2005 |
34 | EE | Alan R. Katritzky,
Ritu Jain,
Andre Lomaka,
Ruslan Petrukhin,
Mati Karelson,
Ann E. Visser,
Robin D. Rogers:
Correlation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides and Benzimidazolium Bromides) Using the CODESSA Program [J. Chem. Inf. Comput. Sci. 42, 225-231 (2002)].
Journal of Chemical Information and Modeling 45(2): 533-534 (2005) |
33 | EE | Alan R. Katritzky,
Indrek Tulp,
Dan C. Fara,
Antonino Lauria,
Uko Maran,
William E. Acree Jr.:
A General Treatment of Solubility. 3. Principal Component Analysis (PCA) of the Solubilities of Diverse Solutes in Diverse Solvents.
Journal of Chemical Information and Modeling 45(4): 913-923 (2005) |
2004 |
32 | EE | Alan R. Katritzky,
Kaido Tämm,
Minati Kuanar,
Dan C. Fara,
Alexander A. Oliferenko,
Polina V. Oliferenko,
Jonathan G. Huddleston,
Robin D. Rogers:
Aqueous Biphasic Systems. Partitioning of Organic Molecules: A QSPR Treatment.
Journal of Chemical Information and Modeling 44(1): 136-142 (2004) |
31 | EE | Alan R. Katritzky,
Dan C. Fara,
Hongfang Yang,
Mati Karelson,
Takahiro Suzuki,
Vitaly P. Solov'ev,
Alexandre Varnek:
Quantitative Structure-Property Relationship Modeling of beta-Cyclodextrin Complexation Free Energies.
Journal of Chemical Information and Modeling 44(2): 529-541 (2004) |
30 | EE | Alexander A. Oliferenko,
Polina V. Oliferenko,
Jonathan G. Huddleston,
Robin D. Rogers,
Vladimir A. Palyulin,
Nikolai S. Zefirov,
Alan R. Katritzky:
Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds.
Journal of Chemical Information and Modeling 44(3): 1042-1055 (2004) |
29 | EE | Alexandre Varnek,
Denis Fourches,
Vitaly P. Solov'ev,
Vladimir E. Baulin,
Alexander N. Turanov,
Vasili K. Karandashev,
Dan C. Fara,
Alan R. Katritzky:
"In Silico" Design of New Uranyl Extractants Based on Phosphoryl-Containing Podands: QSPR Studies, Generation and Screening of Virtual Combinatorial Library, and Experimental Tests.
Journal of Chemical Information and Modeling 44(4): 1365-1382 (2004) |
2003 |
28 | EE | Alan R. Katritzky,
Alexander A. Oliferenko,
Polina V. Oliferenko,
Ruslan Petrukhin,
Douglas B. Tatham,
Uko Maran,
Andre Lomaka,
William E. Acree Jr.:
A General Treatment of Solubility. 1. The QSPR Correlation of Solvation Free Energies of Single Solutes in Series of Solvents.
Journal of Chemical Information and Computer Sciences 43(6): 1794-1805 (2003) |
27 | EE | Alan R. Katritzky,
Alexander A. Oliferenko,
Polina V. Oliferenko,
Ruslan Petrukhin,
Douglas B. Tatham,
Uko Maran,
Andre Lomaka,
William E. Acree Jr.:
A General Treatment of Solubility. 2. QSPR Prediction of Free Energies of Solvation of Specified Solutes in Ranges of Solvents.
Journal of Chemical Information and Computer Sciences 43(6): 1806-1814 (2003) |
2002 |
26 | EE | Alan R. Katritzky,
Andre Lomaka,
Ruslan Petrukhin,
Ritu Jain,
Mati Karelson,
Ann E. Visser,
Robin D. Rogers:
QSPR Correlation of the Melting Point for Pyridinium Bromides, Potential Ionic Liquids.
Journal of Chemical Information and Computer Sciences 42(1): 71-74 (2002) |
25 | EE | Alan R. Katritzky,
Ritu Jain,
Andre Lomaka,
Ruslan Petrukhin,
Mati Karelson,
Ann E. Visser,
Robin D. Rogers:
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 (2002) |
24 | EE | William L. Fitch,
Malcolm McGregor,
Alan R. Katritzky,
Andre Lomaka,
Ruslan Petrukhin,
Mati Karelson:
Prediction of Ultraviolet Spectral Absorbance Using Quantitative Structure-Property Relationships.
Journal of Chemical Information and Computer Sciences 42(4): 830-840 (2002) |
23 | EE | Alan R. Katritzky,
Ruslan Petrukhin,
Douglas B. Tatham,
Sergey Denisenko:
The Chemical Inventory System of the Center for Heterocyclic Compounds, University of Florida.
Journal of Chemical Information and Computer Sciences 42(5): 1281-1282 (2002) |
2001 |
22 | EE | Frederick Ignatz-Hoover,
Ruslan Petrukhin,
Mati Karelson,
Alan R. Katritzky:
QSRR Correlation of Free-Radical Polymerization Chain-Transfer Constants for Styrene.
Journal of Chemical Information and Computer Sciences 41(2): 295-299 (2001) |
21 | EE | Alan R. Katritzky,
Douglas B. Tatham,
Uko Maran:
Correlation of the Solubilities of Gases and Vapors in Methanol and Ethanol with Their Molecular Structures.
Journal of Chemical Information and Computer Sciences 41(2): 358-363 (2001) |
20 | EE | Alan R. Katritzky,
Subbu Perumal,
Ruslan Petrukhin,
Erich Kleinpeter:
CODESSA-Based Theoretical QSPR Model for Hydantoin HPLC-RT Lipophilicities.
Journal of Chemical Information and Computer Sciences 41(3): 569-574 (2001) |
19 | EE | Alan R. Katritzky,
Ruslan Petrukhin,
Douglas B. Tatham,
Subhash C. Basak,
Emilio Benfenati,
Mati Karelson,
Uko Maran:
Interpretation of Quantitative Structure-Property and -Activity Relationships.
Journal of Chemical Information and Computer Sciences 41(3): 679-685 (2001) |
18 | EE | Alan R. Katritzky,
Douglas B. Tatham,
Uko Maran:
Theoretical Descriptors for the Correlation of Aquatic Toxicity of Environmental Pollutants by Quantitative Structure-Toxicity Relationships.
Journal of Chemical Information and Computer Sciences 41(5): 1162-1176 (2001) |
17 | EE | Alan R. Katritzky,
Ruslan Petrukhin,
Ritu Jain,
Mati Karelson:
QSPR Analysis of Flash Points.
Journal of Chemical Information and Computer Sciences 41(6): 1521-1530 (2001) |
1999 |
16 | EE | Bono Lui,
Nenad Trinajstic,
Sulev Sild,
Mati Karelson,
Alan R. Katritzky:
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 (1999) |
15 | EE | Alan R. Katritzky,
Tarmo Tamm,
Yilin Wang,
Sulev Sild,
Mati Karelson:
QSPR Treatment of Solvent Scales.
Journal of Chemical Information and Computer Sciences 39(4): 684-691 (1999) |
14 | EE | Alan R. Katritzky,
Tarmo Tamm,
Yilin Wang,
Mati Karelson:
A Unified Treatment of Solvent Properties.
Journal of Chemical Information and Computer Sciences 39(4): 692-698 (1999) |
1998 |
13 | EE | Alan R. Katritzky,
Victor S. Lobanov,
Mati Karelson:
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 (1998) |
12 | EE | Paul D. T. Huibers,
Alan R. Katritzky:
Correlation of the Aqueous Solubility of Hydrocarbons and Halogenated Hydrocarbons with Molecular Structure.
Journal of Chemical Information and Computer Sciences 38(2): 283-292 (1998) |
11 | EE | Alan R. Katritzky,
Lan Mu,
Mati Karelson:
Relationships of Critical Temperatures to Calculated Molecular Properties.
Journal of Chemical Information and Computer Sciences 38(2): 293-299 (1998) |
10 | EE | Alan R. Katritzky,
Sulev Sild,
Victor S. Lobanov,
Mati Karelson:
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 (1998) |
9 | EE | Alan R. Katritzky,
Yilin Wang,
Sulev Sild,
Tarmo Tamm,
Mati Karelson:
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 (1998) |
8 | EE | Alan R. Katritzky,
Sulev Sild,
Mati Karelson:
General Quantitative Structure-Property Relationship Treatment of the Refractive Index of Organic Compounds.
Journal of Chemical Information and Computer Sciences 38(5): 840-844 (1998) |
7 | EE | Alan R. Katritzky,
Sulev Sild,
Mati Karelson:
Correlation and Prediction of the Refractive Indices of Polymers by QSPR.
Journal of Chemical Information and Computer Sciences 38(6): 1171-1176 (1998) |
1997 |
6 | EE | Alan R. Katritzky,
Lan Mu,
Mati Karelson:
QSPR Treatment of the Unified Nonspecific Solvent Polarity Scale.
Journal of Chemical Information and Computer Sciences 37(4): 756-761 (1997) |
5 | EE | Alan R. Katritzky,
Uko Maran,
Mati Karelson,
Victor S. Lobanov:
Prediction of Melting Points for the Substituted Benzenes: A QSPR Approach.
Journal of Chemical Information and Computer Sciences 37(5): 913-919 (1997) |
1996 |
4 | EE | Alan R. Katritzky,
Peter Rachwal,
Kam Wah Law,
Mati Karelson,
Victor S. Lobanov:
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 (1996) |
3 | EE | Alan R. Katritzky,
Lan Mu,
Mati Karelson:
A QSPR Study of the Solubility of Gases and Vapors in Water.
Journal of Chemical Information and Computer Sciences 36(6): 1162-1168 (1996) |
1993 |
2 | EE | Ekaterina Gordeeva,
Alan R. Katritzky,
Vladimir V. Shcherbukhin,
Nikolai S. Zefirov:
Rapid conversion of molecular graphs to three-dimensional representation using the MOLGEO program.
Journal of Chemical Information and Computer Sciences 33(1): 102-111 (1993) |
1 | EE | Alan R. Katritzky,
Ekaterina Gordeeva:
Traditional topological indexes vs electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research.
Journal of Chemical Information and Computer Sciences 33(6): 835-857 (1993) |