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-HT1_A 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).