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4
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6
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0003820281
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JAI Press Stanford, Conn QSAR is very frequently used for modelling various biologically-based phenomena, like drug design, environmental studies, various branches of biochemistry, food chemistry etc; only in the last 5 years the term QSAR has been used 1426 times in the titles, abstracts or as key words in scientific papers [information retrieved from the Science Citation Database, October, 2000]. In many of these papers substituent constants are used as descriptors of substituent effects
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Charton M., Charton B. Advances in Quantitative Structure-Property Relationships. 1999;JAI Press, Stanford, Conn, QSAR is very frequently used for modelling various biologically-based phenomena, like drug design, environmental studies, various branches of biochemistry, food chemistry etc; only in the last 5 years the term QSAR has been used 1426 times in the titles, abstracts or as key words in scientific papers [information retrieved from the Science Citation Database, October, 2000]. In many of these papers substituent constants are used as descriptors of substituent effects.
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(1999)
Advances in Quantitative Structure-Property Relationships
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Charton, M.1
Charton, B.2
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16
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0011190497
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-
NICS is a magnetic index of aromaticity. It is defined as a negative value of the absolute magnetic shielding computed at ring centres. Negative value of NICS denotes aromaticity
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Schleyer P.v.R., Maerker C., Dransfield A., Jiao H., Eikema Hommes N.J.R.v. J. Am. Chem. Soc. 118:1996;6317 NICS is a magnetic index of aromaticity. It is defined as a negative value of the absolute magnetic shielding computed at ring centres. Negative value of NICS denotes aromaticity, positive one - antiaromaticity.
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J. Am. Chem. Soc.
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Schleyer V. P, R.1
Maerker, C.2
Dransfield, A.3
Jiao, H.4
Eikema Hommes, N.J.R.V.5
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Krygowski T.M., Cyrański M.K., Czarnocki Z., Häfelinger G., Katritzky A.R. Tetrahedron. 56:2000;1783.
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Krygowski, T.M.1
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Czarnocki, Z.3
Häfelinger, G.4
Katritzky, A.R.5
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23
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0043073745
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- based on kinetics of nucleophilic aromatic substitution, for the details see [4] and [5]
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- based on kinetics of nucleophilic aromatic substitution, for the details see [4] and [5].
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27
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0000677431
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Brownlee R.T.C., Huitchinson R.E.J., Katritzky A.R., Tidwell T.T., Topsom R.D. J. Am. Chem. Soc. 90:1968;1757.
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Huitchinson, R.E.J.2
Katritzky, A.R.3
Tidwell, T.T.4
Topsom, R.D.5
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28
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0042072085
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+ based on Eq. (1b) for seven-membered fragment is only -0.28
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+ based on Eq. (1b) for seven-membered fragment is only -0.28.
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29
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0004133516
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Pittsburgh, PA: Gaussian Inc
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Frisch M.J.et al. GAUSSIAN 94. 1995;Gaussian Inc, Pittsburgh, PA.
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GAUSSIAN 94
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Frisch, M.J.1
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