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Results: 1-25/38
Authors:
Tueros, M
Castro, EA
Toropov, AA
Citation: M. Tueros et al., Maximum topological distance-based indices as molecular descriptors for QSPR. 3 - Calculation of the hydrophobicity of polyaromatic hydrocarbons, J MOL MODEL, 7(6), 2001, pp. 178-183
Authors:
Mercader, A
Castro, EA
Toropov, AA
Citation: A. Mercader et al., Calculation of total molecular electronic energies from correlation weighting of local graph invariants, J MOL MODEL, 7(1-3), 2001, pp. 1-5
Authors:
Romanelli, GP
Cafferata, LRF
Castro, EA
Citation: Gp. Romanelli et al., Ameliorate QSPR study of alkyl hydroperoxides, RUSS J G CH, 71(2), 2001, pp. 257-260
Authors:
Castro, EA
Ruiz, MG
Santos, JG
Citation: Ea. Castro et al., Structure-reactivity correlations in the aminolysis of aryl chloroformates, INT J CH K, 33(5), 2001, pp. 281-287
Authors:
Peruzzo, PJ
Marino, DJG
Castro, EA
Toropov, AA
Citation: Pj. Peruzzo et al., Calculation of pK values of flavylium salts from the optimization of correlation weights of local graph invariants, J MOL ST-TH, 572, 2001, pp. 53-60
Authors:
Krenkel, G
Castro, EA
Toropov, AA
Citation: G. Krenkel et al., Improved molecular descriptors to calculate boiling points based on the optimization of correlation weights of local graph invariants, J MOL ST-TH, 542, 2001, pp. 107-113
Authors:
Barbiric, DJ
de Rossi, RH
Castro, EA
Citation: Dj. Barbiric et al., Inclusion complexes of 1 : 2 stoichiometry between azobenzenes and cyclodextrins: a molecular mechanics study, J MOL ST-TH, 537, 2001, pp. 235-243
Authors:
Castro, EA
Pavez, P
Santos, JG
Citation: Ea. Castro et al., Concerted mechanisms of the reactions of methyl aryl carbonates with substituted phenoxide ions, J ORG CHEM, 66(9), 2001, pp. 3129-3132
Authors:
Castro, EA
Angel, M
Arellano, D
Santos, JG
Citation: Ea. Castro et al., Kinetic study of the phenolysis of bis(4-nitrophenyl) carbonate, bis(4-nitrophenyl) thionocarbonate, and methyl 4-nitrophenyl thionocarbonate, J ORG CHEM, 66(20), 2001, pp. 6571-6575
Authors:
Castro, EA
Cubillos, M
Santos, JG
Citation: Ea. Castro et al., Concerted mechanisms of the reactions of 2,4,6-trinitrophenyl methyl carbonate and 2,4,6-trinitrophenyl acetate with secondary alicyclic amines, J ORG CHEM, 66(18), 2001, pp. 6000-6003
Authors:
Castro, EA
Leandro, L
Quesieh, N
Santos, JG
Citation: Ea. Castro et al., Kinetics and mechanisms of the reactions of 3-methoxyphenyl, 3-chlorophenyl, and 4-cyanophenyl 4-nitrophenyl thionocarbonates with alicyclic amines, J ORG CHEM, 66(18), 2001, pp. 6130-6135
Authors:
Duchowicz, P
Castro, EA
Citation: P. Duchowicz et Ea. Castro, Calculation of molecular polarizability and water solubility of alkanes and alcohols, J INDIAN CH, 78(4), 2001, pp. 192-196
Authors:
Duchowicz, P
Castro, EA
Citation: P. Duchowicz et Ea. Castro, A rather simple method to calculate Log P values in QSAR/QSPR studies, ACTA CHIM S, 47(3), 2000, pp. 281-292
Authors:
Allegretti, PE
Gavernet, L
Castro, EA
Furlong, JJP
Citation: Pe. Allegretti et al., Spectrometric and theoretical evidences for the occurrence of tautomeric structures of selected ketones, J MOL ST-TH, 532, 2000, pp. 139-142
Authors:
Barbiric, DJ
Castro, EA
de Rossi, RH
Citation: Dj. Barbiric et al., A molecular mechanics study of 1 : 1 complexes between azobenzene derivatives and beta-cyclodextrin, J MOL ST-TH, 532, 2000, pp. 171-181
Authors:
Jorge, N
Gomez-Vara, ME
Cafferata, LFR
Castro, EA
Citation: N. Jorge et al., Theoretical conformational study of 1,2,4-trioxane molecule and its halogenated derivatives, J MOL ST-TH, 530(1-2), 2000, pp. 137-147
Authors:
Romanelli, GP
Cafferata, LFR
Castro, EA
Citation: Gp. Romanelli et al., An improved QSAR study of toxicity of saturated alcohols, J MOL ST-TH, 504, 2000, pp. 261-265
Authors:
Jubert, AH
Castro, EA
Cafferata, LFR
Citation: Ah. Jubert et al., UV spectroscopic analysis of a substituted 1,2,4-trioxane molecule: theoretical and experimental study of cis-6-phenyl-5,6-(2-phenyl propyliden)-3,3-tetramethylen-1,2,4-trioxacyclohexane, J MOL ST-TH, 503(3), 2000, pp. 165-172
Authors:
Firpo, M
Gavernet, L
Castro, EA
Toropov, AA
Citation: M. Firpo et al., Maximum topological distances based indices as molecular descriptors for QSPR. Part 1. Application to alkyl benzenes boiling points, J MOL ST-TH, 501, 2000, pp. 419-425
Authors:
Allegretti, PE
Castro, EA
Furlong, JJP
Citation: Pe. Allegretti et al., Tautomeric equilibrium of amides and related compounds: theoretical and spectral evidences, J MOL ST-TH, 499, 2000, pp. 121-126
Authors:
Castro, EA
Tueros, M
Toropov, AA
Citation: Ea. Castro et al., Maximum topological distances based indices as molecular descriptors for QSPR - 2 - Application to aromatic hydrocarbons, COMPUT CHEM, 24(5), 2000, pp. 571-576
Authors:
Castro, EA
Garcia, P
Leandro, L
Quesieh, N
Rebolledo, A
Santos, JG
Citation: Ea. Castro et al., Kinetics and mechanisms of the reactions of 4-nitro- and 3-nitrophenyl 4-methylphenyl thionocarbonates with alicyclic amines and pyridines, J ORG CHEM, 65(26), 2000, pp. 9047-9053
Authors:
Mercader, A
Castro, EA
Toropov, AA
Citation: A. Mercader et al., QSPR modeling of the enthalpy of formation from elements by means of correlation weighting of local invariants of atomic orbital molecular graphs, CHEM P LETT, 330(5-6), 2000, pp. 612-623
Authors:
Luz, E
Membrive, N
Castro, EA
Dereure, J
Pratlong, F
Dedet, JA
Pandey, A
Thomaz-Soccol, V
Citation: E. Luz et al., Lutzomyia whitmani (Diptera : Psychodidae) as vector of Leishmania (V.) braziliensis in Parana' state, southern Brazil, ANN TROP M, 94(6), 2000, pp. 623-631
Authors:
Castro, EA
Leandro, L
Santos, JG
Citation: Ea. Castro et al., Kinetics and mechanism of the aminolysis of O-phenyl 4-nitrophenyl dithiocarbonate in aqueous ethanol, INT J CH K, 31(12), 1999, pp. 839-845