DUCHOWICZ, PABLO R.; FIORESSI, SILVINA E.; BACELO, DANIEL E.; QUISPE, ALEXANDER Q.; YAPU, EBBE L.; CASTAÑETA, HERIBERTO

QSPR predicting the vapor pressure of pesticides into high/low volatility classes

Environmental Science and Pollution Research; Año: 2023

DUCHOWICZ, PABLO R.; FIORESSI, SILVINA E.; BACELO, DANIEL E.

QSAR predictions on antichagas fenarimols

Results in Chemistry; Lugar: Amsterdam; Año: 2022 vol. 4 p. 100256 - 100261

DUCHOWICZ, PABLO ROMAN; FIORESSI, SILVINA; ROMANELLI, GUSTAVO; BACELO, DANIEL E.

Alternative QSAR Study for Unsymmetrical Aromatic Disulfide Anti-SARS Inhibitors

International Journal of Quantitative Structure-Property Relationships; Lugar: Hershey, Pennsylvania; Año: 2021 vol. 6 p. 47 - 57

DUCHOWICZ, PABLO R.; ARANDA, JOSÉ F.; BACELO, DANIEL E.; FIORESSI, SILVINA E.

QSPR study of the Henry's law constant for heterogeneous compounds

CHEMICAL ENGINEERING RESEARCH & DESIGN; Lugar: London; Año: 2020 vol. 154 p. 115 - 121

FIORESSI, SILVINA E.; BACELO, DANIEL E.; ARANDA, JOSÉ F.; DUCHOWICZ, PABLO R.

Prediction of the aqueous solubility of diverse compounds by 2D-QSPR

JOURNAL OF MOLECULAR LIQUIDS; Año: 2020 vol. 302 p. 112572 - 112577

FIORESSI, SILVINA E.; BACELO, DANIEL E.; ROJAS, CRISTIAN; ARANDA, JOSÉ F.; DUCHOWICZ, PABLO R.

Conformation-independent quantitative structure-property relationships study on water solubility of pesticides

ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY; Año: 2019 vol. 171 p. 47 - 53

GOODARZI, MOHAMMAD; BACELO, DANIEL E.; FIORESSI, SILVINA E.; DUCHOWICZ, PABLO R.

Replacement Orthogonal Wavelengths Selection as a new method for multivariate calibration in spectroscopy

MICROCHEMICAL JOURNAL; Año: 2019 vol. 145 p. 872 - 882

FIORESSI, SILVINA E.; BACELO, DANIEL E.; DUCHOWICZ, PABLO R.

QSAR study of human epidermal growth factor receptor (EGFR) inhibitors: conformation-independent models

MEDICINAL CHEMISTRY RESEARCH; Lugar: Boston; Año: 2019 vol. 28 p. 2079 - 2087

FIORESSI, SILVINA E.; DUCHOWICZ, PABLO; BACELO, DANIEL E.

DFT Study on the Structures and Stability of BenSnn (n=1 – 5) and Be2nSnn (n=1 – 4) Clusters.

ChemistrySelect; Lugar: Amsterdam; Año: 2018 vol. 3 p. 13017 - 13024

ARANDA, J.F.; BACELO, D.E.; LEGUIZAMÓN APARICIO, M.S.; OCSACHOQUE, M.A.; CASTRO, E.A.; DUCHOWICZ, P.R.

Predicting the bioconcentration factor through a conformation-independent QSPR study

SAR AND QSAR IN ENVIRONMENTAL RESEARCH; Año: 2017 vol. 28 p. 749 - 763

MERCADER, ANDREW G.; BACELO, DANIEL E.; DUCHOWICZ, PABLO R.

Different encoding alternatives for the prediction of halogenated polymers glass transition temperature by quantitative structure–property relationships

INTERNATIONAL JOURNAL OF POLYMER ANALYSIS AND CHARACTERIZATION; Año: 2017 vol. 22 p. 639 - 648

ORTIZ, ERLINDA V.; BENNARDI, DANIEL O.; BACELO, DANIEL E.; FIORESSI, SILVINA E.; DUCHOWICZ, PABLO R.

The conformation-independent QSPR approach for predicting the oxidation rate constant of water micropollutants

ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH; Año: 2017 p. 1 - 10

DUCHOWICZ, PABLO R.; BACELO, DANIEL E.; FIORESSI, SILVINA E.; PALERMO, VALERIA; IBEZIM, NNENNA E.; ROMANELLI, GUSTAVO P.

QSAR studies of indoyl aryl sulfides and sulfones as reverse transcriptase inhibitors

MEDICINAL CHEMISTRY RESEARCH; Año: 2017 vol. 27 p. 420 - 429

PABLO DUCHOWICZ; SILVINA E. FIORESSI; EDUARDO CASTRO; KAROLINA WRÓBEL; NNENNA E. IBEZIM; DANIEL E. BACELO

Conformation-independent QSAR study on human epidermal growth factor receptor-2 (HER2) inhibitors

ChemistrySelect, ChemPubSoc Europe; Lugar: Oxford; Año: 2016

SILVINA E. FIORESSI; DANIEL E. BACELO.

STRUCTURES AND VIBRATIONAL SPECTRA OF NITRO-BENZO[A]PYRENE AND NITROBENZO[ E]PYRENE ISOMERS: A DENSITY FUNCTIONAL STUDY

Journal of Applied Chemical Science International; Lugar: Manchester,; Año: 2016 vol. 5 p. 153 - 163

SILVINA E. FIORESSI; DANIEL E. BACELO.

Structures and energetics of BenGen (n = 1?5) and Be2nGen (n = 1?4) clusters

MOLECULAR PHYSICS; Lugar: Londres; Año: 2016

SILVINA E. FIORESSI; DANIEL E. BACELO; GUILLERMO BOZZOLO; HUGO O. MOSCA; MARIELA DEL GROSSO

Atomistic modeling of Ag, Au, and Pt nanoframes,

COMPUTATIONAL MATERIALS SCIENCE; Lugar: Amsterdam; Año: 2015 vol. 98 p. 142 - 148

SILVINA E. FIORESSI; DANIEL E. BACELO.; WEN-PENG CUI; LAURA SAAVEDRA; PABLO DUCHOWICZ

QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors

SAR AND QSAR IN ENVIRONMENTAL RESEARCH; Lugar: Londres; Año: 2015 vol. 26 p. 499 - 506

PABLO DUCHOWICZ; SILVINA E. FIORESSI; DANIEL E. BACELO; LAURA SAAVEDRA; ALLA TOPOROVA; ANDREY TOPOROV

QSPR studies on refractive indices of structurally heterogeneous polymers.

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS; Lugar: Amsterdam; Año: 2014 vol. 140 p. 86 - 91

PABLO DUCHOWICZ; DANIEL BENNARDI; DANIEL BACELO; EVELYN L. BONIFAZI; CARLA RIOS-LUCI; JOSÉ M. PADRÓN; GERARDO BURTON; ROSANA I. MISICO

QSAR on antiproliferative naphthoquinones based on a conformation-independent approach

EUROPEAN JOURNAL OF MEDICAL CHEMISTRY; Lugar: Paris; Año: 2014 vol. 77 p. 176 - 184

SILVINA E. FIORESSI; R. C. BINNING , JR.; DANIEL E. BACELO.

Structures and energetics of BenCn (n = 1?5) and Be2nCn (n = 1?4) clusters

CHEMICAL PHYSICS; Lugar: Amsterdam; Año: 2014 vol. 443 p. 76 - 86

SILVINA E. FIORESSI; DANIEL E. BACELO.; R. C. BINNING , JR.

A DFT study of dodecahedral beryllium silicide cage clusters

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2012 vol. 537 p. 75 - 79

DANIEL E. BACELO; R. C. BINNING , JR.

Modeling the diiron(II) ferroxidase complex in human H ferritin

CHEMICAL PHYSICS LETTERS; Lugar: Amsterdam; Año: 2011 vol. 507 p. 174 - 177

R. C. BINNING, JR. ; DANIEL E. BACELO.

Computational modeling of the dizinc-ferroxidase complex of human H ferritin: direct comparison of the density functional theory calculated and experimental structures

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY; Año: 2009 vol. 14 p. 1199 - 1298

R. C. BINNING, JR; DANIEL E. BACELO.

A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2009 vol. 109 p. 3533 - 3540

DANIEL E. BACELO.; R. C. BINNING, JR

A DFT Comparison of Fe2+ Hydration in the Binding Sites of the Ferroxidase Center of Bullfrog M Ferritin

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2009 vol. 113 p. 1189 - 1198

BINNING, R. C.; BACELO, D. E

A Comparison of the Effect of DFT Spin Density Representation on Geometries of Three Diiron (III) Model Compounds

JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2008 p. 716 - 723

SILVINA E. FIORESSI; R. C. BINNING, JR.; DANIEL E. BACELO

Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene

CHEMICAL PHYSICS LETTERS; Año: 2008 vol. 454 p. 269 - 273

DANIEL E. BACELO; R. C. BINNING, JR.

Computational Study of Iron (II) and -(III) Complexes with Sample Model Human H Ferritin Ferroxidase Center

INORGANIC CHEMISTRY; Año: 2006 vol. 45 p. 10263 - 10269

GRACIELA PINTO VITORINO; GUSTAVO D. BARRERA; MARIA ROSA MAZZIERI; R.C. BINNING, JR.; DANIEL E. BACELO

A DFT study of hydration in neutral and zwitterionic norfloxacin

CHEMICAL PHYSICS LETTERS; Año: 2006 vol. 432 p. 538 - 544

SEBASTIAN FERNANDEZ-ALBERTI; DANIEL E. BACELO; R. C. BINNING JR.; JULIAN ECHAVE; M. CHERGUI; J. LOPEZ-GARRIGAK

Sulfide-Binding Hemoglobins: Effects of Mutations on Active-Site Flexibility

BIOPHYSICAL JOURNAL; Año: 2006 vol. 91 p. 1698 - 1709

WALLESKA DE JESUS-BONILLA; ANTHONY CRUZ; ARIEL LEWIS; JOSE CERDA; DANIEL E. BACELO; CARMEN L. CADILLA; JUAN LO´ PEZ-GARRIGA

Hydrogen-bonding conformations of tyrosine B10 tailor the hemeprotein reactivity of ferryl species

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY; Año: 2006 vol. 11 p. 334 - 342

KENNETH ELKNER; R. C. BINNING, JR.; DANIEL E. BACELO

Structures and G3X Energies of C3H3N+ Intermediates.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2006 vol. 106 p. 3043 - 3047

DANIEL E. BACELO; R. C. BINNING, JR.

Theoretical Modeling of the Peroxide Stretch in H2O2, F2O2, and Fe2O4

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY; Año: 2005 vol. 105 p. 740 - 749

BINNING, R. C; BACELO, D. E.

Structure and Energetics of BenSin and Be2nSin (n=1-4) Clusters

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2005 vol. 109 p. 754 - 758