-
1
-
-
0026087709
-
Structure-activity relationship of mutagenic aromatic and heteroaromatic nitro compounds. Correlation with molecular orbital energies and hydrophobicity
-
K.D. Asim, R.L. Lopez de Compadre, G. Debnath, A.J. Shusterman, and C. Hansch Structure-activity relationship of mutagenic aromatic and heteroaromatic nitro compounds. Correlation with molecular orbital energies and hydrophobicity J. Med. Chem. 34 1991 786 797
-
(1991)
J. Med. Chem.
, vol.34
, pp. 786-797
-
-
Asim, K.D.1
Lopez De Compadre, R.L.2
Debnath, G.3
Shusterman, A.J.4
Hansch, C.5
-
2
-
-
0002505997
-
The relationship between the toxicity and structure of nitroaromatic chemicals
-
H.C. Bailey, and R.J. Spanggord The relationship between the toxicity and structure of nitroaromatic chemicals Aquat. Toxicol. Hazard Assess. 802 1983 98 107
-
(1983)
Aquat. Toxicol. Hazard Assess.
, vol.802
, pp. 98-107
-
-
Bailey, H.C.1
Spanggord, R.J.2
-
3
-
-
0000189651
-
Density-functional thermochemistry. III. the role of exact exchange
-
A.D. Becke Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 98 1993 5648 5652
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
4
-
-
28944432636
-
Studies on heats of formation for tetrazole derivatives with density functional theory B3LYP method
-
Z.-X. Chen, J.-M. Xiao, H.-M. Xiao, and Y.-N. Chiu Studies on heats of formation for tetrazole derivatives with density functional theory B3LYP method J. Phys. Chem. A 103 1999 8062 8066
-
(1999)
J. Phys. Chem. a
, vol.103
, pp. 8062-8066
-
-
Chen, Z.-X.1
Xiao, J.-M.2
Xiao, H.-M.3
Chiu, Y.-N.4
-
5
-
-
0347540876
-
DFT study on nitration mechanism of benzene with nitronium ion
-
L.-T. Chen, H.-M. Xiao, J.-J. Xiao, and X.-D. Gong DFT study on nitration mechanism of benzene with nitronium ion J. Phys. Chem. A 107 51 2003 11440 11444
-
(2003)
J. Phys. Chem. a
, vol.107
, Issue.51
, pp. 11440-11444
-
-
Chen, L.-T.1
Xiao, H.-M.2
Xiao, J.-J.3
Gong, X.-D.4
-
7
-
-
0031868433
-
Quantitative structure-activity analyses of nitrobenzene toxicity to Tetrahymena pyriformis
-
M.T.D. Cronin, B.W. Gregory, and T.W. Schultz Quantitative structure-activity analyses of nitrobenzene toxicity to Tetrahymena pyriformis Chem. Res. Toxicol. 11 1998 902 908
-
(1998)
Chem. Res. Toxicol.
, vol.11
, pp. 902-908
-
-
Cronin, M.T.D.1
Gregory, B.W.2
Schultz, T.W.3
-
9
-
-
0023218916
-
Quantitative structure-activity relationships for the toxicity and bioconcentration factor of nitrobenzene derivatives towards the guppy (Poecilia reticulata)
-
J.W. Deneer, T.L. Sinnige, W. Seinen, and J.L.M. Hermens Quantitative structure-activity relationships for the toxicity and bioconcentration factor of nitrobenzene derivatives towards the guppy (Poecilia reticulata) Aquat. Toxicol. 10 1987 115 129
-
(1987)
Aquat. Toxicol.
, vol.10
, pp. 115-129
-
-
Deneer, J.W.1
Sinnige, T.L.2
Seinen, W.3
Hermens, J.L.M.4
-
10
-
-
0024364251
-
QSAR study of the toxicity of nitrobenzene derivatives toward Daphnia magna, Chlorella pyrenoidosa, and Photobacterium phosphoreum
-
J.W. Deneer, C.J. van Leeuwen, W. Seinen, J.L. Maas-Diepeveen, and J.L.M. Hermens QSAR study of the toxicity of nitrobenzene derivatives toward Daphnia magna, Chlorella pyrenoidosa, and Photobacterium phosphoreum Aquat. Toxicol. 15 1989 83 98
-
(1989)
Aquat. Toxicol.
, vol.15
, pp. 83-98
-
-
Deneer, J.W.1
Van Leeuwen, C.J.2
Seinen, W.3
Maas-Diepeveen, J.L.4
Hermens, J.L.M.5
-
11
-
-
0004133516
-
-
Gaussian Inc., Pittsburgh PA
-
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, J.A., Stratmann, R.E., Burant, J.C., Dapprich, S., Millam, J.M., Daniels, A.D., Kudin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Baboul, A.G., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Gonzalez, C., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Andres, J.L., Gonzalez, C., Head-Gordon, M., Replogle, E.S., Pople, J.A., 1998. Gaussian 98, Revision A.7, Gaussian Inc., Pittsburgh PA
-
(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
Barone, 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..
-
12
-
-
0024588668
-
Structure-activity relationship studies on the toxicity of benzene derivatives: III. Predictions and extension to new substituents
-
H. Hall Lowell, L. Maynard Ellen, and B. Kier Lemont Structure-activity relationship studies on the toxicity of benzene derivatives: III. Predictions and extension to new substituents Environ. Toxicol. Chem. 8 1989 431 436
-
(1989)
Environ. Toxicol. Chem.
, vol.8
, pp. 431-436
-
-
Hall Lowell, H.1
Maynard Ellen, L.2
Kier Lemont, B.3
-
13
-
-
0024460541
-
QSAR investigation of benzene toxicity to fathead minnow using molecular connectivity
-
H. Hall Lowell, L. Maynard Ellen, and B. Kier Lemont QSAR investigation of benzene toxicity to fathead minnow using molecular connectivity Environ. Toxicol. Chem. 8 1989 783 788
-
(1989)
Environ. Toxicol. Chem.
, vol.8
, pp. 783-788
-
-
Hall Lowell, H.1
Maynard Ellen, L.2
Kier Lemont, B.3
-
14
-
-
0042113153
-
Self-consistent equations including exchange and correlation effects
-
W. Kohn, and L.J. Sham Self-consistent equations including exchange and correlation effects Phys. Rev. A 140 1965 1133 1138
-
(1965)
Phys. Rev. a
, vol.140
, pp. 1133-1138
-
-
Kohn, W.1
Sham, L.J.2
-
15
-
-
0009476309
-
QSAR study for the toxicity of nitroaromatics to the fethead minnow
-
P.-Z. Lang, and G.-H. Lu QSAR study for the toxicity of nitroaromatics to the fethead minnow Chem. J. Chin. Univ. 16 7 1995 1083 1087
-
(1995)
Chem. J. Chin. Univ.
, vol.16
, Issue.7
, pp. 1083-1087
-
-
Lang, P.-Z.1
Lu, G.-H.2
-
16
-
-
0029935674
-
QSAR for the acute toxicity of nitroaromatics to the Carp (Cyprinus carpio)
-
P.-Z. Lang, X.-F. Ma, and G.-H. Lu QSAR for the acute toxicity of nitroaromatics to the Carp (Cyprinus carpio) Chemosphere 32 8 1996 1547 1552
-
(1996)
Chemosphere
, vol.32
, Issue.8
, pp. 1547-1552
-
-
Lang, P.-Z.1
Ma, X.-F.2
Lu, G.-H.3
-
17
-
-
0345491105
-
Development of the Colle-Salvetti correlation energy formula into a functional of the electron density
-
C. Lee, W. Yang, and R.G. Parr Development of the Colle-Salvetti correlation energy formula into a functional of the electron density Phys. Rev. B 37 1988 785 789
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
18
-
-
0034963339
-
QSAR study on the toxicity of substituted benzenes to the algae (Scenedesmus obliquus)
-
G.-H. Lu, X. Yuan, and Y.-H. Zhao QSAR study on the toxicity of substituted benzenes to the algae (Scenedesmus obliquus) Chemosphere 44 2001 437 440
-
(2001)
Chemosphere
, vol.44
, pp. 437-440
-
-
Lu, G.-H.1
Yuan, X.2
Zhao, Y.-H.3
-
20
-
-
0003005627
-
An analysis of published data on fish toxicity of nitrobenzenes and aniline derivatives
-
K.L.E. Kaiser D. Reidel Dordrecht, The Netherlands
-
D.W. Roberts An analysis of published data on fish toxicity of nitrobenzenes and aniline derivatives K.L.E. Kaiser QSAR in environmental toxicology-II 1987 D. Reidel Dordrecht, The Netherlands 295 308
-
(1987)
QSAR in Environmental Toxicology-II
, pp. 295-308
-
-
Roberts, D.W.1
-
21
-
-
0034086894
-
Quantitative structure-activity analysis of the algae toxicity of nitroaromatic compounds
-
H. Schmitt, R. Altenburger, and B. Jastorff Quantitative structure-activity analysis of the algae toxicity of nitroaromatic compounds Chem. Res. Toxicol. 13 2000 441 450
-
(2000)
Chem. Res. Toxicol.
, vol.13
, pp. 441-450
-
-
Schmitt, H.1
Altenburger, R.2
Jastorff, B.3
-
23
-
-
0027741310
-
A QSAR approach for estimating the aquatic toxicity of soft electrophiles
-
G.D. Veith, and O.C. Mekenyan A QSAR approach for estimating the aquatic toxicity of soft electrophiles Quant. Struct.-Act. Relat. 12 4 1993 349 356
-
(1993)
Quant. Struct.-Act. Relat.
, vol.12
, Issue.4
, pp. 349-356
-
-
Veith, G.D.1
Mekenyan, O.C.2
-
25
-
-
2842571355
-
Studies on inhibition of enzymic activity on ATPase of carp tissues and QSARs
-
J.-B. Xu, and T.-S. Jing Studies on inhibition of enzymic activity on ATPase of carp tissues and QSARs Chem. J. Chin. Univ. 19 12 1998 1920 1924
-
(1998)
Chem. J. Chin. Univ.
, vol.19
, Issue.12
, pp. 1920-1924
-
-
Xu, J.-B.1
Jing, T.-S.2
-
26
-
-
15244361191
-
The toxicity of nitrobenzenes to Bacillus subtilis and the QSAR study
-
J.-B. Xu, and T.-S. Jing The toxicity of nitrobenzenes to Bacillus subtilis and the QSAR study Res. Environ. Sci. 15 5 2002 6 9
-
(2002)
Res. Environ. Sci.
, vol.15
, Issue.5
, pp. 6-9
-
-
Xu, J.-B.1
Jing, T.-S.2
-
27
-
-
0031474911
-
QSAR study of the toxicity of nitrobenzenes to river bacteria and Photobacterium phosphoreum
-
X. Yuan, G.-H. Lu, and P.-Z. Lang QSAR study of the toxicity of nitrobenzenes to river bacteria and Photobacterium phosphoreum Bull. Environ. Contam. Toxicol. 58 1997 123 127
-
(1997)
Bull. Environ. Contam. Toxicol.
, vol.58
, pp. 123-127
-
-
Yuan, X.1
Lu, G.-H.2
Lang, P.-Z.3
-
28
-
-
15244347466
-
QSAR study for the toxicity of nitrobenzene and phenol derivatives to Photobacterium phosphoreum
-
X. Yuan, X.-M. Zhao, Y.-H. Zhao, and P.-Z. Lang QSAR study for the toxicity of nitrobenzene and phenol derivatives to Photobacterium phosphoreum China Environ. Sci. 17 5 1997 426 428
-
(1997)
China Environ. Sci.
, vol.17
, Issue.5
, pp. 426-428
-
-
Yuan, X.1
Zhao, X.-M.2
Zhao, Y.-H.3
Lang, P.-Z.4
-
29
-
-
0037157723
-
Computational studies on the infrared vibrational spectra, thermodynamic properties, detonation properties and pyrolysis mechanism of octanitrocubane
-
J. Zhang, and H.-M. Xiao Computational studies on the infrared vibrational spectra, thermodynamic properties, detonation properties and pyrolysis mechanism of octanitrocubane J. Chem. Phys. 116 24 2002 10674 10683
-
(2002)
J. Chem. Phys.
, vol.116
, Issue.24
, pp. 10674-10683
-
-
Zhang, J.1
Xiao, H.-M.2
-
30
-
-
0030902946
-
Quantitative structure-activity relationships of nitroaromatic compounds to four aquatic organisms
-
Y.-H. Zhao, X. Yuan, and G.-D. Ji Quantitative structure-activity relationships of nitroaromatic compounds to four aquatic organisms Chemosphere 34 8 1997 1837 1844
-
(1997)
Chemosphere
, vol.34
, Issue.8
, pp. 1837-1844
-
-
Zhao, Y.-H.1
Yuan, X.2
Ji, G.-D.3
|