Publication List (1996-2000).
- 88. A.R. Katritzky, M. Karelson and A.P. Well,
Aromaticity as a Quantitative Concept. 6. Aromaticity Variation with Molecular
Environment
J. Org. Chem., 61, 1619-1623 (1996).
- 89. M. Karelson, V.S. Lobanov, and A.R. Katritzky
Quantum-Chemical Descriptors in QSAR/QSPR Studies
Chem. Rev., 96, 1027-1043 (1996).
- 90. M. Karelson, U. Maran, and A.R. Katritzky
Theoretical Study of the Keto-Enol Tautomerism in Aqueous Solutions
Tetrahedron, 52, 11325-11328 (1996).
- 91. A.R. Katritzky, P. Rachwal, K.W. Law, M. Karelson, and V.S.
Lobanov
Prediction of Polymer Glass Transition Temperatures Using a General
Quantitative Structure-Property Relationship Treatment
J. Chem. Inf. Comput. Sci., 36, 879-884 (1996).
- 92. P. Huibers, V.S. Lobanov, D.O. Shah, and M. Karelson
Prediction of Critical Micelle Concentration Using a General Quantitative
Structure-Property Relationship Approach. I. Nonionic Surfactants.
Langmuir, 12, 1462-1470 (1996).
- 93. A.R. Katritzky, Lan Mu, V.S. Lobanov and M. Karelson
Correlation of Boiling Points with Molecular Structure. I A Training
Set of 298
Diverse Organics and a Test Set of 9 Simple Inorganics,
J. Phys. Chem., 100, 10400-10407 (1996).
- 94. J. Leis, K. Pihlaja, and M. Karelson
Synthesis of 1-Phenyl-2,4-Dimethylphosphole, the Dimer of 1-Phenyl-3,4-
Dimethylphosphole-1-Oxide and 1-Phenyl-3,4-Dimethyl-2,5-Dihydrophosphole-
1-Oxide
Zh. Org. Khim., 32, 446-448 (1996).
- 95. M. Karelson and G,H.F. Diercksen
Models for Simulating Molecular Properties in Condensed Systems
Lecture Notes of NATO Advanced Study Institute, Bad Windsheim, Germany,
1996, pp. 195-235.
- 96. M. Karelson
Molecular Properties and Spectra in Solution
Lecture Notes of NATO Advanced Study Institute, Bad Windsheim, Germany,
1996, pp. 153-192.
- 97. A.R. Katritzky, V.S. Lobanov, M. Karelson, R. Murugan, M.P.
Grendze, and J.E. Toomey,
Comprehensive Descriptors for Structural and Statistical Analysis, 1. Correlations
Between
Structure and Physical Properties of Pyridines,
Rev. Roum. Chim., 41, 851-867 (1996)
- 98. U. Maran, M. Karelson, and A.R. Katritzky
A Comparative AM1 and Ab Initio Study of the Intramolecular Proton Transfer
in
Tautomeric Organic Compounds,
Int. J. Quant. Chem., 23S, 41-49 (1996).
- 99. A.R. Katritzky, P.A. Shipkova, M. Qi, D. Nichols, R.D. Burton, C.H.
Watson, J.R. Eyler,
T.Tamm, M.C. Zerner and M.Karelson
Study of Radical Merostabilization by Electrospray FTICR/MS
J. Am. Chem. Soc. 118, 11905-11911 (1996).
- 100. M. Karelson
Use of Semiempirical Quantum-Chemical Molecular Descriptors in QSAR/QSPR
Abstr. Pap. Am. Chem. Soc., 211, 154-COMP (1996).
- 101. P.D.T. Huibers, V.S. Lobanov, D.O. Shah, A.R. Katritzky, M. Karelson
Predicting Surfactant Critical Micelle Concentration from Structure
Abstr. Pap. Am. Chem. Soc., 212, 42-COLL (1996).
- 102. A.R. Katritzky, L. Mu, M. Karelson
A QSPR Study of the Solubility of Gases and Vapors in Water
J. Chem. Inf. Comput. Sci., 36, 1162-1168 (1996).
- 103. P. Huibers, A.R. Katritzky, V.S. Lobanov, D.O. Shah, and M. Karelson
Prediction of Critical Micelle Concentration Using a General Quantitative
Structure-
Property Relationship Approach. I. Anionic Surfactants.
J.Colloid Interf. Sci., 187, 113-120 (1997).
- 104. A.R. Katritzky, M. Karelson and V.S. Lobanov
QSPR as a means of predicting and understanding chemical and physical properties
in
terms of structure
Pure & Appl. Chem., 69 , 246-248 (1997).
- 105. U. Maran, T.A. Pakkanen, and M. Karelson
An ab initio Study of the Menshutkin Reaction
J. Mol. Struct. (THEOCHEM), 397 , 263-272 (1997).
- 106. A.R. Katritzky, Lan Mu, and M. Karelson
QSPR Treatment of Unified Solvent Polarity Scale
J. Chem. Inf. Comput. Sci., 37 , 756-762 (1997).
- 107. A.R. Katritzky, U. Maran, M. Karelson, V.S. Lobanov
Prediction of Melting Points for the Substituted Benzenes
J. Chem. Inf. Comput. Sci., 37 , 913-919 (1997).
- 108. M. Karelson
Quantum Chemical Treatment of Molecules in Condensed Disordered Media,
Adv. Quant. Chem., 28 , 142-159 (1997).
- 109. J. Karwowski and M. Karelson (Eds.)
Recent Advances in Computational Quantum Chemistry,
Adv. Quant. Chem., vol. 28, Academic Press, New York, 1997.
- 110. M.Karelson and G.H.F. Diercksen
Models for Simulating Molecular Properties in Condensed Systems,
in: "Problem Solving in Computational Molecular Science: Molecules
in Different
Environments", S. Wilson and G.H.F. Diercksen (Eds.), Kluwer Academic
Publ., Dordrecht,
1997, 215-248.
- 111. M.Karelson
Molecular Properties and Spectra in Solution
in: "Problem Solving in Computational Molecular Science: Molecules
in Different
Environments", S. Wilson and G.H.F. Diercksen (Eds.), Kluwer Academic
Publ., Dordrecht,
1997, 353-387.
-
112. A.R. Katritzky, V.S. Lobanov, and M. Karelson
Normal Boiling Points for Organic Compounds: Correlation and Prediction
by a Quantitative Structure-Property Relationship J. Chem.
Inf. Comput. Sci., 38, 28-41 (1998).
-
113. K. Sak, M. Karelson, and J. Järv Quantum
Chemical Modelling of the Effect of Proline Residues on Peptide Conformation
Int J. Quant. Chem., 66, 391-396 (1998).
-
114. A.R. Katritzky, Lan Mu, and M. Karelson Relationships
of Critical Temperatures to Calculated Molecular Properties
J. Chem. Inf. Comput. Sci., 38, 293-299 (1998).
-
115. A.R. Katritzky, S. Sild, V. Lobanov, and M. Karelson
Quantitative Structure-Property Relationship (QSPR) Correlation of Glass
Transition Temperatures of High Molecular Weight Polymers J.
Chem. Inf. Comput. Sci., 38, 300-304 (1998).
-
116. A.R. Katritzky, R.D. Burton, Ming Qi, P.A. Shipkova, C.H.
Watson, Z. Dega-Szafran, J.R. Eyler, M. Karelson, U. Maran, and M.C. Zerner
Fourier transform ion cyclotron resonance mass spectrometry and theoretical
studies of gas phase SN2 nucleophilic substitution reactions at sp3-carbon
atoms J. Chem. Soc. Perkin Trans. 2, 825-834 (1998).
-
117. U. Maran, A.R. Katritzky, and M. Karelson
Theoretical study of aminoalkylation in the Mannich reaction of furan with
methyleneimminium salt Int. J. Quant. Chem. 67, 359-366
(1998).
-
118. J. Leis, K. D. Klika, and M. Karelson Solvent
Polarity Effects on the E/Z Conformational Equilibrium of N-1-Naphthylamides
Tetrahedron, 54, 7497-7504 (1998).
-
119. J. Leis, G.P. Schiemenz, and M. Karelson Stereochemistry
of Arylamides. 1. NMR Spectra of Some N-(1-Naphthyl)amides
ACH Models in Chemistry, 135, 157-171 (1998).
-
120. J. Leis, U. Maran, G.P. Schiemenz, and M. Karelson
Stereochemistry of Arylamides. 2. AM1 SCF and SCRF Quantum-Chemical Modelling
of Some N-(1-Naphthyl)amides ACH Models in Chemistry, 135,
173-181 (1998).
-
121. M.C. Menziani, P.G. De Benedetti, and M. Karelson
Theoretical Descriptors in Quantitative Structure-Affinity and Selectivity
Relationship Study of Potent N4-Substituted Arylpiperazine 5-HT1A
Receptor Antagonists Bioorg. & Med. Chem., 6, 535-550
(1998).
-
122. A.R. Katritzky, P.A. Shipkova, M. Qi, R.D. Burton, C.H.
Watson, J.R. Eyler, and M. Karelson Cation tagging for monitoring
gas phase reactions. Electrospray FTICR/MS study of ester pyrolysis
Int. J. Mass Spectr. Ion Proc., 175, 149-157 (1998).
-
123. A.R. Katritzky, M. Karelson, S. Sild, T.M. Krygowski,
and K. Jug Aromaticity as a Quantitative Concept - Part VII:
Aromaticity Reaffirmed as a Multi-Dimensional Characteristic
J.Org. Chem, 63, 5228-5231 (1998).
-
124. J. Leis, A. Pihl, K. Pihlaja, and M. Karelson
Reaction of 1-naphthylamine with methyl ketones ACH Models
in Chemistry, 135, 573-581 (1998).
-
125. A.R. Katritzky, Y. Wang, S. Sild, T. Tamm, and M. Karelson
QSPR Studies on Vapor Pressure, Aqueous Solubility and the Prediction of
Water-Air Partition Coefficients. J. Chem. Inf. Comput. Sci.
38,
720-725 (1998).
-
126. A.R. Katritzky, S. Sild, and M. Karelson General
Quantitative Structure-Property Relationship Treatment of the Refractive
Index of Organic Compounds J. Chem. Inf. Comput. Sci., 38,
840-844 (1998).
-
127. A.R. Katritzky, S. Sild, and M. Karelson Correlation and
Prediction of the Refractive Indices of Polymers by QSPR J. Chem.
Inf. Comput. Sci., 38, 1171-1176 (1998).
-
128. M. Karelson and A. Perkson QSPR Prediction of Densities
of Organic Liquids Computers & Chemistry, 00, 1-11 (1998).
-
129. T. Tamm, J. Tamm, and M. Karelson A Quantum-Mechanical Study
of Oxidized Oligopyrroles Int. J. Quant. Chem. 71, 101-109
(1999).
- 130. U. Maran, A.R. Katritzky, and M. Karelson A Comprehensive QSAR Treatment of the Genotoxicity of Heteroaromatic and Aromatic Amines Quant. Struct-Act. Rel., 18, 1-9 (1999).
- 131. M. Karelson and J. Leis Quantum-Chemical Study of the Stereochemistry of Some N,N-Diarylamides Proc. Est. Acad. Sci Chem. 48, 3-12 (1999).
- 132. M. Karelson and A. Perkson QSPR Prediction of Densities of Organic Liquids Computers & Chemistry, 23, 49-59 (1999).
- 133. J. Leis, K.D. Klika, K. Pihlaja and M. Karelson Dynamic Processes in N-Acylated 1,2-dihydro-2,2,4-trimethylbenzo(h)quinoline:
- A Comparative Study by NMR Spectroscopy and Quantum Chemistry
- Tetrahedron, 55, 5227-5238 (1999).
- 134. M. Karelson, U. Maran, Y. Wang, A.A. Katritzky,
- QSPR and QSAR Models Derived with CODESSA Multipurpose Statistical Analysis Software.
- AAAI Tech. Report, SS-99-01, 12-23 (1999).
- 135. B. Lucic, N. Trijnastic, S. Sild, M. Karelson, and A.R. Katritzky A new efficient approach for variable selection based on multiregression: Prediction of gas chromatographic retention times and response factors J. Chem. Inf. Comput. Sci.,39, 610-621 (1999).
- 136. A.R. Katritzky, T. Tamm, Y. Wang, S. Sild, and M. Karelson QSPR Treatment of Solvent Scales J. Chem. Inf. Comput. Sci., 39, 684-691 (1999).
- 137. A.R. Katritzky, T. Tamm, Y. Wang and M. Karelson A Unified Treatment of Solvent Properties J. Chem. Inf. Comput. Sci., 39, 692-698 (1999).
- 138. A.R. Katritzky, K. Chen, Y. Wang, M. Karelson, B. Lucic, N. Trinajstic, T. Suzuki and G. SchüürmannPrediction of liquid viscosity for organic compounds by a quantitative structure-property relationship, J. Phys. Org. Chem., 12, 1-7 (1999).
- 139. M. Karelson, U. Maran, Y. Wang, and A.R. Katritzky QSPR and QSAR models derived using large descriptor spaces, Collect. Czech. Chem. Commun., 64, 1551-1571 (1999).
- 140. K. Sak, M. Karelson and J. Järv Quantum chemical modeling of the amino acid side chain effects on peptide conformation, Bioorg. Chem. 27, 434-442 (1999).
- 141. M.C. Menziani, M. Montorsi, P.G. De Benedetti, and M. Karelson Relevance of Theoretical Descriptors in QSAR Analysis of G-protein Receptor Antagonists Bioorg. & Med. Chem., 7, 2437-2451 (1999).
- 142. F. Ignatz-Hoover, A.R. Katritzky, V.S. Lobanov, and M. Karelson Insights into Sulfur Vulcanization from QSPR Studies. Rubber Chem. and Technol. 72, 318-333 (1999).
- 143. ZINDO, version 99.1, M. C. Zerner, J. E. Ridley, A. D. Bacon, W. D. Edwards, J. D. Head, J. McKelvey, J. C. Culberson, P. Knappe, M. G. Cory, B. Weiner, J. D. Baker, W. A. Parkinson, D. Kannis, J. Yu, N. Roesch, M. Kotzian, T. Tamm, M. Karelson, X. Zheng, G. Pearl, A. Broo, K. Albert, J. M. Cullen, C. J. Cramer, D. G. Truhlar, J. Li, G. D. Hawkins and D. A. Liotard, QTP, Gainesville, July-Sept. 1999.
- 144. A.R. Katritzky, U. Maran, V.S. Lobanov, and M. Karelson Structurally Diverse QSPR Correlations of Technologically Relevant Physical Properties J. Chem. Inf. Comput. Sci., 40, 1-18 (2000).
- 145. S. Yamamoto, G.H.F. Diercksen, and M. Karelson An ab initio CI study of electronic spectra of substituted free-base porphyrins, Chem. Phys. Lett., 318, 590-596 (2000).
- 146. A.R. Katritzky, K. Chen, Y. Wang, M. Karelson, B. Lucic, N. Trinajstic, T. Suzuki and G. Schüürmann Prediction of liquid viscosity for organic compounds by a quantitative structure-property relationship, J. Phys. Org. Chem., 13, 80-86 (2000).
- 147. M. Karelson Molecular Descriptors in QSAR/QSPR J. Wiley & Sons, New York, 2000, 430 pp.
- 148. R. Hiob and M. Karelson Quantitative Relationship between Rate Constants of the Gas Phase Homolysis of C - X Bonds and Molecular Descriptors J. Chem. Inf. Comput. Sci., 40, 1062-1071 (2000).
- 149. M. Karelson, S.Sild, and U. Maran Non-linear QSAR Treatment of Genotoxicity Mol. Simulat., 24, 229-242 (2000).
Last update: November 26, 2002