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PUBLICACIONES CIENTIFICAS
Listado de publicaciones recientes - Estudio Teórico de Sistemas Químicos, Físicos y Biológicos

"QSAR modeling for anti-human African trypanosomiasis activity of substituted 2-Phenylimidazopyridines"
Masand, V.H., El-Sayed, N.N.E., Mahajan, D.T., Mercader, A.G., Alafeefy, A.M., Shibi, I.G.
Journal of Molecular Structure, Volume 1130, 15 February 2017, Pages 711-718


"On two different kinds of resonances in one-dimensional quantum-mechanical models"
Fernández, F.M., Garcia, J.
Journal of Mathematical Chemistry, Volume 55, Issue 2, 1 February 2017, Pages 623-631


Comment on: “Ground state energies from converging and diverging power series expansions”, Ann. Phys. 373 (2016) 456–469"
Amore, P., Fernández, F.M.
Annals of Physics, Volume 376, 1 January 2017, Pages 499-504


"The Kronecker product and some of its physical applications"
Fernández, F.M.
European Journal of Physics, Volume 37, Issue 6, 7 September 2016, Article number 065403


"Conformation-independent QSPR approach for the soil sorption coefficient of heterogeneous compounds"
Aranda, J.F., Garro Martinez, J.C., Castro, E.A., Duchowicz, P.R.
International Journal of Molecular Sciences, Volume 17, Issue 8, 3 August 2016, Article number 1247. Open Access


"Weakly bound states in heterogeneous waveguides"
Amore, P., Fernández, F.M., Hofmann, C.P.
European Physical Journal B, Volume 89, Issue 7, 1 July 2016, Article number 163


"Application of quantitative structure-property relationship analysis to estimate the vapor pressure of pesticides"

Goodarzi, M., dos Santos Coelho, L., Honarparvar, B., Ortiz, E.V., Duchowicz, P.R.
Ecotoxicology and Environmental Safety, Volume 128, June 01, 2016, Pages 52-60


"Symmetric quadratic Hamiltonians with pseudo-Hermitian matrix representation"
Fernández, F.M.
Annals of Physics, Volume 369, June 01, 2016, Pages 168-176


"Unitary transformations of a family of two-dimensional anharmonic oscillators"
Fernández, F.M., Garcia, J.
Journal of Mathematical Chemistry, Volume 54, Issue 6, 1 June 2016, Pages 1321-1326


"High order eigenvalues for the Helmholtz equation in complicated non-tensor domains through Richardson extrapolation of second order finite differences"
Amore, P., Boyd, J.P., Fernández, F.M., Rösler, B.
Journal of Computational Physics, Volume 312, May 01, 2016, Pages 252-271


"On the numerical solution of the one-dimensional Schrödinger equation"
Fernández, F.M.
European Journal of Physics, Volume 37, Issue 3, 8 April 2016, Article number 035402  


"Non-Hermitian Hamiltonians and Similarity Transformations"
Fernández, F.M.
International Journal of Theoretical Physics, Volume 55, Issue 2, 1 February 2016, Pages 843-850


"On the algebraic structure of central molecular chirality"
Fernández, F.M.
Journal of Mathematical Chemistry, Volume 54, Issue 2, 1 February 2016, Pages 552-558


"Enhanced replacement method integration with genetic algorithms populations in QSAR and QSPR theories"
Mercader, A.G., Duchowicz, P.R.
Chemometrics and Intelligent Laboratory Systems, Volume 149, December 15, 2015, Pages 117-122


"Quantitative Structure-Antifungal Activity Relationships for cinnamate derivatives"
Saavedra, L.M., Ruiz, D., Romanelli, G.P., Duchowicz, P.R.
Ecotoxicology and Environmental Safety, Volume 122, December 01, 2015, Pages 521-527


"Three PT-symmetric Hamiltonians with completely different spectra"
Fernández, F.M., Garcia, J.
Annals of Physics, Volume 363, December 01, 2015, Pages 496-502


"Quantitative structure-property relationship analysis for the retention index of fragrance-like compounds on a polar stationary phase"
Rojas, C., Duchowicz, P.R., Tripaldi, P., Pis Diez, R.
Journal of Chromatography A, Volume 1422, 27 November 2015, Pages 277-288


"Structural chemistry and the transcendental numbers f, e and p"
Bucknum, M.J., Castro, E.A.
Journal of Mathematical Chemistry, Volume 53, Issue 10, 12 August 2015, Pages 2120-2122


"Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study"
Dimic, D., Mercader, A.G., Castro, E.A.
Chemometrics and Intelligent Laboratory Systems, Volume 146, August 05, 2015, Pages 378-384


"Is there a relationship between sweet taste and seizures? Anticonvulsant and proconvulsant effects of non-nutritive sweeteners"
Di Ianni, M.E., Enrique, A.V., Del Valle, M.E., Aldana, B., Rosella, M.A., Rocha, L., Castro, E.A., Bruno-Blanch, L.E., Talevi, A.
Combinatorial Chemistry and High Throughput Screening, Volume 18, Issue 4, 2015, Pages 335-345


"QSPR study on refractive indices of solvents commonly used in polymer chemistry using flexible molecular descriptors"
Fioressi, S.E., Bacelo, D.E., Cui, W.P., Saavedra, L.M., Duchowicz, P.R.
SAR and QSAR in Environmental Research, Volume 26, Issue 6, 3 June 2015, Pages 499-506


"QSPR studies on refractive indices of structurally heterogeneous polymers"
Duchowicz, P.R., Fioressi, S.E., Bacelo, D.E., Saavedra, L.M., Toropova, A.P., Toropov, A.A.
Chemometrics and Intelligent Laboratory Systems, Volume 140, January 05, 2015, Pages 86-91


"Non-Hermitian oscillators with symmetry".
P. Amore, F.M. Fernández y J. Garcia.
Ann. Phys. 353, 238-251 (2015).


"Electronic densities in systems with fractionally charged nuclei: a symmetry breaking study".
F.M. Fernández, D.R. Alcoba, O.B. Oña, A. Torre y L. Lain.
J. Math. Chem. 53, 236-249 (2015).


"Perturbation theory by the moment method and point-group symmetry".
F.M. Fernández.
J. Math. Chem. 53, 998-1009 (2015).


"Group theoretical analysis of a quantum-mechanical three-dimensional quartic anharmonic oscillator".
F.M. Fernández.
Ann. Phys. 356, 149-157 (2015).


"Small-energy series for one-dimensional quantum-mechanical models with non-symmetric potentials".
P. Amore y F.M. Fernández.
J. Math. Chem. 53, 1351-1362 (2015).


Comment on: "PT-/non-PT-symmetric and non-Hermitian Hellmann potential: approximate bound and scattering states with any l-values".
P. Amore y F.M. Fernández.
Phys. Scr. 90,  087001 (3pp) (2015).


Comment on "Stark effect in neutral hydrogen by direct integration of the Hamiltonian in parabolic coordinates".
F.M. Fernández y J. Garcia.
Phys. Rev. A 91, 066501 (2015).


"A simple way of approximating the canonical partition functions in statistical mechanics".
F.M. Fernández.
Eur. J. Phys. 36, 055026 (2015).


"About the Crossing of the Energy Levels of a Parameter-Dependent Quantum-Mechanical Hamiltonian".
F.M. Fernández.
J. Math. Chem. 53(5), 1649-1650 (2015).


"On the symmetry of three identical interacting particles in a one-dimensional box".
P. Amore y F.M. Fernández.
Ann. Phys. 362, 118-129 (2015).


"Algebraic treatment of PT-symmetric coupled oscillators".
F.M. Fernández.
Int. J. Theor. Phys. 54, 3871-3876 (2015).


"Three PT-symmetric Hamiltonians with completely different spectra".
F.M. Fernández y J. Garcia.
Ann. Phys. 363, 496-502 (2015).


"Toward (car)borane-based molecular magnets".
J.M. Oliva, D.R. Alcoba, O.B. Oña, A. Torre, L. Lain y J. Michl.
Theor. Chem. Acc. 139, 9 (2015).


"Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology".
O.B. Oña, J.J. Torres-Vega, A. Torre, L. Lain, D.R. Alcoba, A. Vásquez-Espinal, y W.Tiznado.
Theor. Chem. Acc. 134, 28 (2015).


"A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach".
L. Lain , A. Torre, D.R. Alcoba, O.B. Oña, Gustavo y E. Massaccesi.
Theor. Chem. Acc. 134, 85 (2015).


"Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study".
D. Dimić, A.G. Mercader y E.A. Castro.
Chemometrics and Intelligent Laboratory Systems 146, 378-384 (2015).


"Enhanced replacement method integration with genetic algorithms populations in QSAR and QSPR theories".
A.G. Mercader y P.R. Duchowicz.
Chemometrics and Intelligent Laboratory Systems 149, 117 - 122 (2015).


"QSPR Analysis for the Gas-Phase Retention Index of Flavors and Fragrances. Part 1". OV-101 Column".
C. Rojas, P.R. Duchowicz, P. Tripaldi y R. Pis Diez.
Chemom. Intel. Lab. Syst. 140, 126-132 (2015).


"The Monte Carlo Method Based on Eclectic Data as an Efficient Tool for Predictions of Endpoints for Nanomaterials - Two Examples of Application".
A.A. Toropov, A.P. Toropova, A.M. Veselinović, J.B. Veselinović, K. Nesmerak, I. Raska Jr., P. R. Duchowicz, E.A. Castro, V.O. Kudyshkin, D. Leszczynska y J. Leszczynski.
Combin. Chem High Through Screen. 18, 376-386 (2015).


"QSPR Studies on Refractive Indices of Solvents commonly used in Polymers´s chemistry".
S.E. Fioressi, D.E. Bacelo, L.M. Saavedra y P.R. Duchowicz.
SAR&QSAR Environ. Res. 26, 499-506 (2015).


"Quantitative Structure-Antifungal Activity Relationships for Cinnamate Derivatives".
L.M. Saavedra, D. Ruiz, G.P. Romanelli y P.R. Duchowicz.
Ecotox. Environ. Safe. 122, 521-527 (2015).


"Quantitative structure-property relationship analysis for the retention index of fragrance-like compounds on a polar stationary phase".
C. Rojas, P.R. Duchowicz, P. Tripaldi y R. Pis Diez.
J. Chromat. A 1422, 277-288 (2015).


"Systematic comparison of the performance of different 2D and 3D ligand-based virtual screening methodologies to discover anticonvulsant drugs".
M.E. Di Ianni, M.E. Gantner, M.E. Ruiz, E.A. Castro, L.E. Bruno-Blanch y A. Talevi.
Combinatorial Chemistry and High Throughput Screening 18(4), 387-398 (2015).


"QSAR on antiproliferative naphthoquinones bases on a conformation-independent approach".
P.R Duchowicz, D. O Bennardi, D.E. Bacelo, E.L. Bonifazi, C. Rios-Luci,J.M. Padrón, G. Burton y R.I Misico.
European Journal of Medicinal Chemistry 77, 176-184 (2014).


"QSAR models for thiophene and imidazopyridine derivatives inhibitors of the polo-like kinase I".
N.C Comelli, P.R Duchowicz y E.A. Castro.
European Journal of Pharmaceutical Sciences 62, 171-179 (2014).


"Lacosamide derivates whit anticonvulsant activity as carbonic anhydrase inhibitors. Molecular modeling, docking and QSAR analysis".
J.C Garro Martinez, E.G. Vega-Hissi, M..F Andrada, P.R Duchowicz, F. Torres y M.R Estrada.
Current Computer-Aided Drug Desing 10(2), 160-167 (2014).


"QSAR Analysis on tacrine inhibitors of acetylcholinesterase".
K.Y Wong, A.G. Mercader, L.M Saavedra, B Honorparvar, G.P Romanelli y P.R Duchowicz.
Journal of Biomedical Science 21, 84-91 (2014).


"UV-Vis spectroscopic study and DFT calculation on the solvent effect of trimethoprim in neat solvents and aqueous mixtures".
M.C Almandoz, M.I Sancho, P.R Duchowicz y S.E Blanco.
Spectrochimica Acta-Part A: Molecular and Biomolecular Spectroscopy 129, 52-60 (2014).


"Perturbation Theory for Confined Systems".
F.M. Fernández.
J. Math. Chem. 52, 174-177  (2014).


"Non-hermitian Hamiltonians with unitary and antiunitary symmetries".
F.M. Fernández y  J. Garcia.
Ann. Phys. Ann. Phys. 342,  195-204 (2014).


"On the homotopy perturbation method for Boussinesq-like equations".
M. Fernández.
Appl. Math. Comput. 230, 208-210 (2014).


"PT-symmetric strings".
P. Amore, F.M. Fernández, J. Garcia y G. Gutiérrez.
Ann. Phys. 343, 61-71 (2014).


"Accurate Calculation of the Solutions to the Thomas-Fermi Equations".
P. Amore, J. P. Boyd y F.M. Fernández.
Appl. Math.Comp. 232,  929-943 (2014).    


"PT-symmetry broken by point-group symmetry".
F.M. Fernández y J. Garcia.
J. Math. Phys. 55,  042107 (2014).


"On the Real Matrix Representation of PT-Symmetric Operators".

F.M. Fernández.
Acta Polytechnica 54, 113-115 (2014).


"Eigenvalues and eigenfunctions of the anharmonic oscillator".
F.M. Fernández y J. Garcia.
Cent. Eur. J. Phys. 12,  499-502 (2014).      


"The Hellmann-Feynman theorem for statistical averages".
F.M. Fernández.
J. Math. Chem. 52,  2128-2132 (2014).


"Rayleigh-Ritz variational method with suitable asymptotic behavior".
F.M. Fernández y J. Garcia.
Cent. Eur. J. Phys. 12,  554-558 (2014).      


Comment on "Freeman Dyson was right about analyticity and perturbation series".
F.M. Fernández.
Phys. Scr. 89,  097002- 6 (2014).


"Critical parameters for non-hermitian Hamiltonians".
F.M. Fernández y J. Garcia.
Appl. Math. Comput. 247,  141-151 (2014).


"Is space-time symmetry a suitable generalization of parity-time symmetry?".
P. Amore, F.M. Fernández y J. Garcia.
Ann. Phys. 350,  533-548 (2014).


"On the Crossing of the Energy Levels of a Parameter-Dependent Quantum-Mechanical Hamiltonian".
F.M. Fernández.
J. Math. Chem. 52, 2322 (2014).


"Bound states of a charged particle in the field of an electric quadrupole in two dimensions".
F.M. Fernández.
Journal of Mathematical Chemistry 52(6), 1576-1580 (2014).


"Lacosamide derivatives with anticonvulsant activity as carbonic anhydrase inhibitors. Molecular modeling, docking and QSAR analysis".
J.C.G. Martinez, E.G. Vega-Hissi, M.F. Andrada, P.R. Duchowicz,  F. Torrens y M.R. Estrada.
Current Computer-Aided Drug Design 10(2), 160-167 (2014).


"Parity-time symmetry broken by point-group symmetry".
F.M. Fernández y J. Garcia .
Journal of Mathematical Physics 55, 042107 (2014).


"Conformation-independent QSAR on c-Src tyrosine kinase inhibitors".
N.C. Comelli, E.V. Ortiz, M. Kolacz, A.P. Toropova, A.A. Toropov, P.R Duchowicz y E.A. Castro.
Chemometrics and intelligent laboratory systems 134, 47-52 (2014).


"Amino acid profiles and quantitative structure-property relationship models as markers for Merlot and Torrontés wines".
P.R. Duchowicz, M.A.  Giraudo, E.A.  Castro y A.B. Pomilio.
Food Chemistry 140 (1-2), 210-216 (2013).


"Local approximation to the critical parameters of quantum wells".
F.M. Fernández y J.  Garcia.
Applied Mathematics and Computation 220, 580-592 (2013).


"On the eigenvalues of some non-Hermitian oscillators".
F.M. Fernández y J. Garcia.
Journal of Physics A: Mathematical and Theoretical 46 (19), art. no. 195301 (2013).


"Accurate calculation of the eigenvalues of a new simple class of superpotentials in SUSY quantum mechanics".
F.M. Fernández
Central European Journal of Physics 11 (4), 470-473 (2013).


Comment on "Numerical estimates of the spectrum for anharmonic PT symmetric potentials".
P. Amore y F.M.  Fernández.
Physica Scripta 87 (4), art. no. 047001 (2013).


"Mathematical analysis of recent analytical approximations to the collapse of an empty spherical bubble".
P. Amore y F.M.  Fernández.
Journal of Chemical Physics 138 (8),  art. no. 084511 (2013).


"Solution to the equations of the moment expansions".
P. Amore y F.M.  Fernández.
Central European Journal of Physics 11 (2),  195-205 (2013).


"Local approximation to the critical parameters of quantum wells".
F.M. Fernández y J.  Garcia.
Applied Mathematics and Computation 220,  580-592 (2013).


Comment on "A simple analytical expression for bound state energies for an attractive Gaussian confining potential".
F.M. Fernández y J. Garcia.
Physica Scripta 87 (2),  art. no. 027001 (2013).


"Prony's method and the connected-moments expansion".
F.M. Fernández.
Physica Scripta 87 (2), art. no. 025006 (2013).


"Particle correlation from uncorrelated non Born-Oppenheimer SCF wavefunctions".
P. Amore y F.M. Fernández.
Journal of Mathematical Chemistry 51 (3), 1023-1035 (2013).


"The Importance of the QSAR-QSPR Methodology to the Theoretical Study of Pesticides".
P. R. Duchowicz y E. A.Castro.
International Journal of Chemical Modeling 5, 35-50 (2013).