D. E. Bacelo

发表

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

Daniel E. Bacelo, P. Duchowicz, M. Goodarzi, 2019, Microchemical Journal.

Comparison of density functional and MP2 geometry optimizations of Na(H2O)n (n = 1–3) clusters

Daniel E. Bacelo, Y. Ishikawa, D. E. Bacelo, 1998 .

AB INITIO MONTE CARLO SIMULATED ANNEALING STUDY OF HCL(H2O)N (N = 3, 4) CLUSTERS

R. C. Binning, Daniel E. Bacelo, Y. Ishikawa, 1999 .

A DFT study of hydration in neutral and zwitterionic norfloxacin

R. C. Binning, D. E. Bacelo, Graciela Pinto Vitorino, 2006 .

Theoretical study of microscopic solvation of HCl in ammonia: HCl(NH3)n,n=1–4

D. E. Bacelo, S. Fioressi, 2003 .

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

Daniel E. Bacelo, P. Duchowicz, D. E. Bacelo, 2020 .

Conformation‐Independent QSAR Study on Human Epidermal Growth Factor Receptor‐2 (HER2) Inhibitors

Daniel E. Bacelo, E. Castro, P. Duchowicz, 2017 .

Predicting the bioconcentration factor through a conformation-independent QSPR study

Daniel E. Bacelo, E. Castro, M. Ocsachoque, 2017, SAR and QSAR in environmental research.

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

P. Duchowicz, L. Saavedra, D. E. Bacelo, 2015, SAR and QSAR in environmental research.

QSAR on antiproliferative naphthoquinones based on a conformation-independent approach.

Daniel E. Bacelo, R. Misico, G. Burton, 2014, European journal of medicinal chemistry.

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

R. C. Binning, Daniel E. Bacelo, D. E. Bacelo, 2009, JBIC Journal of Biological Inorganic Chemistry.

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

R. C. Binning, D. E. Bacelo, 2009 .

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

Daniel E. Bacelo, P. Duchowicz, E. V. Ortiz, 2017, Environmental Science and Pollution Research.

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

Daniel E. Bacelo, P. Duchowicz, A. G. Mercader, 2017 .

A DFT study of dodecahedral beryllium silicide cage clusters

R. C. Binning, D. E. Bacelo, S. Fioressi, 2012 .

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

Daniel E. Bacelo, P. Duchowicz, D. E. Bacelo, 2019, Medicinal Chemistry Research.

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

P. Duchowicz, D. E. Bacelo, S. Fioressi, 2019, Ecotoxicology and environmental safety.

The Au(I)Au(I) interaction: Hartree-Fock and Møller-Plesset second-order perturbation theory calculations on [Se5Au2]2− and [Se6Au2]2− complexes

Y. Ishikawa, D. E. Bacelo, S. D. Huang, 1997 .

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

R. C. Binning, D. E. Bacelo, S. Fioressi, 2014, CP 2014.

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

Pablo R. Duchowicz, Daniel E. Bacelo, Valeria Palermo, 2018, Medicinal Chemistry Research.

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

R. C. Binning, Daniel E. Bacelo, D. E. Bacelo, 2011 .

QSPR studies on refractive indices of structurally heterogeneous polymers

Andrey A. Toropov, Alla P. Toropova, Pablo R. Duchowicz, 2015 .

Atomistic modeling of Ag, Au, and Pt nanoframes

Daniel E. Bacelo, D. E. Bacelo, S. Fioressi, 2015 .

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

Daniel E. Bacelo, C. Cadilla, D. E. Bacelo, 2006, JBIC Journal of Biological Inorganic Chemistry.

QSPR/QSAR analyses by means of the CORAL software: Results, challenges, perspectives

Jerzy Leszczynski, Andrey A. Toropov, Alla P. Toropova, 2015 .

Sulfide-binding hemoglobins: Effects of mutations on active-site flexibility.

R. C. Binning, Daniel E. Bacelo, M. Chergui, 2006, Biophysical journal.

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

Daniel E. Bacelo, P. Duchowicz, D. E. Bacelo, 2018, ChemistrySelect.

Structures and G3X energies of C3H3N+ intermediates

R. C. Binning, K. Elkner, D. E. Bacelo, 2006 .

QSAR Predictions on Antichagas Fenarimols

Daniel E. Bacelo, P. Duchowicz, D. E. Bacelo, 2021, Results in Chemistry.

Alternative QSAR Study for Unsymmetrical Aromatic Disulfide Anti-SARS Inhibitors

Daniel E. Bacelo, P. Duchowicz, D. E. Bacelo, 2021 .

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

Daniel E. Bacelo, P. Duchowicz, D. E. Bacelo, 2020 .

High‐spin versus broken symmetry—Effect of DFT spin density representation on the geometries of three diiron (III) model compounds

R. C. Binning, Daniel E. Bacelo, D. E. Bacelo, 2008, J. Comput. Chem..

Theoretical modeling of the peroxide stretch in H2O2, F2O2, and Fe2O4

R. C. Binning, D. E. Bacelo, 2005 .

Theoretical study of microscopic solvation of LiCl in water clusters: LiCl(H2O)n (n=1–4)

Y. Ishikawa, D. E. Bacelo, 2000 .

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

P. Duchowicz, D. E. Bacelo, Laura M Saavedra, 2015, SAR and QSAR in environmental research (Print).