Dan C. Fara, PhD, 2004, juh. Mati Karelson. QSPR Modelling of Complexation and Distribution of Organic Compounds. Tartu Ülikool

Ruslan Svetlitski, MSc, 2004, juh. Mati Karelson. QSPR Modelling of Lanthanide-Organic Complex Stability Constants,. Tartu Ülikool

Andre Lomaka, PhD, 2003, juh. Mati Karelson. Biomedical Applications of Predictive Computational Chemistry. Tartu Ülikool

Iiris Kahn, MSc, 2003, juh. Mati Karelson. Molecular Descriptors in Quantitative Structure-Property Analysis. Tartu Ülikool

Konstantin Kirichenko, PhD, 2003, juh. Mati Karelson. Benzotriazole – Mediated Carbon-Carbon Bond Formation. Tartu Ülikool

Tarmo Tamm, PhD, 2003, juh. Mati Karelson, Jüri Tamm. Quantum-Chemical Modelling of Polypyrrole. Tartu Ülikool

Anti Perkson, PhD, 2002, juh. Mati Karelson. Synthesis and Characterisation of Nanostructured Carbon. Tartu Ülikool

Ruslan Petrukhin, PhD, 2001, juh. Mati Karelson. Industrial Application of Quantitative Structure-Property Relationships. Tartu Ülikool

Sulev Sild, PhD, 2001, juh. Mati Karelson. QSPR/QSAR approaches for complex molcular systems. Tartu Ülikool

Jaan Leis, PhD, 1998, juh. Mati Karelson. Conformational Dynamics and Equilibria in Amides. Tartu Ülikool

Sulev Sild, MSc, 1998, juh. Mati Karelson. QSPR Approach for Theoretical Modeling of Polymers. Tartu Ülikool

Tarmo Tamm, MSc, 1998, juh. Mati Karelson, Jüri Tamm. Oksüdeeritud oligopürrooolide ja polüpürrooli teoreetiline uurimine. Tartu Ülikool

Uko Maran, PhD, 1997, juh. Mati Karelson. Quantum-Mechanical Study of Potential Energy Surfaces in Different Enviroments. Tartu Ülikool

Mu Lan, PhD, 1996, juh. Mati Karelson, Alan R. Katritzky. QSPR Treatment of Solvent Effects on Physical Properties in Liquids and Solutions. Florida Ülikool

Tiit Jürimäe, MSc, 1995, juh. Mati Karelson. A Theoretical Study of Five-Membered Heterocycle and Metallocycle Oligomers. Tartu Ülikool

Victor Lobanov, PhD, 1995, juh. Mati Karelson. Quantitative Structure-Property Relationships in Large Descriptor Spaces. Tartu Ülikool

Jaan Leis, MSc, 1994, juh. Mati Karelson. Isomerism in Hindered N-Arylamides: Structure and Stereodynamics. Tartu Ülikool

Kalju Kahn, MSc, 1994, juh. Mati Karelson. Poly-(N-Ethyl-4-Vinylpyridine) Synthesis and Complexes with DNA. Tartu Ülikool

Toomas Tamm, DSc, 1993, juh. Mati Karelson. Quantum-Chemical Simulation of Solvent Effects. Tartu Ülikool

Uko Maran, MSc, 1993, juh. Mati Karelson. Ab initio and semiempirical study of the Memshutkin reaction. Tartu Ülikool

Kahn, I., Fara, D., Karelson, M., Maran, U. & Andersson, P. L. (2005). QSPR treatment of the soil sorption coefficients of organic pollutants. Journal of Chemical Information and Modeling, 45(1), 94-105.

Katritzky, A. R., Dobchev, D. A., Hür, E., Fara, D. C. & Karelson, M. (2005). QSAR treatment of drugs transfer into human breast milk. Bioorganic & Medicinal Chemistry, 13(5), 1623-1632.

Katritzky, A. R., Jain, R., Lomaka, A., Petrukhin, R., Karelson, M., Visser, A. E., & Rogers, R. D. (2005). Correlation of the melting points of potential ionic liquids (imidazolium bromides and benzimidazolium bromides) using the CODESSA Program (vol 42, pg 225, 2002). Journal of Chemical Information and Modeling, 45(2), 533-534.

Tamm, T., Tamm, J. & Karelson, M. (2005). Complexes of oligopyrrole dications with inorganic anions: a comparative theoretical HF/post-HF study. Synthetic Metals, 149(1), 47-52.

Karelson, M. Quantum-Chemical Descriptors in QSAR, Chapter 26 in: Computational Medicinal Chemistry and Drug Discovery, Eds. J.P. Tollenaere, P. Bultinck, H. De Winter and W. Langenaeker, Marcel Dekker, New York, 2004, 794 pp.

Katritzky, A. R., Fara, D. C. & Karelson, M. (2004). QSPR of 3-aryloxazolidin-2-one antibacterials. Bioorganic & Medicinal Chemistry, 12(11), 3027-3035.

Katritzky, A. R., Fara, D. C., Yang, H. F., Karelson, M., Suzuki, T., Solov'ev, V. P. & Varnek, A. (2004). Quantitative structure-property relationship modeling of beta-cyclodextrin complexation free energies. Journal of Chemical Information and Computer Sciences, 44(2), 529-541.

Katritzky, A. R., Fara, D. C., Yang, H. F., Tämm, K., Tamm, T. & Karelson, M. (2004). Quantitative Measures of Solvent Polarity. Chemical Reviews, 104(1), 175-198.

Katritzky, A. R., Kuanar, M., Fara, D. C., Karelson, M. & Acree, W. E. (2004). QSPR treatment of rat blood : air, saline : air and olive oil: air partition coefficients using theoretical molecular descriptors. Bioorganic & Medicinal Chemistry, 12(17), 4735-4748.

Tämm, K., Fara, D. C., Katritzky, A. R., Burk, P., & Karelson, M. (2004). A quantitative structure-property relationship study of lithium cation basicities. Journal of Physical Chemistry A, 108(21), 4812-4818.

Hetenyi, C., Maran, U. & Karelson, M. (2003). A Comprehensive Docking Study on the Selectivity of Binding of Aromatic Compounds to Proteins. Journal of Chemical Information and Computer Sciences, 43(5), 1576-1583.

Katritzky, A. R., Kirichenko, K., Ji, Y., Steel, P. J. & Karelson, M. (2003). Syntheses of 3-Hydroxymethyl-2,3-Dihydrobenzofurans and 3-Hydroxymethylbenzofurans. ARKIVOC, VI, 49-61.

Katritzky, A. R., Oliferenko, P., Oliferenko, A., Lomaka, A. & Karelson, M. (2003). Nitrobenzene Toxicity: QSAR Correlations and Mechanistic Interpretations. Journal of Physical Organic Chemistry, 16(10), 811-817.

Andersson, P. L., Maran, U., Fara, D., Karelson, M. & Hermens, J. L. M. (2002). General and Class Specific Models for Prediction of Soil Sorption Using Various Physicochemical Descriptors. Journal of Chemical Information and Computer Sciences, 42(6), 1450-1459.

Fitch, W. L., McGregor, M., Katritzky, A. R., Lomaka, A., Petrukhin, R. & Karelson, M. (2002). Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure-Property Relationships. Journal of Chemical Information and Computer Sciences, 42(4), 830-840.

Hiob, R. & Karelson, M. (2002). QSPR Models Derived for the Kinetic Data of the Gas-Phase Homolysis of the Carbon-Methyl Bond. Computers & Chemistry, 26(3), 237-243.

Katritzky, A. R., Jain, R., Lomaka, A., Petrukhin, R., Karelson, M., Visser, A. E. & Rogers, R. D. (2002). Correlation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides and Benzimidazolium Bromides) Using the CODESSA Program. Journal of Chemical Information and Computer Sciences, 42(2), 225-231.

Katritzky, A. R., Lomaka, A., Petrukhin, R., Jain, R., Karelson, M., Visser, A. E. & Rogers, R. D. (2002). QSPR Correlation of the Melting Point for Pyridinium Bromides, Potential Ionic Liquids. Journal of Chemical Information and Computer Sciences, 42(1), 71-74.

Katritzky, A. R., Oliferenko, A., Lomaka, A. & Karelson, M. (2002). Six-Membered Cyclic Ureas as HIV-1 Protease Inhibitors: a QSAR Study Based on CODESSA PRO Approach. Bioorganic & Medicinal Chemistry Letters, 12(23), 3453-3457.

Katritzky, A. R., Petrukhin, R., Perumal, S., Karelson, M., Prakash, I. & Desai, N. (2002). A QSPR Study of Sweetness Potency Using the CODESSA Program. Croatica Chemica Acta, 75(2), 475-502.

Lučić, B., Bašic, I., Nadramija, D., Miličević, A., Trinajstić, N., Suzuki, T., Petrukhin, R., Karelson, M. & Katritzky, A. R. (2002). Correlation of Liquid Viscosity with Molecular Structure for Organic Compounds Using Different Variable Selection Methods. ARKIVOC, IV, 45-59.

Sak, K., Järv, J. & Karelson, M. (2002). 'Strain Effect' Descriptors for ATP and ADP Derivatives With Modified Phosphate Groups. Computers & Chemistry, 26(4), 341-346.

Sild, S. & Karelson, M. (2002). A General QSPR Treatment for Dielectric Constants of Organic Compounds. Journal of Chemical Information and Computer Sciences, 42(2), 360-367.

Tamm, T., Tamm, J. & Karelson, M. (2002). Theoretical Study of the Effect of Counterions on the Structure of Pyrrole Oligomers. International Journal of Quantum Chemistry, 88(2), 296-301.

Ignatz-Hoover, F., Petrukhin, R., Karelson, M. & Katritzky, A. R. (2001). QSRR Correlation of Free-Radical Polymerization Chain-Transfer Constants for Styrene. Journal of Chemical Information and Computer Sciences, 41(2), 295-299.

Karelson, M. & Lomaka, A. (2001). Quantum-chemical modeling of the tautomeric equilibria of modified anionic nucleic acid bases. ARKIVOC, III, 51-62.

Karelson, M. Theoretical Treatment of Solvent Effects on Electronic and Vibrational Spectra of Compounds in Condensed Media, In: “Handbook of Solvents”, Ed. G. Wypych, ChemTec Publishing, Toronto, 2001, pp. 607- 647.

Katritzky, A. R., Jain, R., Lomaka, A., Petrukhin, R., Maran, U. & Karelson, M. (2001). Perspective on the Relationship Between Melting Points and Chemical Structure. Crystal Growth & Design, 1(4), 261-265.

Katritzky, A. R., Petrukhin, R., Jain, R. & Karelson, M. (2001). QSPR Analysis of Flash Points. Journal of Chemical Information and Computer Sciences, 41(6), 1521-1530.

Katritzky, A. R., Petrukhin, R., Tatham, D., Basak, S., Benfenati, E., Karelson, M. & Maran, U. (2001). Interpretation of Quantitative Structure-Property and -Activity Relationships. Journal of Chemical Information and Computer Sciences, 41(3), 679-685.

Leis, J. & Karelson, M. (2001). A QSPR Model for the Prediction of the Gas-Phase Free Energies of Activation of Rotation Around the N-C(O) Bond. Computers & Chemistry, 25(2), 171-176.

Lomaka, A. & Karelson, M. (2001). A Pivot Algorithm for Generating Lowest Energy Structures of Peptides. Chemical Physics Letters, 346(3-4), 322-328.

Hiob, R. & Karelson, M. (2000). Quantitative Relationship Between Rate Constants of the Gas-Phase Homolysis of C-X Bonds and Molecular Descriptors. Journal of Chemical Information and Computer Sciences, 40(4), 1062-1071.

Karelson, M., Sild, S. & Maran, U. (2000). Non-Linear QSAR Treatment of Genotoxicity. Molecular Simulation, 24(4-6), 229-242.

Katritzky, A. R., Chen, K., Wang, Y. L., Karelson, M., Lučić, B., Trinajstić, N., Suzuki, T. & Schüürmann, G. (2000). Prediction of Liquid Viscosity for Organic Compounds by a Quantitative Structure-Property Relationship. Journal of Physical Organic Chemistry, 13(1), 80-86.

Katritzky, A. R., Maran, U., Lobanov, V. S. & Karelson, M. (2000). Structurally Diverse Quantitative Structure-Property Relationship Correlations of Technologically Relevant Physical Properties. Journal of Chemical Information and Computer Sciences, 40(1), 1-18.

M. Karelson, Molecular Descriptors in QSAR/QSPR, J. Wiley & Sons, New York, 2000, 430 pp.

Yamamoto, S., Diercksen, G. H. F. & Karelson, M. (2000). An Ab Initio CI Study of Electronic Spectra of Substituted Free-Base Porphyrins. Chemical Physics Letters, 318(6), 590-596.

Ignatz-Hoover, F., Katritzky, A. R., Lobanov, V. S. & Karelson, M. (1999). Insights into Sulfur Vulcanization From QSPR Quantitative Structure-Property Relationships Studies. Rubber Chemistry and Technology, 72(2), 318-333.

Karelson, M., Maran, U., Wang, Y. L. & Katritzky, A. R. (1999). QSPR and QSAR Models Derived Using Large Molecular Descriptor Spaces. A Review of CODESSA Applications. Collection of Czechoslovak Chemical Communications, 64(10), 1551-1571.

Karelson, M. & Perkson, A. (1999). QSPR Prediction of Densities of Organic Liquids. Computers & Chemistry, 23(1), 49-59.

Katritzky, A. R., Tamm, T., Wang, Y. L. & Karelson, M. (1999). A Unified Treatment of Solvent Properties. Journal of Chemical Information and Computer Sciences, 39(4), 692-698.

Katritzky, A. R., Tamm, T., Wang, Y. L., Sild, S., & Karelson, M. (1999). QSPR Treatment of Solvent Scales. Journal of Chemical Information and Computer Sciences, 39(4), 684-691.

Leis, J., Klika, K. D., Pihlaja, K. & Karelson, M. (1999). 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(16), 5227-5238.

Lučić, B., Trinajstić, N., Sild, S., Karelson, M. & Katritzky, A. R. (1999). A new efficient approach for variable selection based on multiregression: Prediction of gas chromatographic retention times and response factors. Journal of Chemical Information and Computer Sciences, 39(3), 610-621.

Maran, U., Karelson, M. & Katritzky, A. R. (1999). A Comprehensive QSAR Treatment of the Genotoxicity of Heteroaromatic and Aromatic Amines. Quantitative Structure-Activity Relationships, 18(1), 3-10.

Menziani, M. C., Montorsi, M., De Benedetti, P. G. & Karelson, M. (1999). Relevance of Theoretical Molecular Descriptors in Quantitative Structure-Activity Relationship Analysis of Alpha 1-Adrenergic Receptor Antagonists. Bioorganic & Medicinal Chemistry, 7(11), 2437-2451.

Sak, K., Karelson, M. & Järv, J. (1999). Modeling of the Amino Acid Side Chain Effects on Peptide Conformation. Bioorganic Chemistry, 27(6), 434-442.

Tamm, T., Tamm, J. & Karelson, M. (1999). A Quantum-Mechanical Study of Oxidized Oligopyrroles. International Journal of Quantum Chemistry, 71(1), 101-109.

Katritzky, A. R., Burton, R. D., Qi, M. N., Shipkova, P. A., Watson, C. H., Dega-Szafran, Z., Eyler, J. R., Karelson, M., Maran, U. & Zerner, M. C. (1998). Fourier Transform Ion Cyclotron Resonance Mass Spectrometry and Theoretical Studies of Gas Phase S(N)2 Nucleophilic Substitution Reactions at sp(3)-Carbon Atoms. Journal of the Chemical Society-Perkin Transactions 2, 4, 825-833.

Katritzky, A. R., Karelson, M., Sild, S., Krygowski, T. M. & Jug, K. (1998). Aromaticity as a Quantitative Concept. 7. Aromaticity Reaffirmed as a Multidimensional Characteristic. Journal of Organic Chemistry, 63(15), 5228-5231.

Katritzky, A. R., Lobanov, V. S. & Karelson, M. (1998). Normal Boiling Points for Organic Compounds: Correlation and Prediction by a Quantitative Structure-Property Relationship. Journal of Chemical Information and Computer Sciences, 38(1), 28-41.

Katritzky, A. R., Mu, L. & Karelson, M. (1998). Relationships of Critical Temperatures to Calculated Molecular Properties. Journal of Chemical Information and Computer Sciences, 38(2), 293-299.

Katritzky, A. R., Shipkova, P. A., Qi, M., Burton, R. D., Watson, C. H., Eyler, J. R. & Karelson, M. (1998). Cation Tagging for Monitoring Gas Phase Reactions. Electrospray FTICR/MS Study of Ester Pyrolysis. International Journal of Mass Spectrometry, 175(1-2), 149-157.

Katritzky, A. R., Sild, S. & Karelson, M. (1998). Correlation and Prediction of the Refractive Indices of Polymers by QSPR. Journal of Chemical Information and Computer Sciences, 38(6), 1171-1176.

Katritzky, A. R., Sild, S. & Karelson, M. (1998). General Quantitative Structure-Property Relationship Treatment of the Refractive Index of Organic Compounds. Journal of Chemical Information and Computer Sciences, 38(5), 840-844.

Katritzky, A. R., Sild, S., Lobanov, V. & Karelson, M. (1998). Quantitative Structure-Property Relationship (QSPR) Correlation of Glass Transition Temperatures of High Molecular Weight Polymers. Journal of Chemical Information and Computer Sciences, 38(2), 300-304.

Katritzky, A. R., Wang, Y. L., Sild, S., Tamm, T. & Karelson, M. (1998). QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water-Air Partition Coefficients. Journal of Chemical Information and Computer Sciences, 38(4), 720-725.

Leis, J., Karelson, M. & Schiemenz, G. P. (1998). Stereochemistry of Arylamides - 1. NMR Spectra of Some N-(1-Naphthyl)Amides. ACH Models in Chemistry, 135(1-2), 157-171.

Leis, J., Klika, K. D. & Karelson, M. (1998). Solvent Polarity Effects on the E/Z Conformational Equilibrium of N-1-Naphthylamides. Tetrahedron, 54(26), 7497-7504.

Leis, J., Maran, U., Schiemenz, G. P. & Karelson, M. (1998). Stereochemistry of Arylamides - 2. AM1 SCF and SCRF Quantum-Chemical Modelling of Some N-(1-Naphthyl) Amides. ACH Models in Chemistry, 135(1-2), 173-181.

Maran, U., Katritzky, A. R. & Karelson, M. (1998). Theoretical Study of Aminoalkylation in the Mannich Reaction of Furan With Methyleneimminium Salt. International Journal of Quantum Chemistry, 67(6), 359-366.

Menziani, M. C., De Benedetti, P. G., & Karelson, M. (1998). Theoretical Descriptors in Quantitative Structure - Affinity and Selectivity Relationship Study of Potent N4-Substituted Arylpiperazine 5-HT1(Alpha) Receptor Antagonists. Bioorganic & Medicinal Chemistry, 6(5), 535-550.

Oksman, P., Pihlaja, K., Fulop, F., Huber, I., Bernath, G., Karelson, M. & Perkson, A. (1998). Electron Impact Mass Spectrometric Studies of 2-Methyl, 2- Phenyl, 2-(1-Piperidyl), 2-(2/3/4-Pyridyl), Piperidino and Pyrido[4,3-D]Pyrimidin-4-Ones. Rapid Communications in Mass Spectrometry, 12(23), 1845-1858.

Sak, K., Karelson, M. & Järv, J. (1998). Quantum Chemical Modelling of the Effect of Proline Residues on Peptide Conformation. International Journal of Quantum Chemistry, 66(5), 391-396.

Huibers, P. D. T., Lobanov, V. S., Katritzky, A. R., Shah, D. O. & Karelson, M. (1997). Prediction of Critical Micelle Concentration Using a Quantitative Structure-Property Relationship Approach. 2. Anionic Surfactants. Journal of Colloid and Interface Science, 187(1), 113-120.

Karelson, M. (1997). Quantum Chemical Treatment of Molecules in Condensed Disordered Media. Advances in Quantum Chemistry, 28, 141-157.

Katritzky, A. R., Karelson, M. & Lobanov, V. S. (1997). QSPR as a Means of Predicting and Understanding Chemical and Physical Properties in Terms of Structure. Pure and Applied Chemistry, 69(2), 245-248.

Katritzky, A. R., Maran, U., Karelson, M. & Lobanov, V. S. (1997). Prediction of Melting Points for the Substituted Benzenes: A QSPR Approach. Journal of Chemical Information and Computer Sciences, 37(5), 913-919.

Katritzky, A. R., Mu, L. & Karelson, M. (1997). QSPR Treatment of the Unified Nonspecific Solvent Polarity Scale. Journal of Chemical Information and Computer Sciences, 37(4), 756-761.

Maran, U., Karelson, M. & Pakkanen, T. A. (1997). A Gas Phase Ab Initio Study of the Menshutkin Reaction. Journal of Molecular Structure: THEOCHEM, 397, 263-272.

Huibers, P. D. T., Lobanov, V. S., Katritzky, A. R., Shah, D. O. & Karelson M. (1996). Prediction of critical micelle concentration using a quantitative structure-property relationship approach. 1. Nonionic surfactants. LANGMUIR, 12(6), 1462-1470.

Huibers, P. D. T., Lobanov, V. S., Shah, D. O., Katritzky, A. R. & Karelson, M. (1996). Predicting surfactant critical micelle concentration from structure. Abstracts of Papers of the American Chemical Society, 212, 42-COLL Part 1.

Karelson, M. (1996). Use of semiempirical quantum-chemical molecular descriptors in QSAR/QSPR. Abstracts of Papers of the American Chemical Society, 211, 154-COMP Part 1.

Karelson, M. & Diercksen, G,H.F. Models for Simulating Molecular Properties in Condensed Systems. Lecture Notes of NATO Advanced Study Institute, Bad Windsheim, Germany, 1996, pp. 195-235.

Karelson, M., Lobanov, V. S. & Katritzky, A. R. (1996). Quantum-chemical descriptors in QSAR/QSPR studies. Chemical Reviews, 96(3), 1027-1043.

Karelson, M., Maran, U., Katritzky, A. R. (1996). Theoretical study of the keto-enol tautomerism in aqueous solutions. Tetrahedron, 52(34), 11325-11328.

Karelson, M. Molecular Properties and Spectra in Solution. Lecture Notes of NATO Advanced Study Institute, Bad Windsheim, Germany, 1996, pp. 153-192.

Katritzky, A. R., Karelson, M. & Wells, A. P. (1996). Aromaticity as a quantitative concept. 6. Aromaticity variation with molecular environment. Journal of Organic Chemistry, 61(5), 1619-1623.

Katritzky, A. R., Lobanov, V. S., Karelson, M., Murugan, R., Grendze, M. P. & Toomey, J. E. (1996). Comprehensive Descriptors for Structural and Statistical Analysis .1. Correlations Between Structure and Physical Properties of Substituted Pyridines. Revue Roumaine De Chimie, 41(11-12), 851-867.

Katritzky, A. R, Mu, L. & Karelson, M. (1996). A QSPR study of the solubility of gases and vapors in water. Journal of Chemical Information and Computer Sciences, 36(6), 1162-1168.

Katritzky, A. R., Mu, L., Lobanov, V. S. & Karelson, M. (1996). Correlation of boiling points with molecular structure. 1. A training set of 298 diverse organics and a test set of 9 simple inorganics. Journal of Physical Chemistry, 100(24), 10400-10407.

Katritzky, A. R., Rachwal, P., Law, K. W., Karelson, M. & Lobanov, V. S. (1996). Prediction of polymer glass transition temperatures using a general quantitative structure-property relationship treatment. Journal of Chemical Information and Computer Sciences, 36(4), 879-884.

Katritzky, A. R., Shipkova, P. A., Qi, M., Nichols, D. A., Burton, R. D., Watson, C.H., Eyler, J. R., Tamm, T., Karelson, M. & Zerner, M. C. (1996). Journal of the American Chemical Society, 118(147), 11905-11911.

Leis, J., Pihlaja, K. & Karelson, M. (1996). Synthesis of 1-phenyl-3,4-dimethylphosphole, dimer of 1-phenyl-3,4-dimethylphosphole-1-oxide and 1-phenyl-3,4-dimethyl-2,5-dihydrophosphole-1-oxide. Zhurnal Organicheskoi Khimii, 32(3), 446-448.

Maran, U., Karelson, M. & Katritzky, A. R. (1996). A comparative AM1 and ab initio study of the intramolecular proton transfer in tautomeric organic compounds. International Journal of Quantum Chemistry, 60(8), 41-49.

Jürimäe, T., Strandberg, M., Karelson, M. & Calais, J. L. (1995). A Semiempirical Study of Heterocycle Oligomers and Polymers in Different Dielectric Media. International Journal of Quantum Chemistry, 54(6), 369-379.

Karelson, M., Pihlaja, K., Tamm, T., Uri, A. & Zerner, M. C. (1995). UV-Visible Spectra of Some Nitrosubstituted Porphyrins. Journal of Photochemistry and Photobiology A -Chemistry, 85(1-2), 119-126.

Katritzky, A. R., Lobanov, V. S. & Karelson, M. (1995). QSPR - The Correlation and Quantitative Prediction of Chemical and Physical-Properties from Structure. Chemical Society Reviews, 24(4), 279&.

Diercksen, G. H. F., Karelson, M., Tamm, T. & Zerner, M. C. (1994). Multicavity SCRF Calculation of Ion Hydration Energies. International Journal of Quantum Chemistry, 339-348 Suppl. 28.

Kahn, I., Maran, U. & Karelson, M. (1994). Quantum-Chemical Modelling of the Solvatochromic Shift in Electronic Spectra. Acta et Commentationes Universitatis Tartuensis, Publ. in Chemistry, XXII (975), 15-29.

Karelson, M., Katritzky, A. R. (1994). AM1 and MNDO Self-Consistent Reaction Field Calculations of Substituent Effects in Different Dielectric Media. ACH Models in Chemistry, 131(3-4), 415-433.

Karelson, M. & Zerner, M. C. (1994). A Comparative Semiempirical Study of Pyrrole and Phosphole Oligomers. Chemical Physics Letters, 224(1-2), 213-218.

Katritzky, A. R., Ignatchenko, E. S., Barcock, R. A., Lobanov, V. S. & Karelson, M. (1994). Prediction of Gas-Chromatographic Retention Times and Response Factors Using a General Quantitative Structure-Property Relationship Treatment. Analytical Chemistry, 66(11), 1799-1807.

Maran, U., Pakkanen, T. A. & Karelson, M. (1994). Semiempirical Study of the Solvent Effect on the Menshutkin Reaction. Journal of the Chemical Society-Perkin Transactions 2, (12), 2445-2452.

Murugan, R., Grendze, M. P., Toomey, J. E., Katritzky, A. R., Karelson, M., Lobanov, V. & Rachwal, P. (1994). Predicting Physical-Properties from Molecular-Structure. CHEMTECH, 24(6), 17-23.

Oksman, P., Stájer, G., Pihlaja, K. & Karelson, M. (1994). Electron-Impact Ionization Mass-Spectrometry and Intramolecular Cyclization in 2-Substituted Pyrimidin-4(3H)-Ones. Journal of the American Society for Mass Spectrometry, 5(2), 113-119.

Strandberg, M., Schiemenz, G.P. & Karelson M. (1994). Theoretical Study of the Tautomerism of Substituted Azaphospholes. Proceedings of the Estonian Academy of Sciences, Chemistry, 43, 41-50.

T. Jürimäe, Strandberg, M. & Karelson, M. (1994). A Theoretical Study of Five-membered Heterocycle and Metallocycle Oligomers. Acta et Commentationes Universitatis Tartuensis, Publ. in Chemistry, XXII (975), 15-28.

Tuulmets, A. & Karelson, M. (1994). Can the Inhibition of Grignard Reaction Consist the Capture of Free Radicals? The AM1 Calculation of Fukui's Reactivity Indices for Potential Radical Scavengers. Proceedings of the Estonian Academy of Sciences, Chemistry, 43, 51-54.

Karelson, M., Tamm, T. & Zerner, M. C. (1993). Multicavity Reaction Field Method for the Solvent Effect Description in Flexible Molecular Systems. Journal of Physical Chemistry, 97(46), 11901-11907.

Katritzky, A. R., Yannakopoulou, K., Barczynski, P., Szafran, M. & Karelson, M. M. (1993). Ionization and Conductivity of N-(Aminoalkyl)benzotriazoles in Nitromethane, Organic Reactivity, 31, 101-104.

Szafran, M., Karelson, M. M., Katritzky, A. R., Koput, J. & Zerner, M. C. (1993). Reconsideration of Solvent Effects Calculated by Semiempirical Quantum Chemical Methods. Journal of Computational Chemistry, 14(3), 371-377.

Karelson, M. M. & Zerner M. C. (1992). Theoretical Treatment of Solvent Effects on Electronic Spectroscopy. Journal of Physical Chemistry, 96(17), 6949-6957.

Karelson, M., Katritzky, A. R. & Zerner, M. C. (1991). AM1, PM3, and MNDO Calculations of Radical Formation Energies in the Gas-Phase and in Solution. Journal of Organic Chemistry, 56(1), 134-137.

Katritzky, A. R. & Karelson, M. (1991). AM1 Calculations of Reaction Field Effects on the Tautomeric Equilibria of Nucleic-Acid Pyrimidine and Purine-Bases and their 1-Methyl Analogs. Journal of the American Chemical Society, 113(5), 1561-1566.

Katritzky, A. R., Karelson, M. & Harris, P. A. (1991). Prototropic Tautomerism of Heteroaromatic Compounds. Heterocycles, 32(2), 329-369.

Katritzky, A. R., Karelson, M. & Malhotra N. (1991). Heterocyclic Aromaticity. Heterocycles, 32(1), 127-161.

Rzepa, H. S., Yi, M. Y., Karelson, M. M. & Zerner, M. C. (1991). Geometry Optimisation at the Semiempirical Self-Consistent-Reaction-Field Level Using the AMPAC and MOPAC Programs. Journal of the Chemical Society-Perkin Transactions 2, 5, 635-637.

Väärtnõu, M. & Karelson, M. (1991). Use of Quantum-Chemical Reactivity Indexes in the Analysis of Anion Adsorption on Bismuth in Protic Solvents. Soviet Electrochemistry, 27(10), 1205-1208.

Karelson, M. M., Katritzky, A. R., Szafran, M. & Zerner, M. C. (1990). A Theoretical Treatment of Solvent Effects on The Tautomeric Equilibria of 5-Membered Rings with 2 Heteroatoms. Journal of the Chemical Society-Perkin Transactions 2, 1, 195-201.

Karelson, M. & Zerner, M. C. (1990). On the n-π* Blue Shift Accompanying Solvation. Journal of the American Chemical Society, 112(25), 9405-9406.

Karelson, M., Tamm, T., Katritzky, A. R., Szafran, M. & Zerner, M. C. (1990). Reaction Field Effects on the Electronic-Structure of Carbon Radical and Ionic Centers. International Journal of Quantum Chemistry, 37(1), 1-13.

Katritzky, A. R. & Karelson, M. (1990). Importance of Dipolar Resonance Structures in Determining Ground-State Charge Distribution. Tetrahedron Letters, 31(21), 2987-2990.

Karelson, M. M., Katritzky, A. R., Szafran, M. & Zerner, M. C. (1989). Quantitative Predictions of Tautomeric Equilibria for 2-, 3-, and 4-Substituted Pyridines in both the Gas Phase and Aqueous Solution: Combination of AM1 with Reaction Field Theory. Journal of Organic Chemistry, 54(26), 6030-6034.

Karelson, M., Tamm, T. Katritzky, A. R., Cato S. J. & Zerner, M. C. (1989). Application of Self-Consistent Reaction Field Method in Semiempirical Quantum Chemical Calculations. Tetrahedron Computer Methodology, 2, 295-304.

Tamm, T. & Karelson, M. (1989). Quantum-Chemical Investigation of the Reaction Field Effects on the Polar Resonance in Disubstituted Ethylenes. Organic Reactivity, 26(3-4), 211-230.

Katritzky, A. R., Marson, C. M., Palenik, G., Koziol, A. E., Luce, H., Karelson, M., Chen, B.-C. & Brey, W. (1988). 2,4-Dichloro-3-(Dimethylaminomethylene)-1,4-Cyclohexadiene-1,5-Dicarboxaldehyde: X-Ray Structure, MNDO Calculations, and Rotational Barriers of a Stable Non-Aromatic Tautomer of a Penta-Substituted Benzene. Tetrahedron, 44(11), 3209-3214.

Kuura, H. & Karelson, M. (1988). Amino-Acid Addition Effects on The Structure of Tetraalkyl-Ammonium Halide Aqueous Solutions. Organic Reactivity, 25(3-4), 387-398.

Past, U. E., Alumaa, A. R., Väärtnõu, V. G., Karelson, M. M. & Palm, U. V. (1988). Quantum-Chemical Analysis of the Adsorption Behaviour of the Sulfur-Organic Compounds in Bismuth Electrode, in: "Double Layer and Adsorption on Solid Electrodes" (in Russian) Ed. by U.V. Palm, 307-310.

Kuura, H. & Karelson, M. M. (1987). Differential-Conductometric Study of the Amino-Acid Additions on the Conductivity of Aqueous-Electrolyte Solutions. Organic Reactivity, 24(3), 332-339.

Karelson, M. M. (1986). Structural Theory of Electrolyte-Solutions. 4. Temperature-Dependence of Activity-Coefficients of Strong Electrolytes in Aqueous Solutions Organic Reactivity, 23(4), 450-460.

Karelson, M. M. (1986). The Primary Kinetic Salt Effect on Interionic Reactions. Organic Reactivity, 23(2), 233-246

Karelson, M. M. (1986). The Primary Kinetic Salt Effect on the Bolaform and Zwitterion Reactivity. Organic Reactivity, 23(3), 353-369.

Karelson, M. M. (1986). The Primary Salt Effect on the Dissociation of Dicarboxylic-Acids. Organic Reactivity, 23(3), 338-352.

Karelson, M. M., Katritzky, A. R. & Zerner, M. C. (1986). Reaction Field Effects on the Electron-Distribution and Chemical-Reactivity of Molecules. International Journal of Quantum Chemistry, 521-527 Suppl. 20.

Karelson, M. M. & Sepp, T. (1986). Structural Theory of Electrolyte-Solutions. 5. Activity-Coefficients of Strong Electrolytes in Nonaqueous Solutions. Organic Reactivity, 23(4), 461-471.

Katritzky, A. R., Faidallah, H. M., Luce, H., Karelson, M. & Ford, G. P. (1986). The Electrophilic Substitution of Heteroaromatic Compounds. 53. The Experimental Orientation in the Electrophilic Substitution of 1-Phenylpyridinium Cations, and a Theoretical Treatment of Electrophilic Substitution Orientations in N-Phenylheterocycles. Heterocycles, 24(9), 2545-2552.

Katritzky, A. R., Zerner, M. C. & Karelson, M. M. (1986). A Quantitative Assessment of the Merostabilization Energy of Carbon-Centered Radicals. Journal of the American Chemical Society, 108(23), 7213-7214.

Kuura, H. & Karelson, M. M. (1986). Temperature Effects on the Differential Conductometric Measurements. Organic Reactivity, 23(4), 472-481.

Karelson, M. M. (1985). Ion Distribution in Electrolyte Solutions. Organic Reactivity, 22(3), 362-372.

Karelson, M. M. (1985). Linear Free-Energy Relationships of the Ion-Solvent Interaction Parameters. Organic Reactivity, 22(3), 373-386.

Karelson, M. M. (1985). Non - Ideality of Strong Electrolyte-Solutions. Organic Reactivity, 22(4), 467-488.

Karelson, M. M. (1985). Primary Salt Effect on Acid-Base Equilibria. Organic Reactivity, 22(3), 387-402.

Karelson, M. M. & Sepp, T. (1985). Structural Theory of Electrolyte-Solutions. 3. Activity-Coefficients of 1-2 And 2-1 Electrolytes in Aqueous Solutions. Organic Reactivity, 22(3), 341-361.

Kuura, H. & Karelson, M. M. (1985). Non-Electrolyte Effects on the Structure of Ammonium Rhodanide Acetonitrile Solutions. Organic Reactivity, 22(2), 229-237.

Kuura, H. & Karelson, M. M. (1985). Non-Electrolyte Effects on the Structure of Lithium-Chloride Solutions in Isoamyl Alcohol. Organic Reactivity, 22(2), 220-228.

Karelson, M. M. (1984). The Structural Theory of Electrolyte Solutions. 1. Introduction. Organic Reactivity, 21(2), 160-179.

Karelson, M. M. & Kuura, H. (1984). Non-Electrolyte Effects on the Structure of the Lithium Chloride Solutions in Ethanol. 2. Aprotic-Solvents. Organic Reactivity, 21(3), 320-327.

Karelson, M. M. & Sepp, T. (1984). A Structural Theory of the Electrolyte-Solutions. 2. Activity-Coefficients of 1-1 Electrolytes in Aqueous Solutions. Organic Reactivity, 21(3), 328-356.

Karelson, M. M. (1983). Ab Initio Self-Consistent Reaction Field Calculations. 3. Molecular Ions. Organic Reactivity, 20(1), 132-145.

Karelson, M. M. & Kuura, H. (1983). Non-Electrolyte Effects on the Structure of the Lithium Chloride Solutions in Ethanol. Organic Reactivity, 20(3), 397-404.

Karelson, M. (1980). Ab Initio Self-Consistent Reaction Field Calculations. 1. Method. Organic Reactivity, 17(4), 357-365.

Karelson, M. (1980). Ab Initio Self-Consistent Reaction Field Calculations. 2. Dipolar Molecules. Organic Reactivity, 17(4), 366-382.

Karelson, M. M. (1980). Modified Semi-Empirical Approach to the Quantum Chemical Calculations of Molecules. Organic Reactivity, 17(1), 5-10.

Karelson, M. M. (1979). Influence of Organic Non-Electrolyte Additions to the Electrical Conductivity of Aqueous Strong Electrolyte Solutions. Teoreticheskaya i Eksperimentalnaya Khimiya, 15, 80-81.

Karelson, M. M. & Palm, V. A. (1978). New Model of Electrical Conductivity of Aqueous Strong Electrolyte Solutions. Teoreticheskaya i Eksperimentalnaya Khimiya, 14, 781-787.

Haldna, Ü., Karelson, M. & Oraste, L. (1977). Differential Conductometric Evidence for Complex Formation between Weak Bases and Hydrated Protons. Organic Reactivity, 14, 500-506.

Karelson, M. M. (1977). Non-Electrolyte Effects on the Electrical Conductivity of Aqueous Solutions of Strong Electrolytes II. Electrical Conductivity of Strong Electrolyte Binary Mixtures. Organic Reactivity, 14, 74-80.

Palm, V. A., Tenno, T. A., Koppel, I. A., Hiob, R. J., Koppel, J. B. & Karelson, M. M. Tables of Rate and Equilibrium Constants of Heterolytic Reactions, III(1), VINITI, Moscow, 1977, 462 pp.

Karelson, M. M. (1976). Non-Electrolyte Effects on the Electrical Conductivity of Aqueous Solutions of Strong Electrolytes I. Differential Conductometric Effect. Organic Reactivity, 13, 530-535.

Koppel, I., Paju, A., Koppel, J. & Karelson, M. M. (1976). Salt Effects on UV-Spectra of Nitrobenzenes, Phenolate Ions, Nitromethane, Acetone and Methyl Iodide. Organic Reactivity, 13, 455-476.

Koppel, I. & Karelson, M. (1975) Structural Effects on the Acid-Base Interactions in the Gas Phase and in Solutions. Organic Reactivity, 12, 985-1010.

Palm, V. A., Tenno, T. A., Koppel, I. A., Hiob, R. J., Rodima, T. A. & Karelson, M. M. Tables of Rate and Equilibrium Constants of Heterolytic Reactions, I(1), VINITI, Moscow, 1975, 601pp.

Karelson, M. M. (1974). Description of the Ionic Hydration with the Help of the Model of Interacting Partial Charges in Molecules. Organic Reactivity, 11, 679-684.

Karelson, M. M. & Palm, V.A. (1974). Hydrogen Bond Energy in Ice I Calculated by the Method of Electrostatic Interactions Between the Partial Charges. Organic Reactivity, 11, 667-678.

Karelson, M. M., Palm, V. A., Hiob, R. & Haldna, Ü. L. (1974). Ionization Mechanism of Strong Acids. Trichloroacetic, 2,4,6-Trinitrobenzoic, and Picric Acids in Aqueous Sulphuric Acid. Organic Reactivity, 11, 239-258.

Koppel, I., Karelson, M. & Palm, V. (1974). Common Scale of Inductive Constants s * for Neutral and Charged Substituents. Organic Reactivity, 11, 101-120.

Palm, V. A. & Karelson, M. M. (1974). New Model for Solutions of Electrolytes. Organic Reactivity, 11, 263-268.

Karelson, M. M., Haldna, Ü. L. & Palm, V. A. (1973). Relationship between Equivalent Conductivity of Complexes of Proton with Oxonium Bases and Their Molecular Size. Organic Reactivity, 10, 163-174 .

Karelson, M. M., Palm, V. A. & Haldna, Ü. L. (1973). Differential-Conductometric Investigation of Hammett Indicator 2,4-Dinitroaniline. Organic Reactivity, 10, 323-331.

Karelson, M. M., Palm, V. A. & Haldna, Ü. L. (1973). Investigation of Complexing of Nitrosubstituted Benzenes with Proton in Aqueous Solutions of Sulfuric Acid by Differential Conductometry. Organic Reactivity, 10, 307-322.

Koppel, I., Karelson, M. & Palm, V. (1973). Demonstration of the Universality of the Constant a * of Inductive Interaction. Organic Reactivity, 10, 497-514.

Palm, V. A., Nummert, V. M., Püssa, T. O., Karelson, M. M. & Koppel, I. A. (1973). On Electrostatic Contribution to Polar Effects of Charged Substituents and Nature of Primary Salt Effect, Organic Reactivity, 10, 223-242.

Karelson, M., Palm, V. A. & Haldna, Ü. L. (1972). Experimental Proof of the Constancy of Hydrogen Ion Equivalent Conductivity in System H2SO4 - H2O and the Ground of Differential Conductometric Method of Investigation of Protolytic Equilibria. Organic Reactivity, 9, 831-846.

Rodima, T. K., Karelson, M. M., Haldna, Ü. L. & Koppel, I. A. (1972). Relative Basicity Parameters of Aqueous Sulphuric and Perchloric Acids. Organic Reactivity, 9, 543-552.

Dan C. Fara, PhD, 2004, superv. Mati Karelson. QSPR Modelling of Complexation and Distribution of Organic Compounds. Tartu Ülikool

Ruslan Svetlitski, MSc, 2004, superv. Mati Karelson. QSPR Modelling of Lanthanide-Organic Complex Stability Constants,. Tartu Ülikool

Andre Lomaka, PhD, 2003, superv. Mati Karelson. Biomedical Applications of Predictive Computational Chemistry. Tartu Ülikool

Iiris Kahn, MSc, 2003, superv. Mati Karelson. Molecular Descriptors in Quantitative Structure-Property Analysis. Tartu Ülikool

Konstantin Kirichenko, PhD, 2003, superv. Mati Karelson. Benzotriazole – Mediated Carbon-Carbon Bond Formation. Tartu Ülikool

Tarmo Tamm, PhD, 2003, superv. Mati Karelson, Jüri Tamm. Quantum-Chemical Modelling of Polypyrrole. Tartu Ülikool

Anti Perkson, PhD, 2002, superv. Mati Karelson. Synthesis and Characterisation of Nanostructured Carbon. Tartu Ülikool

Ruslan Petrukhin, PhD, 2001, superv. Mati Karelson. Industrial Application of Quantitative Structure-Property Relationships. Tartu Ülikool

Sulev Sild, PhD, 2001, superv. Mati Karelson. QSPR/QSAR approaches for complex molcular systems. Tartu Ülikool

Jaan Leis, PhD, 1998, superv. Mati Karelson. Conformational Dynamics and Equilibria in Amides. Tartu Ülikool

Sulev Sild, MSc, 1998, superv. Mati Karelson. QSPR Approach for Theoretical Modeling of Polymers. Tartu Ülikool

Tarmo Tamm, MSc, 1998, superv. Mati Karelson, Jüri Tamm. Oksüdeeritud oligopürrooolide ja polüpürrooli teoreetiline uurimine. Tartu Ülikool

Uko Maran, PhD, 1997, superv. Mati Karelson. Quantum-Mechanical Study of Potential Energy Surfaces in Different Enviroments. Tartu Ülikool

Mu Lan, PhD, 1996, superv. Mati Karelson, Alan R. Katritzky. QSPR Treatment of Solvent Effects on Physical Properties in Liquids and Solutions. Florida Ülikool

Tiit Jürimäe, MSc, 1995, superv. Mati Karelson. A Theoretical Study of Five-Membered Heterocycle and Metallocycle Oligomers. Tartu Ülikool

Victor Lobanov, PhD, 1995, superv. Mati Karelson. Quantitative Structure-Property Relationships in Large Descriptor Spaces. Tartu Ülikool

Jaan Leis, MSc, 1994, superv. Mati Karelson. Isomerism in Hindered N-Arylamides: Structure and Stereodynamics. Tartu Ülikool

Kalju Kahn, MSc, 1994, superv. Mati Karelson. Poly-(N-Ethyl-4-Vinylpyridine) Synthesis and Complexes with DNA. Tartu Ülikool

Toomas Tamm, DSc, 1993, superv. Mati Karelson. Quantum-Chemical Simulation of Solvent Effects. Tartu Ülikool

Uko Maran, MSc, 1993, superv. Mati Karelson. Ab initio and semiempirical study of the Memshutkin reaction. Tartu Ülikool

Kahn, I., Fara, D., Karelson, M., Maran, U. & Andersson, P. L. (2005). QSPR treatment of the soil sorption coefficients of organic pollutants. Journal of Chemical Information and Modeling, 45(1), 94-105.

Katritzky, A. R., Dobchev, D. A., Hür, E., Fara, D. C. & Karelson, M. (2005). QSAR treatment of drugs transfer into human breast milk. Bioorganic & Medicinal Chemistry, 13(5), 1623-1632.

Katritzky, A. R., Jain, R., Lomaka, A., Petrukhin, R., Karelson, M., Visser, A. E., & Rogers, R. D. (2005). Correlation of the melting points of potential ionic liquids (imidazolium bromides and benzimidazolium bromides) using the CODESSA Program (vol 42, pg 225, 2002). Journal of Chemical Information and Modeling, 45(2), 533-534.

Tamm, T., Tamm, J. & Karelson, M. (2005). Complexes of oligopyrrole dications with inorganic anions: a comparative theoretical HF/post-HF study. Synthetic Metals, 149(1), 47-52.

Karelson, M. Quantum-Chemical Descriptors in QSAR, Chapter 26 in: Computational Medicinal Chemistry and Drug Discovery, Eds. J.P. Tollenaere, P. Bultinck, H. De Winter and W. Langenaeker, Marcel Dekker, New York, 2004, 794 pp.

Katritzky, A. R., Fara, D. C. & Karelson, M. (2004). QSPR of 3-aryloxazolidin-2-one antibacterials. Bioorganic & Medicinal Chemistry, 12(11), 3027-3035.

Katritzky, A. R., Fara, D. C., Yang, H. F., Karelson, M., Suzuki, T., Solov'ev, V. P. & Varnek, A. (2004). Quantitative structure-property relationship modeling of beta-cyclodextrin complexation free energies. Journal of Chemical Information and Computer Sciences, 44(2), 529-541.

Katritzky, A. R., Fara, D. C., Yang, H. F., Tämm, K., Tamm, T. & Karelson, M. (2004). Quantitative Measures of Solvent Polarity. Chemical Reviews, 104(1), 175-198.

Katritzky, A. R., Kuanar, M., Fara, D. C., Karelson, M. & Acree, W. E. (2004). QSPR treatment of rat blood : air, saline : air and olive oil: air partition coefficients using theoretical molecular descriptors. Bioorganic & Medicinal Chemistry, 12(17), 4735-4748.

Tämm, K., Fara, D. C., Katritzky, A. R., Burk, P., & Karelson, M. (2004). A quantitative structure-property relationship study of lithium cation basicities. Journal of Physical Chemistry A, 108(21), 4812-4818.

Hetenyi, C., Maran, U. & Karelson, M. (2003). A Comprehensive Docking Study on the Selectivity of Binding of Aromatic Compounds to Proteins. Journal of Chemical Information and Computer Sciences, 43(5), 1576-1583.

Katritzky, A. R., Kirichenko, K., Ji, Y., Steel, P. J. & Karelson, M. (2003). Syntheses of 3-Hydroxymethyl-2,3-Dihydrobenzofurans and 3-Hydroxymethylbenzofurans. ARKIVOC, VI, 49-61.

Katritzky, A. R., Oliferenko, P., Oliferenko, A., Lomaka, A. & Karelson, M. (2003). Nitrobenzene Toxicity: QSAR Correlations and Mechanistic Interpretations. Journal of Physical Organic Chemistry, 16(10), 811-817.

Andersson, P. L., Maran, U., Fara, D., Karelson, M. & Hermens, J. L. M. (2002). General and Class Specific Models for Prediction of Soil Sorption Using Various Physicochemical Descriptors. Journal of Chemical Information and Computer Sciences, 42(6), 1450-1459.

Fitch, W. L., McGregor, M., Katritzky, A. R., Lomaka, A., Petrukhin, R. & Karelson, M. (2002). Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure-Property Relationships. Journal of Chemical Information and Computer Sciences, 42(4), 830-840.

Hiob, R. & Karelson, M. (2002). QSPR Models Derived for the Kinetic Data of the Gas-Phase Homolysis of the Carbon-Methyl Bond. Computers & Chemistry, 26(3), 237-243.

Katritzky, A. R., Jain, R., Lomaka, A., Petrukhin, R., Karelson, M., Visser, A. E. & Rogers, R. D. (2002). Correlation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides and Benzimidazolium Bromides) Using the CODESSA Program. Journal of Chemical Information and Computer Sciences, 42(2), 225-231.

Katritzky, A. R., Lomaka, A., Petrukhin, R., Jain, R., Karelson, M., Visser, A. E. & Rogers, R. D. (2002). QSPR Correlation of the Melting Point for Pyridinium Bromides, Potential Ionic Liquids. Journal of Chemical Information and Computer Sciences, 42(1), 71-74.

Katritzky, A. R., Oliferenko, A., Lomaka, A. & Karelson, M. (2002). Six-Membered Cyclic Ureas as HIV-1 Protease Inhibitors: a QSAR Study Based on CODESSA PRO Approach. Bioorganic & Medicinal Chemistry Letters, 12(23), 3453-3457.

Katritzky, A. R., Petrukhin, R., Perumal, S., Karelson, M., Prakash, I. & Desai, N. (2002). A QSPR Study of Sweetness Potency Using the CODESSA Program. Croatica Chemica Acta, 75(2), 475-502.

Lučić, B., Bašic, I., Nadramija, D., Miličević, A., Trinajstić, N., Suzuki, T., Petrukhin, R., Karelson, M. & Katritzky, A. R. (2002). Correlation of Liquid Viscosity with Molecular Structure for Organic Compounds Using Different Variable Selection Methods. ARKIVOC, IV, 45-59.

Sak, K., Järv, J. & Karelson, M. (2002). 'Strain Effect' Descriptors for ATP and ADP Derivatives With Modified Phosphate Groups. Computers & Chemistry, 26(4), 341-346.

Sild, S. & Karelson, M. (2002). A General QSPR Treatment for Dielectric Constants of Organic Compounds. Journal of Chemical Information and Computer Sciences, 42(2), 360-367.

Tamm, T., Tamm, J. & Karelson, M. (2002). Theoretical Study of the Effect of Counterions on the Structure of Pyrrole Oligomers. International Journal of Quantum Chemistry, 88(2), 296-301.

Ignatz-Hoover, F., Petrukhin, R., Karelson, M. & Katritzky, A. R. (2001). QSRR Correlation of Free-Radical Polymerization Chain-Transfer Constants for Styrene. Journal of Chemical Information and Computer Sciences, 41(2), 295-299.

Karelson, M. & Lomaka, A. (2001). Quantum-chemical modeling of the tautomeric equilibria of modified anionic nucleic acid bases. ARKIVOC, III, 51-62.

Karelson, M. Theoretical Treatment of Solvent Effects on Electronic and Vibrational Spectra of Compounds in Condensed Media, In: “Handbook of Solvents”, Ed. G. Wypych, ChemTec Publishing, Toronto, 2001, pp. 607- 647.

Katritzky, A. R., Jain, R., Lomaka, A., Petrukhin, R., Maran, U. & Karelson, M. (2001). Perspective on the Relationship Between Melting Points and Chemical Structure. Crystal Growth & Design, 1(4), 261-265.

Katritzky, A. R., Petrukhin, R., Jain, R. & Karelson, M. (2001). QSPR Analysis of Flash Points. Journal of Chemical Information and Computer Sciences, 41(6), 1521-1530.

Katritzky, A. R., Petrukhin, R., Tatham, D., Basak, S., Benfenati, E., Karelson, M. & Maran, U. (2001). Interpretation of Quantitative Structure-Property and -Activity Relationships. Journal of Chemical Information and Computer Sciences, 41(3), 679-685.

Leis, J. & Karelson, M. (2001). A QSPR Model for the Prediction of the Gas-Phase Free Energies of Activation of Rotation Around the N-C(O) Bond. Computers & Chemistry, 25(2), 171-176.

Lomaka, A. & Karelson, M. (2001). A Pivot Algorithm for Generating Lowest Energy Structures of Peptides. Chemical Physics Letters, 346(3-4), 322-328.

Hiob, R. & Karelson, M. (2000). Quantitative Relationship Between Rate Constants of the Gas-Phase Homolysis of C-X Bonds and Molecular Descriptors. Journal of Chemical Information and Computer Sciences, 40(4), 1062-1071.

Karelson, M., Sild, S. & Maran, U. (2000). Non-Linear QSAR Treatment of Genotoxicity. Molecular Simulation, 24(4-6), 229-242.

Katritzky, A. R., Chen, K., Wang, Y. L., Karelson, M., Lučić, B., Trinajstić, N., Suzuki, T. & Schüürmann, G. (2000). Prediction of Liquid Viscosity for Organic Compounds by a Quantitative Structure-Property Relationship. Journal of Physical Organic Chemistry, 13(1), 80-86.

Katritzky, A. R., Maran, U., Lobanov, V. S. & Karelson, M. (2000). Structurally Diverse Quantitative Structure-Property Relationship Correlations of Technologically Relevant Physical Properties. Journal of Chemical Information and Computer Sciences, 40(1), 1-18.

M. Karelson, Molecular Descriptors in QSAR/QSPR, J. Wiley & Sons, New York, 2000, 430 pp.

Yamamoto, S., Diercksen, G. H. F. & Karelson, M. (2000). An Ab Initio CI Study of Electronic Spectra of Substituted Free-Base Porphyrins. Chemical Physics Letters, 318(6), 590-596.

Ignatz-Hoover, F., Katritzky, A. R., Lobanov, V. S. & Karelson, M. (1999). Insights into Sulfur Vulcanization From QSPR Quantitative Structure-Property Relationships Studies. Rubber Chemistry and Technology, 72(2), 318-333.

Karelson, M., Maran, U., Wang, Y. L. & Katritzky, A. R. (1999). QSPR and QSAR Models Derived Using Large Molecular Descriptor Spaces. A Review of CODESSA Applications. Collection of Czechoslovak Chemical Communications, 64(10), 1551-1571.

Karelson, M. & Perkson, A. (1999). QSPR Prediction of Densities of Organic Liquids. Computers & Chemistry, 23(1), 49-59.

Katritzky, A. R., Tamm, T., Wang, Y. L. & Karelson, M. (1999). A Unified Treatment of Solvent Properties. Journal of Chemical Information and Computer Sciences, 39(4), 692-698.

Katritzky, A. R., Tamm, T., Wang, Y. L., Sild, S., & Karelson, M. (1999). QSPR Treatment of Solvent Scales. Journal of Chemical Information and Computer Sciences, 39(4), 684-691.

Leis, J., Klika, K. D., Pihlaja, K. & Karelson, M. (1999). 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(16), 5227-5238.

Lučić, B., Trinajstić, N., Sild, S., Karelson, M. & Katritzky, A. R. (1999). A new efficient approach for variable selection based on multiregression: Prediction of gas chromatographic retention times and response factors. Journal of Chemical Information and Computer Sciences, 39(3), 610-621.

Maran, U., Karelson, M. & Katritzky, A. R. (1999). A Comprehensive QSAR Treatment of the Genotoxicity of Heteroaromatic and Aromatic Amines. Quantitative Structure-Activity Relationships, 18(1), 3-10.

Menziani, M. C., Montorsi, M., De Benedetti, P. G. & Karelson, M. (1999). Relevance of Theoretical Molecular Descriptors in Quantitative Structure-Activity Relationship Analysis of Alpha 1-Adrenergic Receptor Antagonists. Bioorganic & Medicinal Chemistry, 7(11), 2437-2451.

Sak, K., Karelson, M. & Järv, J. (1999). Modeling of the Amino Acid Side Chain Effects on Peptide Conformation. Bioorganic Chemistry, 27(6), 434-442.

Tamm, T., Tamm, J. & Karelson, M. (1999). A Quantum-Mechanical Study of Oxidized Oligopyrroles. International Journal of Quantum Chemistry, 71(1), 101-109.

Katritzky, A. R., Burton, R. D., Qi, M. N., Shipkova, P. A., Watson, C. H., Dega-Szafran, Z., Eyler, J. R., Karelson, M., Maran, U. & Zerner, M. C. (1998). Fourier Transform Ion Cyclotron Resonance Mass Spectrometry and Theoretical Studies of Gas Phase S(N)2 Nucleophilic Substitution Reactions at sp(3)-Carbon Atoms. Journal of the Chemical Society-Perkin Transactions 2, 4, 825-833.

Katritzky, A. R., Karelson, M., Sild, S., Krygowski, T. M. & Jug, K. (1998). Aromaticity as a Quantitative Concept. 7. Aromaticity Reaffirmed as a Multidimensional Characteristic. Journal of Organic Chemistry, 63(15), 5228-5231.

Katritzky, A. R., Lobanov, V. S. & Karelson, M. (1998). Normal Boiling Points for Organic Compounds: Correlation and Prediction by a Quantitative Structure-Property Relationship. Journal of Chemical Information and Computer Sciences, 38(1), 28-41.

Katritzky, A. R., Mu, L. & Karelson, M. (1998). Relationships of Critical Temperatures to Calculated Molecular Properties. Journal of Chemical Information and Computer Sciences, 38(2), 293-299.

Katritzky, A. R., Shipkova, P. A., Qi, M., Burton, R. D., Watson, C. H., Eyler, J. R. & Karelson, M. (1998). Cation Tagging for Monitoring Gas Phase Reactions. Electrospray FTICR/MS Study of Ester Pyrolysis. International Journal of Mass Spectrometry, 175(1-2), 149-157.

Katritzky, A. R., Sild, S. & Karelson, M. (1998). Correlation and Prediction of the Refractive Indices of Polymers by QSPR. Journal of Chemical Information and Computer Sciences, 38(6), 1171-1176.

Katritzky, A. R., Sild, S. & Karelson, M. (1998). General Quantitative Structure-Property Relationship Treatment of the Refractive Index of Organic Compounds. Journal of Chemical Information and Computer Sciences, 38(5), 840-844.

Katritzky, A. R., Sild, S., Lobanov, V. & Karelson, M. (1998). Quantitative Structure-Property Relationship (QSPR) Correlation of Glass Transition Temperatures of High Molecular Weight Polymers. Journal of Chemical Information and Computer Sciences, 38(2), 300-304.

Katritzky, A. R., Wang, Y. L., Sild, S., Tamm, T. & Karelson, M. (1998). QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water-Air Partition Coefficients. Journal of Chemical Information and Computer Sciences, 38(4), 720-725.

Leis, J., Karelson, M. & Schiemenz, G. P. (1998). Stereochemistry of Arylamides - 1. NMR Spectra of Some N-(1-Naphthyl)Amides. ACH Models in Chemistry, 135(1-2), 157-171.

Leis, J., Klika, K. D. & Karelson, M. (1998). Solvent Polarity Effects on the E/Z Conformational Equilibrium of N-1-Naphthylamides. Tetrahedron, 54(26), 7497-7504.

Leis, J., Maran, U., Schiemenz, G. P. & Karelson, M. (1998). Stereochemistry of Arylamides - 2. AM1 SCF and SCRF Quantum-Chemical Modelling of Some N-(1-Naphthyl) Amides. ACH Models in Chemistry, 135(1-2), 173-181.

Maran, U., Katritzky, A. R. & Karelson, M. (1998). Theoretical Study of Aminoalkylation in the Mannich Reaction of Furan With Methyleneimminium Salt. International Journal of Quantum Chemistry, 67(6), 359-366.

Menziani, M. C., De Benedetti, P. G., & Karelson, M. (1998). Theoretical Descriptors in Quantitative Structure - Affinity and Selectivity Relationship Study of Potent N4-Substituted Arylpiperazine 5-HT1(Alpha) Receptor Antagonists. Bioorganic & Medicinal Chemistry, 6(5), 535-550.

Oksman, P., Pihlaja, K., Fulop, F., Huber, I., Bernath, G., Karelson, M. & Perkson, A. (1998). Electron Impact Mass Spectrometric Studies of 2-Methyl, 2- Phenyl, 2-(1-Piperidyl), 2-(2/3/4-Pyridyl), Piperidino and Pyrido[4,3-D]Pyrimidin-4-Ones. Rapid Communications in Mass Spectrometry, 12(23), 1845-1858.

Sak, K., Karelson, M. & Järv, J. (1998). Quantum Chemical Modelling of the Effect of Proline Residues on Peptide Conformation. International Journal of Quantum Chemistry, 66(5), 391-396.

Huibers, P. D. T., Lobanov, V. S., Katritzky, A. R., Shah, D. O. & Karelson, M. (1997). Prediction of Critical Micelle Concentration Using a Quantitative Structure-Property Relationship Approach. 2. Anionic Surfactants. Journal of Colloid and Interface Science, 187(1), 113-120.

Karelson, M. (1997). Quantum Chemical Treatment of Molecules in Condensed Disordered Media. Advances in Quantum Chemistry, 28, 141-157.

Katritzky, A. R., Karelson, M. & Lobanov, V. S. (1997). QSPR as a Means of Predicting and Understanding Chemical and Physical Properties in Terms of Structure. Pure and Applied Chemistry, 69(2), 245-248.

Katritzky, A. R., Maran, U., Karelson, M. & Lobanov, V. S. (1997). Prediction of Melting Points for the Substituted Benzenes: A QSPR Approach. Journal of Chemical Information and Computer Sciences, 37(5), 913-919.

Katritzky, A. R., Mu, L. & Karelson, M. (1997). QSPR Treatment of the Unified Nonspecific Solvent Polarity Scale. Journal of Chemical Information and Computer Sciences, 37(4), 756-761.

Maran, U., Karelson, M. & Pakkanen, T. A. (1997). A Gas Phase Ab Initio Study of the Menshutkin Reaction. Journal of Molecular Structure: THEOCHEM, 397, 263-272.

Huibers, P. D. T., Lobanov, V. S., Katritzky, A. R., Shah, D. O. & Karelson M. (1996). Prediction of critical micelle concentration using a quantitative structure-property relationship approach. 1. Nonionic surfactants. LANGMUIR, 12(6), 1462-1470.

Huibers, P. D. T., Lobanov, V. S., Shah, D. O., Katritzky, A. R. & Karelson, M. (1996). Predicting surfactant critical micelle concentration from structure. Abstracts of Papers of the American Chemical Society, 212, 42-COLL Part 1.

Karelson, M. (1996). Use of semiempirical quantum-chemical molecular descriptors in QSAR/QSPR. Abstracts of Papers of the American Chemical Society, 211, 154-COMP Part 1.

Karelson, M. & Diercksen, G,H.F. Models for Simulating Molecular Properties in Condensed Systems. Lecture Notes of NATO Advanced Study Institute, Bad Windsheim, Germany, 1996, pp. 195-235.

Karelson, M., Lobanov, V. S. & Katritzky, A. R. (1996). Quantum-chemical descriptors in QSAR/QSPR studies. Chemical Reviews, 96(3), 1027-1043.

Karelson, M., Maran, U., Katritzky, A. R. (1996). Theoretical study of the keto-enol tautomerism in aqueous solutions. Tetrahedron, 52(34), 11325-11328.

Karelson, M. Molecular Properties and Spectra in Solution. Lecture Notes of NATO Advanced Study Institute, Bad Windsheim, Germany, 1996, pp. 153-192.

Katritzky, A. R., Karelson, M. & Wells, A. P. (1996). Aromaticity as a quantitative concept. 6. Aromaticity variation with molecular environment. Journal of Organic Chemistry, 61(5), 1619-1623.

Katritzky, A. R., Lobanov, V. S., Karelson, M., Murugan, R., Grendze, M. P. & Toomey, J. E. (1996). Comprehensive Descriptors for Structural and Statistical Analysis .1. Correlations Between Structure and Physical Properties of Substituted Pyridines. Revue Roumaine De Chimie, 41(11-12), 851-867.

Katritzky, A. R, Mu, L. & Karelson, M. (1996). A QSPR study of the solubility of gases and vapors in water. Journal of Chemical Information and Computer Sciences, 36(6), 1162-1168.

Katritzky, A. R., Mu, L., Lobanov, V. S. & Karelson, M. (1996). Correlation of boiling points with molecular structure. 1. A training set of 298 diverse organics and a test set of 9 simple inorganics. Journal of Physical Chemistry, 100(24), 10400-10407.

Katritzky, A. R., Rachwal, P., Law, K. W., Karelson, M. & Lobanov, V. S. (1996). Prediction of polymer glass transition temperatures using a general quantitative structure-property relationship treatment. Journal of Chemical Information and Computer Sciences, 36(4), 879-884.

Katritzky, A. R., Shipkova, P. A., Qi, M., Nichols, D. A., Burton, R. D., Watson, C.H., Eyler, J. R., Tamm, T., Karelson, M. & Zerner, M. C. (1996). Journal of the American Chemical Society, 118(147), 11905-11911.

Leis, J., Pihlaja, K. & Karelson, M. (1996). Synthesis of 1-phenyl-3,4-dimethylphosphole, dimer of 1-phenyl-3,4-dimethylphosphole-1-oxide and 1-phenyl-3,4-dimethyl-2,5-dihydrophosphole-1-oxide. Zhurnal Organicheskoi Khimii, 32(3), 446-448.

Maran, U., Karelson, M. & Katritzky, A. R. (1996). A comparative AM1 and ab initio study of the intramolecular proton transfer in tautomeric organic compounds. International Journal of Quantum Chemistry, 60(8), 41-49.

Jürimäe, T., Strandberg, M., Karelson, M. & Calais, J. L. (1995). A Semiempirical Study of Heterocycle Oligomers and Polymers in Different Dielectric Media. International Journal of Quantum Chemistry, 54(6), 369-379.

Karelson, M., Pihlaja, K., Tamm, T., Uri, A. & Zerner, M. C. (1995). UV-Visible Spectra of Some Nitrosubstituted Porphyrins. Journal of Photochemistry and Photobiology A -Chemistry, 85(1-2), 119-126.

Katritzky, A. R., Lobanov, V. S. & Karelson, M. (1995). QSPR - The Correlation and Quantitative Prediction of Chemical and Physical-Properties from Structure. Chemical Society Reviews, 24(4), 279&.

Diercksen, G. H. F., Karelson, M., Tamm, T. & Zerner, M. C. (1994). Multicavity SCRF Calculation of Ion Hydration Energies. International Journal of Quantum Chemistry, 339-348 Suppl. 28.

Kahn, I., Maran, U. & Karelson, M. (1994). Quantum-Chemical Modelling of the Solvatochromic Shift in Electronic Spectra. Acta et Commentationes Universitatis Tartuensis, Publ. in Chemistry, XXII (975), 15-29.

Karelson, M., Katritzky, A. R. (1994). AM1 and MNDO Self-Consistent Reaction Field Calculations of Substituent Effects in Different Dielectric Media. ACH Models in Chemistry, 131(3-4), 415-433.

Karelson, M. & Zerner, M. C. (1994). A Comparative Semiempirical Study of Pyrrole and Phosphole Oligomers. Chemical Physics Letters, 224(1-2), 213-218.

Katritzky, A. R., Ignatchenko, E. S., Barcock, R. A., Lobanov, V. S. & Karelson, M. (1994). Prediction of Gas-Chromatographic Retention Times and Response Factors Using a General Quantitative Structure-Property Relationship Treatment. Analytical Chemistry, 66(11), 1799-1807.

Maran, U., Pakkanen, T. A. & Karelson, M. (1994). Semiempirical Study of the Solvent Effect on the Menshutkin Reaction. Journal of the Chemical Society-Perkin Transactions 2, (12), 2445-2452.

Murugan, R., Grendze, M. P., Toomey, J. E., Katritzky, A. R., Karelson, M., Lobanov, V. & Rachwal, P. (1994). Predicting Physical-Properties from Molecular-Structure. CHEMTECH, 24(6), 17-23.

Oksman, P., Stájer, G., Pihlaja, K. & Karelson, M. (1994). Electron-Impact Ionization Mass-Spectrometry and Intramolecular Cyclization in 2-Substituted Pyrimidin-4(3H)-Ones. Journal of the American Society for Mass Spectrometry, 5(2), 113-119.

Strandberg, M., Schiemenz, G.P. & Karelson M. (1994). Theoretical Study of the Tautomerism of Substituted Azaphospholes. Proceedings of the Estonian Academy of Sciences, Chemistry, 43, 41-50.

T. Jürimäe, Strandberg, M. & Karelson, M. (1994). A Theoretical Study of Five-membered Heterocycle and Metallocycle Oligomers. Acta et Commentationes Universitatis Tartuensis, Publ. in Chemistry, XXII (975), 15-28.

Tuulmets, A. & Karelson, M. (1994). Can the Inhibition of Grignard Reaction Consist the Capture of Free Radicals? The AM1 Calculation of Fukui's Reactivity Indices for Potential Radical Scavengers. Proceedings of the Estonian Academy of Sciences, Chemistry, 43, 51-54.

Karelson, M., Tamm, T. & Zerner, M. C. (1993). Multicavity Reaction Field Method for the Solvent Effect Description in Flexible Molecular Systems. Journal of Physical Chemistry, 97(46), 11901-11907.

Katritzky, A. R., Yannakopoulou, K., Barczynski, P., Szafran, M. & Karelson, M. M. (1993). Ionization and Conductivity of N-(Aminoalkyl)benzotriazoles in Nitromethane, Organic Reactivity, 31, 101-104.

Szafran, M., Karelson, M. M., Katritzky, A. R., Koput, J. & Zerner, M. C. (1993). Reconsideration of Solvent Effects Calculated by Semiempirical Quantum Chemical Methods. Journal of Computational Chemistry, 14(3), 371-377.

Karelson, M. M. & Zerner M. C. (1992). Theoretical Treatment of Solvent Effects on Electronic Spectroscopy. Journal of Physical Chemistry, 96(17), 6949-6957.

Karelson, M., Katritzky, A. R. & Zerner, M. C. (1991). AM1, PM3, and MNDO Calculations of Radical Formation Energies in the Gas-Phase and in Solution. Journal of Organic Chemistry, 56(1), 134-137.

Katritzky, A. R. & Karelson, M. (1991). AM1 Calculations of Reaction Field Effects on the Tautomeric Equilibria of Nucleic-Acid Pyrimidine and Purine-Bases and their 1-Methyl Analogs. Journal of the American Chemical Society, 113(5), 1561-1566.

Katritzky, A. R., Karelson, M. & Harris, P. A. (1991). Prototropic Tautomerism of Heteroaromatic Compounds. Heterocycles, 32(2), 329-369.

Katritzky, A. R., Karelson, M. & Malhotra N. (1991). Heterocyclic Aromaticity. Heterocycles, 32(1), 127-161.

Rzepa, H. S., Yi, M. Y., Karelson, M. M. & Zerner, M. C. (1991). Geometry Optimisation at the Semiempirical Self-Consistent-Reaction-Field Level Using the AMPAC and MOPAC Programs. Journal of the Chemical Society-Perkin Transactions 2, 5, 635-637.

Väärtnõu, M. & Karelson, M. (1991). Use of Quantum-Chemical Reactivity Indexes in the Analysis of Anion Adsorption on Bismuth in Protic Solvents. Soviet Electrochemistry, 27(10), 1205-1208.

Karelson, M. M., Katritzky, A. R., Szafran, M. & Zerner, M. C. (1990). A Theoretical Treatment of Solvent Effects on The Tautomeric Equilibria of 5-Membered Rings with 2 Heteroatoms. Journal of the Chemical Society-Perkin Transactions 2, 1, 195-201.

Karelson, M. & Zerner, M. C. (1990). On the n-π* Blue Shift Accompanying Solvation. Journal of the American Chemical Society, 112(25), 9405-9406.

Karelson, M., Tamm, T., Katritzky, A. R., Szafran, M. & Zerner, M. C. (1990). Reaction Field Effects on the Electronic-Structure of Carbon Radical and Ionic Centers. International Journal of Quantum Chemistry, 37(1), 1-13.

Katritzky, A. R. & Karelson, M. (1990). Importance of Dipolar Resonance Structures in Determining Ground-State Charge Distribution. Tetrahedron Letters, 31(21), 2987-2990.

Karelson, M. M., Katritzky, A. R., Szafran, M. & Zerner, M. C. (1989). Quantitative Predictions of Tautomeric Equilibria for 2-, 3-, and 4-Substituted Pyridines in both the Gas Phase and Aqueous Solution: Combination of AM1 with Reaction Field Theory. Journal of Organic Chemistry, 54(26), 6030-6034.

Karelson, M., Tamm, T. Katritzky, A. R., Cato S. J. & Zerner, M. C. (1989). Application of Self-Consistent Reaction Field Method in Semiempirical Quantum Chemical Calculations. Tetrahedron Computer Methodology, 2, 295-304.

Tamm, T. & Karelson, M. (1989). Quantum-Chemical Investigation of the Reaction Field Effects on the Polar Resonance in Disubstituted Ethylenes. Organic Reactivity, 26(3-4), 211-230.

Katritzky, A. R., Marson, C. M., Palenik, G., Koziol, A. E., Luce, H., Karelson, M., Chen, B.-C. & Brey, W. (1988). 2,4-Dichloro-3-(Dimethylaminomethylene)-1,4-Cyclohexadiene-1,5-Dicarboxaldehyde: X-Ray Structure, MNDO Calculations, and Rotational Barriers of a Stable Non-Aromatic Tautomer of a Penta-Substituted Benzene. Tetrahedron, 44(11), 3209-3214.

Kuura, H. & Karelson, M. (1988). Amino-Acid Addition Effects on The Structure of Tetraalkyl-Ammonium Halide Aqueous Solutions. Organic Reactivity, 25(3-4), 387-398.

Past, U. E., Alumaa, A. R., Väärtnõu, V. G., Karelson, M. M. & Palm, U. V. (1988). Quantum-Chemical Analysis of the Adsorption Behaviour of the Sulfur-Organic Compounds in Bismuth Electrode, in: "Double Layer and Adsorption on Solid Electrodes" (in Russian) Ed. by U.V. Palm, 307-310.

Kuura, H. & Karelson, M. M. (1987). Differential-Conductometric Study of the Amino-Acid Additions on the Conductivity of Aqueous-Electrolyte Solutions. Organic Reactivity, 24(3), 332-339.

Karelson, M. M. (1986). Structural Theory of Electrolyte-Solutions. 4. Temperature-Dependence of Activity-Coefficients of Strong Electrolytes in Aqueous Solutions Organic Reactivity, 23(4), 450-460.

Karelson, M. M. (1986). The Primary Kinetic Salt Effect on Interionic Reactions. Organic Reactivity, 23(2), 233-246

Karelson, M. M. (1986). The Primary Kinetic Salt Effect on the Bolaform and Zwitterion Reactivity. Organic Reactivity, 23(3), 353-369.

Karelson, M. M. (1986). The Primary Salt Effect on the Dissociation of Dicarboxylic-Acids. Organic Reactivity, 23(3), 338-352.

Karelson, M. M., Katritzky, A. R. & Zerner, M. C. (1986). Reaction Field Effects on the Electron-Distribution and Chemical-Reactivity of Molecules. International Journal of Quantum Chemistry, 521-527 Suppl. 20.

Karelson, M. M. & Sepp, T. (1986). Structural Theory of Electrolyte-Solutions. 5. Activity-Coefficients of Strong Electrolytes in Nonaqueous Solutions. Organic Reactivity, 23(4), 461-471.

Katritzky, A. R., Faidallah, H. M., Luce, H., Karelson, M. & Ford, G. P. (1986). The Electrophilic Substitution of Heteroaromatic Compounds. 53. The Experimental Orientation in the Electrophilic Substitution of 1-Phenylpyridinium Cations, and a Theoretical Treatment of Electrophilic Substitution Orientations in N-Phenylheterocycles. Heterocycles, 24(9), 2545-2552.

Katritzky, A. R., Zerner, M. C. & Karelson, M. M. (1986). A Quantitative Assessment of the Merostabilization Energy of Carbon-Centered Radicals. Journal of the American Chemical Society, 108(23), 7213-7214.

Kuura, H. & Karelson, M. M. (1986). Temperature Effects on the Differential Conductometric Measurements. Organic Reactivity, 23(4), 472-481.

Karelson, M. M. (1985). Ion Distribution in Electrolyte Solutions. Organic Reactivity, 22(3), 362-372.

Karelson, M. M. (1985). Linear Free-Energy Relationships of the Ion-Solvent Interaction Parameters. Organic Reactivity, 22(3), 373-386.

Karelson, M. M. (1985). Non - Ideality of Strong Electrolyte-Solutions. Organic Reactivity, 22(4), 467-488.

Karelson, M. M. (1985). Primary Salt Effect on Acid-Base Equilibria. Organic Reactivity, 22(3), 387-402.

Karelson, M. M. & Sepp, T. (1985). Structural Theory of Electrolyte-Solutions. 3. Activity-Coefficients of 1-2 And 2-1 Electrolytes in Aqueous Solutions. Organic Reactivity, 22(3), 341-361.

Kuura, H. & Karelson, M. M. (1985). Non-Electrolyte Effects on the Structure of Ammonium Rhodanide Acetonitrile Solutions. Organic Reactivity, 22(2), 229-237.

Kuura, H. & Karelson, M. M. (1985). Non-Electrolyte Effects on the Structure of Lithium-Chloride Solutions in Isoamyl Alcohol. Organic Reactivity, 22(2), 220-228.

Karelson, M. M. (1984). The Structural Theory of Electrolyte Solutions. 1. Introduction. Organic Reactivity, 21(2), 160-179.

Karelson, M. M. & Kuura, H. (1984). Non-Electrolyte Effects on the Structure of the Lithium Chloride Solutions in Ethanol. 2. Aprotic-Solvents. Organic Reactivity, 21(3), 320-327.

Karelson, M. M. & Sepp, T. (1984). A Structural Theory of the Electrolyte-Solutions. 2. Activity-Coefficients of 1-1 Electrolytes in Aqueous Solutions. Organic Reactivity, 21(3), 328-356.

Karelson, M. M. (1983). Ab Initio Self-Consistent Reaction Field Calculations. 3. Molecular Ions. Organic Reactivity, 20(1), 132-145.

Karelson, M. M. & Kuura, H. (1983). Non-Electrolyte Effects on the Structure of the Lithium Chloride Solutions in Ethanol. Organic Reactivity, 20(3), 397-404.

Karelson, M. (1980). Ab Initio Self-Consistent Reaction Field Calculations. 1. Method. Organic Reactivity, 17(4), 357-365.

Karelson, M. (1980). Ab Initio Self-Consistent Reaction Field Calculations. 2. Dipolar Molecules. Organic Reactivity, 17(4), 366-382.

Karelson, M. M. (1980). Modified Semi-Empirical Approach to the Quantum Chemical Calculations of Molecules. Organic Reactivity, 17(1), 5-10.

Karelson, M. M. (1979). Influence of Organic Non-Electrolyte Additions to the Electrical Conductivity of Aqueous Strong Electrolyte Solutions. Teoreticheskaya i Eksperimentalnaya Khimiya, 15, 80-81.

Karelson, M. M. & Palm, V. A. (1978). New Model of Electrical Conductivity of Aqueous Strong Electrolyte Solutions. Teoreticheskaya i Eksperimentalnaya Khimiya, 14, 781-787.

Haldna, Ü., Karelson, M. & Oraste, L. (1977). Differential Conductometric Evidence for Complex Formation between Weak Bases and Hydrated Protons. Organic Reactivity, 14, 500-506.

Karelson, M. M. (1977). Non-Electrolyte Effects on the Electrical Conductivity of Aqueous Solutions of Strong Electrolytes II. Electrical Conductivity of Strong Electrolyte Binary Mixtures. Organic Reactivity, 14, 74-80.

Palm, V. A., Tenno, T. A., Koppel, I. A., Hiob, R. J., Koppel, J. B. & Karelson, M. M. Tables of Rate and Equilibrium Constants of Heterolytic Reactions, III(1), VINITI, Moscow, 1977, 462 pp.

Karelson, M. M. (1976). Non-Electrolyte Effects on the Electrical Conductivity of Aqueous Solutions of Strong Electrolytes I. Differential Conductometric Effect. Organic Reactivity, 13, 530-535.

Koppel, I., Paju, A., Koppel, J. & Karelson, M. M. (1976). Salt Effects on UV-Spectra of Nitrobenzenes, Phenolate Ions, Nitromethane, Acetone and Methyl Iodide. Organic Reactivity, 13, 455-476.

Koppel, I. & Karelson, M. (1975) Structural Effects on the Acid-Base Interactions in the Gas Phase and in Solutions. Organic Reactivity, 12, 985-1010.

Palm, V. A., Tenno, T. A., Koppel, I. A., Hiob, R. J., Rodima, T. A. & Karelson, M. M. Tables of Rate and Equilibrium Constants of Heterolytic Reactions, I(1), VINITI, Moscow, 1975, 601pp.

Karelson, M. M. (1974). Description of the Ionic Hydration with the Help of the Model of Interacting Partial Charges in Molecules. Organic Reactivity, 11, 679-684.

Karelson, M. M. & Palm, V.A. (1974). Hydrogen Bond Energy in Ice I Calculated by the Method of Electrostatic Interactions Between the Partial Charges. Organic Reactivity, 11, 667-678.

Karelson, M. M., Palm, V. A., Hiob, R. & Haldna, Ü. L. (1974). Ionization Mechanism of Strong Acids. Trichloroacetic, 2,4,6-Trinitrobenzoic, and Picric Acids in Aqueous Sulphuric Acid. Organic Reactivity, 11, 239-258.

Koppel, I., Karelson, M. & Palm, V. (1974). Common Scale of Inductive Constants s * for Neutral and Charged Substituents. Organic Reactivity, 11, 101-120.

Palm, V. A. & Karelson, M. M. (1974). New Model for Solutions of Electrolytes. Organic Reactivity, 11, 263-268.

Karelson, M. M., Haldna, Ü. L. & Palm, V. A. (1973). Relationship between Equivalent Conductivity of Complexes of Proton with Oxonium Bases and Their Molecular Size. Organic Reactivity, 10, 163-174 .

Karelson, M. M., Palm, V. A. & Haldna, Ü. L. (1973). Differential-Conductometric Investigation of Hammett Indicator 2,4-Dinitroaniline. Organic Reactivity, 10, 323-331.

Karelson, M. M., Palm, V. A. & Haldna, Ü. L. (1973). Investigation of Complexing of Nitrosubstituted Benzenes with Proton in Aqueous Solutions of Sulfuric Acid by Differential Conductometry. Organic Reactivity, 10, 307-322.

Koppel, I., Karelson, M. & Palm, V. (1973). Demonstration of the Universality of the Constant a * of Inductive Interaction. Organic Reactivity, 10, 497-514.

Palm, V. A., Nummert, V. M., Püssa, T. O., Karelson, M. M. & Koppel, I. A. (1973). On Electrostatic Contribution to Polar Effects of Charged Substituents and Nature of Primary Salt Effect, Organic Reactivity, 10, 223-242.

Karelson, M., Palm, V. A. & Haldna, Ü. L. (1972). Experimental Proof of the Constancy of Hydrogen Ion Equivalent Conductivity in System H2SO4 - H2O and the Ground of Differential Conductometric Method of Investigation of Protolytic Equilibria. Organic Reactivity, 9, 831-846.

Rodima, T. K., Karelson, M. M., Haldna, Ü. L. & Koppel, I. A. (1972). Relative Basicity Parameters of Aqueous Sulphuric and Perchloric Acids. Organic Reactivity, 9, 543-552.