daniels, A.D.68
Strain, M.C.69
Farkas, O.70
Malick, D.K.71
Rabuck, A.D.72
Raghavachari, K.73
Foresman, J.B.74
Ortiz, J.V.75
Cui, Q.76
Baboul, A.G.77
Clifford, S.78
Cioslowski, J.79
Stefanov, B.B.80
Liu, G.81
Liashenko, A.82
Piskorz, P.83
Komaromi, I.84
Martin, R.L.85
Fox, D.J.86
Keith, T.87
Al-Laham, M.A.88
Peng, C.Y.89
Nanayakkara, A.90
Challacombe, M.91
Chen, W.92
Wong, M.W.93
Pople, J.A.94
more..
-
12
-
-
77955877428
-
A straightforward method of analysis for direct quantum dynamics: Application to the photochemistry of a model cyanine
-
Allan, C. S. M.; Lasorne, B.; Worth, G. A.; Robb, M. A. A straightforward method of analysis for direct quantum dynamics: Application to the photochemistry of a model cyanine J. Phys. Chem. A 2010, 114, 8713-8729
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 8713-8729
-
-
Allan, C.S.M.1
Lasorne, B.2
Worth, G.A.3
Robb, M.A.4
-
13
-
-
0000780838
-
Nonadiabatic unimolecular reactions of polyatomic molecules
-
Desouter-Lecomte, M.; Dehareng, D.; Leyhnihant, B.; Praet, M. T.; Lorquet, A. J.; Lorquet, J. C. Nonadiabatic unimolecular reactions of polyatomic molecules J. Phys. Chem. 1985, 89, 214-222
-
(1985)
J. Phys. Chem.
, vol.89
, pp. 214-222
-
-
Desouter-Lecomte, M.1
Dehareng, D.2
Leyhnihant, B.3
Praet, M.T.4
Lorquet, A.J.5
Lorquet, J.C.6
|