| Ab Initio Monte Carlo Simulated Annealing Study of HCl(H2O)n (n = 3, 4) Clusters DE Bacelo, RC Binning, Y Ishikawa The Journal of Physical Chemistry A 103 (24), 4631-4640, 1999 | 99 | 1999 |
| QSPR studies on refractive indices of structurally heterogeneous polymers PR Duchowicz, SE Fioressi, DE Bacelo, LM Saavedra, AP Toropova, ... Chemometrics and Intelligent Laboratory Systems 140, 86-91, 2015 | 63 | 2015 |
| Theoretical Study of Microscopic Solvation of Ammonia in Water Clusters: NH3(H2O)n, n = 3, 4 DE Bacelo The Journal of Physical Chemistry A 106 (46), 11190-11196, 2002 | 45 | 2002 |
| Sulfide-binding hemoglobins: Effects of mutations on active-site flexibility S Fernandez-Alberti, DE Bacelo, RC Binning, J Echave, M Chergui, ... Biophysical journal 91 (5), 1698-1709, 2006 | 35 | 2006 |
| Theoretical study of microscopic solvation of LiCl in water clusters: LiCl (H2O) n (n= 1–4) DE Bacelo, Y Ishikawa Chemical Physics Letters 319 (5-6), 679-686, 2000 | 29 | 2000 |
| QSAR on antiproliferative naphthoquinones based on a conformation-independent approach PR Duchowicz, DO Bennardi, DE Bacelo, EL Bonifazi, C Rios-Luci, ... European Journal of Medicinal Chemistry 77, 176-184, 2014 | 28 | 2014 |
| Conformation-independent quantitative structure-property relationships study on water solubility of pesticides SE Fioressi, DE Bacelo, C Rojas, JF Aranda, PR Duchowicz Ecotoxicology and environmental safety 171, 47-53, 2019 | 23 | 2019 |
| Predicting the bioconcentration factor through a conformation-independent QSPR study JF Aranda, DE Bacelo, MS Leguizamón Aparicio, MA Ocsachoque, ... SAR and QSAR in Environmental Research 28 (9), 749-763, 2017 | 23 | 2017 |
| The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants EV Ortiz, DO Bennardi, DE Bacelo, SE Fioressi, PR Duchowicz Environmental Science and Pollution Research 24, 27366-27375, 2017 | 22 | 2017 |
| Structures and Energetics of BenSin and Be2nSin (n = 1−4) Clusters RC Binning, DE Bacelo The Journal of Physical Chemistry A 109 (5), 754-758, 2005 | 20 | 2005 |
| QSPR study of the Henry’s law constant for heterogeneous compounds PR Duchowicz, JF Aranda, DE Bacelo, SE Fioressi Chemical Engineering Research and Design 154, 115-121, 2020 | 18 | 2020 |
| QSPR/QSAR analyses by means of the CORAL software: results, challenges, perspectives AA Toropov, AP Toropova, E Benfenati, O Nicolotti, A Carotti, K Nesmerak, ... Pharmaceutical Sciences: Breakthroughs in Research and Practice, 929-955, 2017 | 16 | 2017 |
| A DFT study of hydration in neutral and zwitterionic norfloxacin GP Vitorino, GD Barrera, MR Mazzieri, RC Binning Jr, DE Bacelo Chemical physics letters 432 (4-6), 538-544, 2006 | 16 | 2006 |
| Effects of cluster formation on spectra of benzo [a] pyrene and benzo [e] pyrene SE Fioressi, RC Binning Jr, DE Bacelo Chemical physics letters 454 (4-6), 269-273, 2008 | 14 | 2008 |
| Hydrogen-bonding conformations of tyrosine B10 tailor the hemeprotein reactivity of ferryl species W De Jesús-Bonilla, A Cruz, A Lewis, J Cerda, DE Bacelo, CL Cadilla, ... JBIC Journal of Biological Inorganic Chemistry 11, 334-342, 2006 | 14 | 2006 |
| Theoretical study of microscopic solvation of HCl in ammonia: DE Bacelo, SE Fioressi The Journal of chemical physics 119 (22), 11695-11703, 2003 | 14 | 2003 |
| QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors PR Duchowicz, DE Bacelo, SE Fioressi, V Palermo, NE Ibezim, ... Medicinal Chemistry Research 27, 420-428, 2018 | 12 | 2018 |
| Conformation‐independent QSAR study on human epidermal growth factor receptor‐2 (HER2) inhibitors PR Duchowicz, SE Fioressi, E Castro, K Wróbel, NE Ibezim, DE Bacelo ChemistrySelect 2 (13), 3725-3731, 2017 | 12 | 2017 |
| Computational study of iron (II) and-(III) complexes with a simple model human H ferritin ferroxidase center DE Bacelo, RC Binning Inorganic chemistry 45 (25), 10263-10269, 2006 | 12 | 2006 |
| (E, Z)-2-(2-Chloro-5-nitrostyryl)-1-(1-propenyl) benzimidazole DE Bacelo, O Cox, LA Rivera, M Cordero, SD Huang Acta Crystallographica Section C: Crystal Structure Communications 53 (7 …, 1997 | 11 | 1997 |
