Prediction of infinite dilution activity coefficients of chlorinated organic compounds in aqueous solution from quantum-chemical descriptors. - Eduardo J. Delgado; Joel B. Alderete (J. Comput. Chem., 2001)

On the Calculation of Henry's Law Constants of Chlorinated Benzenes in Water from Semiempirical Quantum Chemical Methods. - Eduardo J. Delgado; Joel B. Alderete (J. Chem. Inf. Comput. Sci., 2002)

Prediction of Henry's Law Constants of Triazine Derived Herbicides from Quantum Chemical Continuum Solvation Models. - Eduardo J. Delgado; Joel B. Alderete (J. Chem. Inf. Comput. Sci., 2003)

A Simple QSPR Model for Predicting Soil Sorption Coefficients of Polar and Nonpolar Organic Compounds from Molecular Formula. - Eduardo J. Delgado; Joel B. Alderete; Gonzalo A. Jaña (J. Chem. Inf. Comput. Sci., 2003)

Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds. - Ernesto Estrada; Eduardo J. Delgado; Joel B. Alderete; Gonzalo A. Jaña (J. Comput. Chem., 2004)

On the Aggregation State and QSPR Models. The Solubility of Herbicides as a Case Study. - Eduardo J. Delgado; Joel B. Alderete; Adelio R. Matamala; Gonzalo A. Jaña (J. Chem. Inf. Model., 2004)

Predicting infinite dilution activity coefficients of organic compounds in water by quantum-connectivity descriptors. - Ernesto Estrada; Gerardo Díaz; Eduardo J. Delgado (J. Comput. Aided Mol. Des., 2006)

Computer-assisted study on the reaction between pyruvate and ylide in the pathway leading to lactyl-ThDP. - Omar Alvarado; Gonzalo A. Jaña; Eduardo J. Delgado (J. Comput. Aided Mol. Des., 2012)

A QM/MM study on the reaction pathway leading to 2-Aceto-2-hydroxybutyrate in the catalytic cycle of AHAS. - Leslie Sánchez; Gonzalo A. Jaña; Eduardo J. Delgado (J. Comput. Chem., 2014)

How Important Is the Synclinal Conformation of Sulfonylureas To Explain the Inhibition of AHAS: A Theoretical Study. - Gonzalo A. Jaña; Eduardo J. Delgado; Fabiola E. Medina (J. Chem. Inf. Model., 2014)

New Insights on the Reaction Pathway Leading to Lactyl-ThDP: A Theoretical Approach. - Ignacio Lizana; Gonzalo A. Jaña; Eduardo J. Delgado (J. Chem. Inf. Model., 2015)

Theoretical insights on the inhibition mechanism of a class A Serine Hydrolase by avibactam. - Ignacio Lizana; Eduardo J. Delgado (J. Comput. Chem., 2018)

A theoretical approach for the acylation/deacylation mechanisms of avibactam in the reversible inhibition of KPC-2. - Ignacio Lizana; Elena A. Uribe; Eduardo J. Delgado (J. Comput. Aided Mol. Des., 2021)