-
QSPR
Correlation of Free-Radical Polymerization Chain-Transfer Constants for Styrene
(A. R. Katritzky, F.H. Ignatz-Hoover, R. Petrukhin, M. Karelson) J. Chem. Inf. Comput. Sci., 2001,
41, 295.
-
Correlation
of the Solubilities of Gases and Vapors in Methanol and Ethanol with Their
Molecular Structures
(A. R. Katritzky, D.B. Tatham, U. Maran) J. Chem. Inf. Comput. Sci., 2001, 41,
358.
-
CODESSA-Base
Theoretical QSPR Model for Hydantoin HPLC-RT Lipophilicities
(A. R. Katritzky, S. Perumal,
R. Petrukhin, E. Kleinpeter) J.
Chem. Inf. Comput. Sci., 2001, 41, 569.
-
A QSRR-Treatment of Solvent Effects on the Decarboxylation of
6-Nitrobenzisoxazole-3-carboxylates Employing Molecular Descriptors
(A. R. Katritzky, S. Perumal, R. Petrukhin) J. Org. Chem., 2001,
66, 4036.
-
Interpretation
of Quantitative Structure - Property and -Activity Relationships
(A. R. Katritzky, R. Petrukhin, D. Tatham, S. Basak, E. Benfenati, M. Karelson, U. Maran) J. Chem. Inf. Comput. Sci., 2001,
41, 679.
-
Theoretical
Descriptors for the Correlation of Aquatic Toxicity of Environmental Pollutants
by Quantitative Structure-Toxicity Relationships
(A. R. Katritzky, D.B. Tatham, U.
Maran) J. Chem. Inf. Comput. Sci., 2001, 41, 1162.
-
QSPR
Analysis of Flash Points
(A. R. Katritzky, R. Petrukhin, R. Jain, M. Karelson) J. Chem. Inf. Comput. Sci., 2001,
41, 1521.
-
Perspective
on the Relationship between Melting Points and Chemical Structure
(A. R. Katritzky, R. Jain, A. Lomaka, R. Petrukhin, U. Maran, M. Karelson) Crystal Growth & Design, 2001, 1,
261.
-
QSAR
Correlations of the Algistatic Activity of 5-Amino-1-aryl-1H-tetrazoles
(A. R. Katritzky,
R. Jain, R. Petrukhin, S.N. Denisenko, T. Schelenz) S. Q. Env. Res., 2001,
12, 259.
-
QSPR
Correlation and Predictions of GC Retention Indexes for Methyl-Branched
Hydrocarbons Produced by Insects
(A. R. Katritzky, K. Chen, U. Maran, D.A. Carlson) Anal. Chem., 2000, 72,
101.
-
Structurally
Diverse Quantitative Structure-Property Relationship Correlations of
Technologically Relevant Physical Properties
(A. R. Katritzky, U. Maran, V.S. Lobanov, M.
Karelson) J. Chem. Inf. Comput. Sci., 2000 40, 1.
-
Prediction
of Liquid Viscosity for Organic Compounds by a Quantitative Structure-Property
Relationship
(A. R. Katritzky, K. Chen, Y. Wang, M. Karelson, B. Lucic, N. Trinajstic, T. Suzuki, G. Shuurmann) J. Phys. Org. Chem., 2000,
13, 80.
-
A
Comprehensive QSAR Treatment of the Genotoxicity of Heteroaromatic and Aromatic
Amines
(A. R. Katritzky, U. Maran, M. Karelson) Quant.
Struct. Act. Relat. Pharmacol. Chem. Biol., 1999, 18, 3.
-
A
New Efficient Approach for Variable Selection Based on Multiregression:
Prediction of Gas Chromatographic Retention Times and Response Factors
(A. R. Katritzky, B. Lucic, N. Trinajstic, S. Sild, M. Karelson,)
J. Chem. Inf. Comput. Sci., 1999, 39, 610.
-
QSPR
Treatment of Solvent Scales
(A. R. Katritzky, T. Tamm, Y. Wang, S. Sild, M. Karelson) J. Chem. Inf. Comput. Sci., 1999,
39, 684.
-
A
Unified Treatment of Solvent Properties
(A. R. Katritzky, T. Tamm, Y. Wang, M.
Karelson) J. Chem. Inf. Comput. Sci., 1999, 39, 692.
-
QSPR
and QSAR Models Derived Using Large Molecular Descriptor Spaces. A Review of
CODESSA Applications
(A. R. Katritzky, M. Karelson, U. Maran, Y. Wang) Collect. Czech. Chem. Commun., 1999,
64, 1551.
-
Insights
into Sulfur Vulcanization from QSPR Quantitative Structure-Property
Relationship Studies
(A. R. Katritzky, F. Ignatz-Hoover, V.S. Lobanov, M. Karelson) Rubber Chem. Technol., 1999, 72,
318.
-
Normal
Boiling Points for Organic Compounds: Correlation and Prediction by a
Quantitative Structure - Property Relationship (A. R. Katritzky, V.S. Lobanov, M.
Karelson) J. Chem. Inf. Comput. Sci., 1998, 38, 28.
-
Quantitative
Structure - Property Relationship (QSPR) Correlation of Glass Transition
Temperatures of High Molecular Weight Polymers
(A. R. Katritzky, S. Sild, V. Lobanov, M.
Karelson) J. Chem. Inf. Comput. Sci., 1998, 38, 300.
-
Correlation
of the Aqueous Solubility of Hydrocarbons and Halogenated Hydrocarbons with
Molecular Structure
(A. R. Katritzky, P.D.T. Huibers)
J. Chem. Inf. Comput. Sci., 1998, 38, 283.
-
Relationship
of Critical Temperatures to Calculated Molecular Properties
(A. R. Katritzky, L. Mu, M.
Karelson) J. Chem. Inf. Comput. Sci., 1998, 38, 293 .
-
QSPR
Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water-Air
Partition Coefficients
(A. R. Katritzky, Y. Wang, S. Sild, T. Tamm, M. Karelson) J. Chem. Inf. Comput. Sci., 1998,
38, 720.
-
General
Quantitative Structure-Property Relationship Treatment of the Refractive Index
of Organic Compounds
(A. R. Katritzky, S. Sild, M. Karelson) J. Chem. Inf. Comput. Sci., 1998, 38,
840.
-
Correlation
and Prediction of the Refractive Indices of Polymers by QSPR
(A. R. Katritzky, S. Sild, M.
Karelson) J. Chem. Inf. Comput. Sci., 1998, 38, 1171.
-
Prediction
of Critical Micelle Concentration Using a Quantitative Structure-Property
Relationship Approach. 2. Anionic Surfactants
(A. R. Katritzky, P.D.T. Huibers, V.S.
Lobanov, D.O. Shah, M. Karelson) J. Colloid and Interface Sci., 1997, 187,
113.
-
QSPR
as a Means of Predicting and Understanding Chemical and Physical Properties in
Terms of Structure
(A. R. Katritzky, M. Karelson, V.S. Lobanov) Pure Appl. Chem., 1997, 69,
245.
-
Predicting
Surfactant Cloud Point from Molecular Structure
(A. R. Katritzky, P.D.T. Huibers, D.O.
Shah) J. Colloid and Interface Sci., 1997, 193, 132.
-
Prediction
of Melting Points for the Substituted Benzenes: A QSPR Approach
(A. R. Katritzky, U. Maran,
M. Karelson, V.S. Lobanov) J. Chem.
Inf. Comput. Sci., 1997, 37, 913.
-
QSPR
Treatment of the Unified Nonspecific Solvent Polarity Scale
(A. R. Katritzky, L. Mu, M.
Karelson) J. Chem. Inf. Comput. Sci., 1997, 37, 756.
-
Prediction
of Critical Micelle Concentration Using a Quantitative Structure-Property
Relationship Approach. 1. Nonionic Surfactants
(A. R. Katritzky, P.D.T. Huibers, V.S.
Lobanov, D.O. Shah, M. Karelson) Langmuir, 1996, 12, 1462.
-
Correlation
of Boiling Points with Molecular Structure. 1.
A Training Set of 298 Diverse Organics and a Test Set of 9 Simple Inorganics
(A. R. Katritzky, L. Mu, V.S. Lobanov, M. Karelson) J. Phys. Chem., 1996, 100,
10400.
-
Quantum-Chemical
Descriptors in QSAR/QSPR Studies
(A. R. Katritzky,
M. Karelson, V.S. Lobanov) Chem.
Rev., 1996, 96, 1027.
-
Prediction
of Polymer Glass Transition Temperatures Using A General Quantitative
Structure-Property Relationship Treatment
(A. R. Katritzky, P. Rachwal, K.W. Law, M.
Karelson, V.S. Lobanov) J. Chem.
Inf. Comput. Sci., 1996, 36, 879.
-
A QSPR Study of the Solubility of Gases and Vapors in Water
(A. R. Katritzky, L. Mu, M.
Karelson) J. Chem. Inf. Comput. Sci., 1996, 36,
1162.
-
Comprehensive
Descriptors for Structural and Statistical Analysis. 1 Correlations Between
Structure and Physical Properties of Substituted Pyridines
(A. R. Katritzky, V.S. Lobanov,
M. Karelson, R. Murugan, M.P. Grendze, J.E. Toomey Jr.) Rev. Roum. Chim., 1996, 41,
851.
-
QSPR:
The Correlation and Quantitative Prediction of Chemical and Physical Properties
from Structure
(A. R. Katritzky, V.S. Lobanov, M. Karelson) Chem. Soc. Rev., 1995,
279.
-
Predicting
Physical Properties from Molecular Structure
(A. R. Katritzky, R.Murugan, M.P. Grendze,
J.E. Toomey, Jr, M. Karelson, V. Lobanov, P. Rachwal) Chem. Tech., 1994,
24, 17.
-
Prediction
of Gas Chromatogrphic Retention Times and Response Factors Using a General
Quantitative Structure-Property Relationship Treatment
(A. R. Katritzky, E.S. Ignatchenko,
R.A. Barcock, V.S. Lobanov, M. Karelson)
Anal. Chem., 1994, 66, 1799.
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