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Delgado, Eduardo J., Alderete, Joel B., Jaña, Gonzalo A. (2006) DFT derived solvation models for organic compounds in alkane solvents. Chemical Physics, 325. 220-224 doi:10.1016/j.chemphys.2005.12.011

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Reference TypeJournal (article/letter/editorial)
TitleDFT derived solvation models for organic compounds in alkane solvents
JournalChemical Physics
AuthorsDelgado, Eduardo J.Author
Alderete, Joel B.Author
Jaña, Gonzalo A.Author
Year2006 (June)Volume325
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2005.12.011Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID5960596Long-form Identifiermindat:1:5:5960596:8
GUID0
Full ReferenceDelgado, Eduardo J., Alderete, Joel B., Jaña, Gonzalo A. (2006) DFT derived solvation models for organic compounds in alkane solvents. Chemical Physics, 325. 220-224 doi:10.1016/j.chemphys.2005.12.011
Plain TextDelgado, Eduardo J., Alderete, Joel B., Jaña, Gonzalo A. (2006) DFT derived solvation models for organic compounds in alkane solvents. Chemical Physics, 325. 220-224 doi:10.1016/j.chemphys.2005.12.011
In(n.d.) Chemical Physics Vol. 325. Elsevier BV

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Jaña, Gonzalo A., Alderete, Joel B., Delgado, Eduardo J. (2011) On the inhibition of AHAS by chlorimuron ethyl: A theoretical study. Chemical Physics Letters, 516. 239-243 doi:10.1016/j.cplett.2011.09.083
Estrada, Ernesto, Delgado, Eduardo J., Alderete, Joel B., Jaña, Gonzalo A. (2004) Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds. Journal of Computational Chemistry, 25 (14). 1787-1796 doi:10.1002/jcc.20099
Delgado, Eduardo J., Jaña, Gonzalo A. (2009) Quantitative Prediction of Solvation Free Energy in Octanol of Organic Compounds. International Journal of Molecular Sciences, 10. 1031-1044 doi:10.3390/ijms11030031
Jaña, Gonzalo, Jiménez, Verónica, Villà-Freixa, Jordi, Prat-Resina, Xavier, Delgado, Eduardo, Alderete, Joel B. (2011) A QM/MM study on the last two steps of the catalytic cycle of acetohydroxyacid synthase. Computational and Theoretical Chemistry, 966 (1). 159-166 doi:10.1016/j.comptc.2011.02.030
Delgado, Eduardo J., Alderete, Joel B. (2001) Prediction of infinite dilution activity coefficients of chlorinated organic compounds in aqueous solution from quantum-chemical descriptors. Journal of Computational Chemistry, 22 (15). 1851-1856 doi:10.1002/jcc.1136
Alvarado, Omar, Lizana, Ignacio, Jaña, Gonzalo, Tuñon, Iñaki, Delgado, Eduardo (2017) A DFT study on the chiral synthesis of R-phenylacetyl carbinol within the quantum chemical cluster approach. Chemical Physics Letters, 677. 30-34 doi:10.1016/j.cplett.2017.03.066
Lizana, Ignacio, Jaña, Gonzalo A., Delgado, Eduardo J. (2015) New Insights on the Reaction Pathway Leading to Lactyl-ThDP: A Theoretical Approach. Journal of Chemical Information and Modeling, 55 (8) 1640-1644 doi:10.1021/acs.jcim.5b00197
Zúñiga-Bustos, Matías, Vásquez, Pilar A., Jaña, Gonzalo A., Guzmán, José L., Alderete, Joel B., Jiménez, Verónica A. (2020) Mechanism-Based Rational Discovery and In Vitro Evaluation of Novel Microtubule Stabilizing Agents with Non-Taxol-Competitive Activity. Journal of Chemical Information and Modeling, 60 (6) 3204-3213 doi:10.1021/acs.jcim.9b01133
Delgado, Eduardo J., Matamala, Adelio, Alderete, Joel B. (2002) Predicting Gas Chromatographic Retention Time of Polychlorinated Dibenzo-p-Dioxins from Molecular Structure. Zeitschrift für Physikalische Chemie, 216 (4). doi:10.1524/zpch.2002.216.4.451
Jaña, Gonzalo A., Delgado, Eduardo J., Medina, Fabiola E. (2014) How Important Is the Synclinal Conformation of Sulfonylureas To Explain the Inhibition of AHAS: A Theoretical Study. Journal of Chemical Information and Modeling, 54 (3) 926-932 doi:10.1021/ci400721y
Sánchez, Leslie, Jaña, Gonzalo A., Delgado, Eduardo J. (2014) A QM/MM study on the reaction pathway leading to 2-Aceto-2-hydroxybutyrate in the catalytic cycle of AHAS. Journal of Computational Chemistry, 35 (6). 488-494 doi:10.1002/jcc.23523
 
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