-
21
-
-
37249018714
-
-
S. X. Zhao D. K. Dalvie J. M. Kelly J. R. Soglia K. S. Frederick E. B. Smith R. S. Obach A. S. Kalgutkar Chem. Res. Toxicol. 2007 20 1649
-
(2007)
Chem. Res. Toxicol.
, vol.20
, pp. 1649
-
-
Zhao, S.X.1
Dalvie, D.K.2
Kelly, J.M.3
Soglia, J.R.4
Frederick, K.S.5
Smith, E.B.6
Obach, R.S.7
Kalgutkar, A.S.8
-
22
-
-
0038451201
-
-
M. Segura J. Ortuno M. Farre R. Pacifici S. Pichini J. Joglar J. Segura R. de la Torre Rapid Commun. Mass Spectrom. 2003 17 1455
-
(2003)
Rapid Commun. Mass Spectrom.
, vol.17
, pp. 1455
-
-
Segura, M.1
Ortuno, J.2
Farre, M.3
Pacifici, R.4
Pichini, S.5
Joglar, J.6
Segura, J.7
De La Torre, R.8
-
23
-
-
27244457756
-
-
P. Massaroti N. M. Cassiano L. F. Duarte D. R. Campos M. A. M. Marchioretto G. Bernasconi S. Calafatti S. F. A. P. Barros E. C. Meurer J. Pedrazzoli J. Pharm. Pharmaceut. Sci. 2005 8 340
-
(2005)
J. Pharm. Pharmaceut. Sci.
, vol.8
, pp. 340
-
-
Massaroti, P.1
Cassiano, N.M.2
Duarte, L.F.3
Campos, D.R.4
Marchioretto, M.A.M.5
Bernasconi, G.6
Calafatti, S.7
Barros, S.F.A.P.8
Meurer, E.C.9
Pedrazzoli, J.10
-
28
-
-
77949374836
-
-
M. M. Schultz E. T. Furlong D. W. Kolpin S. L. Werner H. L. Schoenfuss L. B. Barber V. S. Blazer D. O. Norris A. M. Vajda Environ. Sci. Technol. 2010 44 1918
-
(2010)
Environ. Sci. Technol.
, vol.44
, pp. 1918
-
-
Schultz, M.M.1
Furlong, E.T.2
Kolpin, D.W.3
Werner, S.L.4
Schoenfuss, H.L.5
Barber, L.B.6
Blazer, V.S.7
Norris, D.O.8
Vajda, A.M.9
-
33
-
-
0038348335
-
-
Either in their free forms or in conjugated forms (bounded to glucuronic acid and/or sulfate) For degradation of paroxetine to 1 under acidic condition, see:
-
M. Segura L. Roura R. de la Torre J. Joglar Bioorg. Chem. 2003 31 248
-
(2003)
Bioorg. Chem.
, vol.31
, pp. 248
-
-
Segura, M.1
Roura, L.2
De La Torre, R.3
Joglar, J.4
-
52
-
-
0000599172
-
-
Initial configurations were created using a locally modified version of the stochastic search method, see:
-
S. Gronert J. Org. Chem. 1994 59 7046
-
(1994)
J. Org. Chem.
, vol.59
, pp. 7046
-
-
Gronert, S.1
-
55
-
-
58449109943
-
-
It has recently been shown that for anions concentrating charge on oxygen atom one single explicit water molecule is required and adequate to account for strong hydrogen bonding interactions between the anion and the solvent.
-
M. A. Addicoat G. F. Metha J. Comput. Chem. 2009 30 57
-
(2009)
J. Comput. Chem.
, vol.30
, pp. 57
-
-
Addicoat, M.A.1
Metha, G.F.2
-
62
-
-
0042364896
-
-
M. A. T. Maughan I. G. Davies T. D. W. Claridge S. Courtney P. Hay B. G. Davis Angew. Chem., Int. Ed. 2003 42 3788
-
(2003)
Angew. Chem., Int. Ed.
, vol.42
, pp. 3788
-
-
Maughan, M.A.T.1
Davies, I.G.2
Claridge, T.D.W.3
Courtney, S.4
Hay, P.5
Davis, B.G.6
-
68
-
-
33750968495
-
-
D. Moran R. Jacob G. P. F. Wood M. L. Coote M. J. Davies R. A. J. O'Hair C. J. Easton L. Radom Helv. Chim. Acta 2006 89 2254
-
(2006)
Helv. Chim. Acta
, vol.89
, pp. 2254
-
-
Moran, D.1
Jacob, R.2
Wood, G.P.F.3
Coote, M.L.4
Davies, M.J.5
O'Hair, R.A.J.6
Easton, C.J.7
Radom, L.8
-
70
-
-
11244282931
-
-
Gaussian, Inc., Wallingford, CT
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian 03, revision D.01, Gaussian, Inc., Wallingford, CT, 2004
-
(2004)
Gaussian 03, Revision D.01
-
-
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
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
-
76
-
-
0003984036
-
-
University of Bonn, Bonn, Germany
-
F. Neese, ORCA - An ab Initio, Density Functional and Semiempirical Program Package, version 2.7, University of Bonn, Bonn, Germany
-
ORCA - An Ab Initio, Density Functional and Semiempirical Program Package, Version 2.7
-
-
Neese, F.1
-
80
-
-
84962476304
-
-
C. Amovilli V. Barone R. Cammi E. Cances M. Cossi B. Mennucci S. Pomelli J. Tomasi Adv. Quantum Chem. 1998 32 227
-
(1998)
Adv. Quantum Chem.
, vol.32
, pp. 227
-
-
Amovilli, C.1
Barone, V.2
Cammi, R.3
Cances, E.4
Cossi, M.5
Mennucci, B.6
Pomelli, S.7
Tomasi, J.8
|