Química y Física Teórica

ESTUDIO, DESARROLLO, APLICACION Y CORRELACION TEORICO-EXPERIMENTAL DE METODOS Y MODELOS QUIMICO-TEORICO Y FISICOMATEMATICOS DE INTERES FISICOQUIMICO.

  El propósito de este proyecto es realizar estudios básicos, que incluyen la teoría QSAR/QSPR, estructura electrónica-molecular, reactividad química, química supramolecular, espectroscopía, equilibrios tautoméricos ceto-enol, propiedades termodinámicas.

  Las metodologías empleadas son las propias para esta clase de estudios, o sea métodos semiempíricos, mecánica molecular, procedimientos ab-initio, métodos post-Hartree-Fock, dinámica molecular, análisis estadísticos.

Integrantes del grupo

Coordinador

Dr. Eduardo A. Castro

Colaboradores

Marcelo Fernández, Michael Bucknum
O. Rodriguez, Pablo R. Duchowicz
Damián Marino, Nieves Comelli

Principales publicaciones referidas al proyecto
(2007 - 2011)

* “Quantitative structure-property relationship analyses of aminograms in food: Hard cheeses.”
P.R. Duchowicz, M.A. Giraudo, E.A. Castro y A.B. Pomilio
Chemometrics and Intelligent Laboratory Systems, 107 (2), 384-390 (2011).

* “QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents.”
L.M.A. Mullen, P.R. Duchowicz y E.A. Castro
Chemometrics and Intelligent Laboratory Systems, 107 (2), 269-275 (2011).

* “Development of a highly specific ensemble of topological models for early identification of P-glycoprotein substrates.”
M. Di Ianni, A. Talevi, E.A. Castro y L.E. Bruno-Blanch
Journal of Chemometrics, 25 (6), 313-322 (2011).

* “Study of the structural and electronic properties of valproic acid and new derivatives used as anticonvulsant agents.”
N.C. Comelli, R.M. Lobayan, E.A. Castro y A.H. Jubert
Journal of Physical Chemistry A, 115 (9), 1686-1700 (2011).

* “Prediction of drug intestinal absorption by new linear and non-linear QSPR.”
A. Talevi, M. Goodarzi, E.V.Ortiz, P.R. Duchowicz, C.L. Bellera, G. Pesce, E.A. Castro y L.E. Bruno-Blanch
European Journal of Medicinal Chemistry, 46 (1), 218-228 (2011).

* “ICT training of maestros of primary schools located in Barrios Carenciados in Argentina. A twofold challenge: How they can master new ICT technologies and transform the way they teach.”
C.O. Rodriguez
Communications in Computer and Information Science, 174  CCIS (PART 2), 539-543 (2011).

* “Quantum Gaussian wells and barriers.”
F.M. Fernández
American Journal of Physics, 79 (7), 752-754 (2011).

* “Comment on 'A solution of the bosonic and algebraic Hamiltonians by using an AIM'.”
F.M. Fernández
Journal of Physics A: Mathematical and Theoretical, 44 (22), art. no. 228001 (2011).

* “Inclusion complex of 2-chlorobenzophenone with cyclomaltoheptaose (β-cyclodextrin): temperature, solvent effects and molecular modeling.”
M.L. Sancho, E. Gasull, S.E. Blanco y E.A. Castro
Carbohydrate Research, 346 (13), 1978-1984 (2011).

* “Topological properties of some PhSeX compounds.”
N.B. Okulik, A.H. Jubert y E.A. Castro
Journal of Molecular Modeling, 1-8 (2011).

* “Wronskian method for bound states.”
F.M. Fernández
European Journal of Physics, 32 (3), 723-732 (2011).

* “Comment on 'Calculation of eigenfunctions in a double-well oscillator'.”
F.M. Fernández
Physica Scripta, 83 (4), 047001 (2011).

* “Comment on 'Coupled anharmonic oscillators: The Raileigh-Ritz approach versus the collocation approach'.”
P. Amore, F.M. Fernández y M. Rodriguez
Physica Scripta, 83  (4), 047003 (2011).

* “Rational approximation to the Thomas-Fermi equations.”
F.M. Fernández
Applied Mathematics and Computation, 217 (13), 6433-6436 (2011).

* “A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases.”
J. García, P.R. Duchowicz, M.F. Rozas, J.A. Caram, M.V. Mirífico, F.M. Fernández y E.A. Castro
Journal of Molecular Graphics and Modelling, 31 , 10-19 (2011).

* “Solvent effect of oxygen in the thermolisys decomposition of the acetone diperoxide.”
M.I. Profeta, J.R. Romero, L.A.C. Leiva, N.L. Jorge, M.E. Gomez Vara y E.A. Castro
International Journal of Chemoinformatics and Chemical Engineering, 1 , 96-102 (2011).

* “Advances in the replacement and enhanced replacement method in QSAR and QSPR theories.”
A.G. Mercader, P.R. Duchowicz, F.M. Fernández y E.A. Castro
Journal of Chemical Information and Modeling, 51 (7), 1575-1581 (2011).

* “Comment on 'The noncommutative quadratic Stark effect for the H-atom' and 'The noncommutative quadrupole field effect for the H-atom'8217 .”
F.M. Fernández
Journal of Physics A: Mathematical and Theoretical , 44 (50), art. no. 508001 (2011).

* “Further analysis of the connected moments expansion.”
P. Amore, F.M. Fernández y M. Rodriguez
Journal of Physics A: Mathematical and Theoretical , 44 (50), art. no. 505302 (2011).

* “Spectroscopic study of solvent effects on the electronic absorption spectra of flavone and 7-hydroxyflavone in neat and binary solvent mixtures.”
M.I. Sancho, M.C. Almandoz, S.E. Blanco y E.A. Castro
International Journal of Molecular Sciences, 12 (12), 8895-8912 (2011).

* “Comment on 'Non-relativistic treatment of diatomic molecules interacting with generalized Kratzer potential in hyperspherical coordinates'.”
F.M. Fernández
Journal of Physics A: Mathematical and Theoretical, 44  (34), art. no. 348001 (2011).

* “Wronskian method for one-dimensional quantum scattering.”
F.M. Fernández
American Journal of Physics, 79 (8), 877-881 (2011).

* “Relaxation dynamics of tryptophan in water: A UV fluorescence up-conversion and molecular dynamics study.”
O. Bräm, A.A. Oskouei, A. Tortschanoff, F. Van Mourik, M. Madrid, J. Echave, A. Cannizzo y M. Chergui
Journal of Physical Chemistry A, 114 (34), 9034-9042 (2010).

* “QSPR analyses for aminograms in food: Citrus juices and concentrates.”
A.B. Pomilio, M.A. Giraudo, P.R. Duchowicz y E.A. Castro
Food Chemistry, 123 (3), 917-927 (2010).

* “Adsorption isotherms of substituted benzophenones on a reverse phase liquid chromatografy systems. effect of the mobile phase composition.”
M.I. Sancho, S.E. Blanco y E.A. Castro
Journal of Chemical & Engineering Data, 55, 4768-4774 (2010).

* “On a perturbation treatment of a model for MHD viscous flow.”
F.M. Fernández
Applied Mathematics and Computation, 217 (6), 2307-2310 (2010).

* “Linear and non-linear relationships mapping the Henry's law parameters of organic pesticides.”
M. Goodarzi, E.V. Ortiz, L.D.S. Coelho y P.R. Duchowicz
Atmospheric Environment, 44 (26), 3179-3186 (2010).

* “Trigohexagonite.”
M.J. Bucknum, B. Wen y E.A. Castro
Journal of Mathematical Chemistry, 48 (3), 816-826 (2010).

* “On the small-amplitude approximation to the differential equation over x” +(1 + x'²) x = 0.”
F.M. Fernández
Applied Mathematics and Computation, 216 (10), 3111-3113 (2010).

* “Anti-T. cruzi activities and QSAR studies of 3-arylquinoxaline-2- carbonitrile di-N-oxides.”
E. Vicente, P.R. Duchowicz, D. Benítez, E.A. Castro, H. Cerecetto, M. González y A. Monge
Bioorganic and Medicinal Chemistry Letters, 20 (16), 4831-4835 (2010).

* “Exploring 3-arylquinoxaline-2-carbonitrile 1,4-di-N-oxides activities against neglected diseases with QSAR.”
E. Vicente, P.R. Duchowicz, E.D.V. Ortiz, A. Monge y E.A. Castro
Chemical Biology and Drug Design, 76 (1), 59-69 (2010).

* “Optimal partition of datasets of QSPR studies: A sampling problem.”
A. Talevi, C.L. Bellera, E.A. Castro y L.E. Bruno-Blanch
Match, 63 (3), 585-599 (2010).

* “Sustainable synthesis of flavonoid derivatives, QSAR study and insecticidal activity against the fall armyworm, spodoptera frugiperda (Lep.: Noctuidae).”
G.P. Romanelli, E.G. Virla, P.R. Duchowicz, A.L. Gaddi, D.M. Ruiz, D.O. Bennardi, E. Del Valle Ortiz y J.C. Autino
Journal of Agricultural and Food Chemistry, 58 (10), 6290-6295 (2010).

* “Amino acid profiles and quantitative structure-property relationships for malts and beers.”
A.B. Pomilio, P.R. Duchowicz, M.A. Giraudo y E.A. Castro
Food Research International, 43 (4), 965-971 (2010).

* “A perturbative view of protein structural variation.”
J. Echave y F.M. Fernández
Proteins: Structure, Function and Bioformatics, 78 (1), 173-180 (2010).

* “Variational collocation for systems of coupled anharmonic oscillators.”
P. Amore y F.M. Fernández
Physica Scripta, 81 (4), 045011 (2010).

* “Predictive QSPR study of the dissociation constants of diverse pharmaceutical compounds.”
A.G. Mercader, M. Goodarzi, P.R. Duchowicz, F.M. Fernández y E.A. Castro
Chemical Biology and Drug Design 76, (5), 433-440 (2010).

* “Prediction of the Hildebrand parameter of various solvents using linear and nonlinear approaches.”
M. Goodarzi, P.R. Duchowicz, M.P. Freitas y F.M. Fernández
Fluid Phase Equilibria, 293 (2), 130-136 (2010).

* “Collocation method for fractional quantum mechanics.”
P. Amore, F.M. Fernández, C.P. Hofmann y R.A. Sáenz
Journal of Mathematical Physics, 51 (12), 122101 (2010).

* “pKa modeling and prediction of a series of pH indicators through genetic algorithm-least square support vector regression.”
M. Goodarzi, M.P. Freitas, C.H. Wu y P.R. Duchowicz
Chemometrics and Intelligent Laboratory Systems, 101 (2), 102-109 (2010).

* “Theoretical characterization of some amides and esters derivatives of valproic acid.”
N.C. Comelli, P. Fuentealba, E.A. Castro y A.H. Jubert
Journal of Molecular Modeling, 16 (2), 343-359 (2010).

* “The confined hydrogen atom with a moving nucleus.”
F.M. Fernández
European Journal of Physics, 31 (2), 285-290 (2010).

* “Variational treatment of the confined hydrogen atom with a moving nucleus.”
F.M. Fernández
European Journal of Physics, 31 (3), 611-616 (2010).

* “One-dimensional oscillator in a box.”
P. Amore y F.M. Fernández
European Journal of Physics , 31 (1), 69-77 (2010).

* “On nonadiabatic SCF calculations of molecular properties.”
F.M. Fernández
Journal of Physics B, 43, 025101 (2010).

* “On Two New Applications of Homotopy Analysis Method and Homotopy Perturbation Method.”
F.M. Fernández
Physics Scripta, 84, 037002 (2010).

* “On the Energies of a Bounded Coulomb Potential.”
F.M. Fernández
Physics Scripta, 81, 035010 (2010).

* “Simple One-Dimensional Quantum-Mechanical Model for a Particle Attached to a Surface.”
F.M. Fernández
European Journal of Physics, 31, 961-967 (2010).

* “Two-particle Harmonic Oscillator in a One-dimensional Box.”
P. Amore y F.M. Fernández
Acta Polytechnica, 50, 17-24 (2010).

* “Replacement method and enhanced replacement method versus the genetic algorithm approach for the selection of molecular descriptors in QSPR/QSAR theories.”
A.G. Mercader, P.R. Duchowicz, F.M. Fernández y E.A. Castro
Journal of Chemical Information and Modeling, 50 (9), 1542-1548 (2010).

* “Experimental and Theoretical Standard Enthalpy of Formation of 3,6-Dibutanal-1,2,4,5-tetroxane.”
D.A. Ayala, M.I. Profeta, J.M. Romero, N.L. Jorge, M.E. Gómez-Vara, E.A. Castro y A.H. Jubert
International Journal of Chemical Model., 2, (1) (2009).

* “Thermal decomposition of formaldehyde diperoxide in aqueous solution.”
S.A.I. Cazut, E. Ramírez Maisuls, M.R. Delfino, J.M. Romero, N.L. Jorge y E.A. Castro
Russian Journal of Gen. Chem., 79 (10), 2187-2190 (2009).

* “Experimental and theoretical study of the structure and vibrational spectra of valpramide, C7H15CO.NH2.”
A.H. Jubert, N.C. Comelli, N.E. Massa y E.A. Castro
Journal Raman. Spectroscopy, 40 (1), 6-17 (2009).

* “Comparative analysis of complexation of pesticides (fenitrothion, methylparathion, parathion) and their ester-analogues by beta-cyclodextrin.”
E. Coscarello, D.J. Barbiric, E.A. Castro, R.V. Vico, E.I. Bujàn y R.H. de Rossi
Journal of Structural Chemistry, 50 (4), 671-679 (2009).

* “Optimal descriptors based on extended connectivity and codes of cycles: QSPR of hydrocarbons normal boiling points.”
E.A.Castro, A.A. Toropov, A.P. Toropova y R. Z.Akhmerov
Kragujevac Journal of Science, 31, 33-43 (2009).

* “Reactivity of a Pt(100) cluster modified by adsorption of a Nickel tetramer.”
E.V. Ortiz, M.B. López y E.A. Castro
Journal Physics: Conference Series, 167, 012021 (2009).

* “Spectrometric studies and semiempirical calculation of some thiomorpholides.”
P.E. Allegretti, D. Ruiz, E.A. Castro y J.J.P. Furlong
The Open Physical Chemistry Journal, 3, 18-23 (2009).

* “QSAR Models for quinoxaline 1,4-di-N-oxide derivatives as antitrypanosomal agents.”
E. Vicente, P.R. Duchowicz, S. Pérez-Silanes, I. Aldana, E.A. Castro, H. Cerecetto, M. González y A. Monge
Drugs of the Future 34(Supplement A), 95 (2009).

* “Density functional study on the stability and reactivity of Pt(1000) and Pt(111) surfaces modified by Ni atoms.”
M.B. López y E.A. Castro
International Journal of Chemical Modeling 2 (4), (2009).

* “Spin polarized density functional theory applied to the study of nanoalloys.”
E. Valle Ortiz, M.B. López y E.A. Castro
Computational Mechanics, 28, 2435-2443 (2009).

* “Quantitative Structure-Toxicity Models for Heterogeneous Aliphatic Compounds.”
P.R. Duchowicz y M.A. Ocsachoque
QSAR&Combinatorial Science, 28, 281-295 (2009)).

* “New Hybrid Genetic Based Support Vector Regression as QSAR Approach for Analyzing Flavonoids-GABA(A) Complexes.”
M. Goodarzi, P.R. Duchowicz, C.H. Wu, F.M. Fernández y E.A. Castro
Journal of Chemical Information and Modeling, 49, 1475-1485 (2009).

* “QSPR Studies on Aqueous Solubilities of Drug-Like Compounds.”
P.R. Duchowicz y E.A. Castro
International Journal of Molecular Sciences, 10, 2558-2577 (2009).

* “QSAR Analysis for Quinoxaline-2-Carboxylate 1,4-di-N-oxides as Anti-Mycobacterial Agents.”
E. Vicente, P.R. Duchowicz, E.A. Castro y A. Monge
Journal of Molecular Graphics and Modelling, 28,  28-36 (2009).

* “Predictive Modeling of the Total Deactivation Rate Constant of Singlet Oxygen by Heterocyclic Compounds.”
A.G. Mercader, P.R. Duchowicz, F.M. Fernández, E.A. Castro, F.M. Cabrerizo y A.H. Thomas
Journal of Molecular Graphics and Modelling, 28,  12-19 (2009).

* “QSAR Analysis on Spodoptera litura Antifeedant Activities for Flavone Derivatives.”
P.R. Duchowicz, M. Goodarzi, M.A. Ocsachoque; G.P. Romanelli, E.V. Ortiz, J.C. Autino, D.O. Bennardi, D. Ruiz y E.A. Castro
Science of the Total Environment, 408, 277-285 (2009).

* “Compressibility of Alpha-Ca3N2 to 137 Kb Using Sinchroton Radiation and a Diamond Anvill Cell.”
M.J. Bucknum, P.R. Duchowicz y A. Castro
International Journal of Chemical Modeling, 2 (1), 109-116 (2009).

* “Rayleigh-Ritz variation method and connected-moments polynomial approach.”
F.M. Fernández
International Journal of Quantum Chemistry, 109, 717-719 (2009).

* “Eigenvalues from Power-Series Expansions: an Alternative Approach.”
P. Amore y F.M. Fernández
Journal of Physics A, 42, 075201 (2009).

* “Collocation on Uniform Grids.”
P. Amore, F.M. Fernández, R.A. Sáenz y K. Salvo
Journal of Physics A, 42, 115302 (2009).

* “On Nonadiabatic Calculation of Dipole Moments.”
F.M. Fernández
Journal of Chemical Physics, 130  (1-3), 166101 (2009).

* “Comment on the numerical solutions of a new coupled MKdV system.”
F.M. Fernández
Physica Scripta, 79  (1-2), 055003,(2009).

* “The virial theorem for nonlinear problems.”
P. Amore y F.M. Fernández
European J Physical, 30, L65-L66 (2009).

* “On some approximate methods for nonlinear models.”
F.M. Fernández
Applied Mathematical Computational, 215,  168-174 (2009).

* “Rayleigh-Ritz variation method and connected-moments expansions.”
P. Amore y F.M. Fernández
Physica Scripta, 80, 055002 (1-5) (2009).

* “On Perturbation Theory for the Fokker-Planck Equation.”
F.M. Fernández
Physica Scripta, 80, 065010 (1-3) (2009).

* “Comment on: Quasilinearization Approach to Resonance Calculations.”
F.M. Fernández
Physica Scripta, 78, 067002 (3pp) (2008).

* “New approach to bounded quantum-mechanical models.”
F.M. Fernández
Journal of Physics A, 41, 335210 (1-8) (2008).

* “Discussion of the Steady-State and Equilibrium Approximations by Means of a Simple Kinetic Mechanism.”
F.M. Fernández
Chemical Educator, 13, 210-213 (2008).

* “Comment on: Series solution to the Thomas-Fermi equation.”
F.M. Fernández
Physics Letters A, 372, 5258-5260 (2008).

* “Accurate Eigenvalues of Bounded Oscillators.”
F.M. Fernández
Physica Scripta, 78, 015003 (1-4) (2008)).

* “Accurate Calculation of the Complex Eigenvalues of the Schrödinger Equation with an Exponential Potential.”
P. Amore y F.M. Fernández
Physics Letters A, 372, 3149-3152 (2008).

* “Calculation of Bound States and Resonances in perturbed Coulomb models.”
F.M. Fernández
Physics Letters A, 372, 2956-2958 (2008).

* “The Accurate Calculation of Resonances in Multiple-Well Oscillators .”
F.M. Fernández
Journal of Physics A, 41, 065202 (1-5) (2008).

* “Inversion of the Perturbation Series.”
P. Amore y F.M. Fernández
Journal Physics A, 41, 025201 (1-5) (2008).

* “Teaching non-covalent interactions using protein molecular evolution.”
M.S. Fornasari, G. Parisi y J. Echave
Biochemistry and Molecular Biology Education, 36, 284-286 (2008).

* “QSPR applications for gas chromatographic retention indices for polycyclic aromatic heterogeneous compounds.”
P.R. Duchowicz, J.J. Marrugo, R. Vivas-Reyes y E.A. Castro
International journal of Environmental Science , 1 (2008).

* “Mass spectrometry as a tool for tautomerism studies.”
J.J.P. Furlong, M.M. Schiavoni, E.A. Castro y P.E. Allegretti
Russian Journal of Organics Chemistry, 44(1) (2008).

* “New QSAR study for the prediction of aqueous solubility of drug like compounds.”
P.R. Duchowicz, A. Talevi, L.E. Bruno Blanch y E.A. Castro
Bioorganic & Medicinal Chemistry, 16, 7944-7955 (2008).

* “Compressibility of a-Ca3N2 to 137 Kb using synchroton radiation and a diamond anvill cell.”
M.J. Bucknum, P.R. Duchowicz y E.A. Castro
Int. J. Chem. Model. (IJCHEMO),  1(4) (2008).

* “Methodologies QSAR/QSPR/QSTR: Current state and perspectives.”
F.P. Maguna, M.B. Núñez, N.B. Okulik y E.A. Castro
International Journal of Chemical Modeling, 1 (2), 85-107 (2008).

* “Theoretical studies on the structure and spectroscopic properties of pseudohalides.”
N.B. Okulik, A.H. Jubert y E.A. Castro
Journal of Structured Chem., 44 (5), 956 (2008).

* “QSPR Prediction of inhibition of aldose reductase for flavonoids.”
A.G. Mercader, P.R. Duchowicz, F.M. Fernández, E.A. Castro, D. Bennardi, J.C. Autino y G.P. Romanelli
Bioorganic & Medicinal Chemistry, 16, 7470-7476 (2008).

* “Thermal decomposition reaction of formaldehyde diperoxide (1,2,4,5-tetroxane) in tetrahydrofurane solution.”
C.L. Chaín, V.E. Insaurralde, H.E. Ramírez Maisuls, S. Romero, J.M. Bustillo, N.L. Jorge y E.A. Castro
International Journal of Nature and Social Science, 1, 8-11 (2008).

* “Evolutionary conservation of protein vibrational dynamics.”
S. Maguid, S. Fernández-Alberti y J. Echave
Gene, 422, 7-13 (2008).

* “QSAR Modeling of the interactions of flavonoids with GABA(A) receptor .”
P.R. Duchowicz, E.A. Castro, M.G. Vitale y J.C. Autino
European Journal of Medical Chemistry, 43, 1593-1602 (2008).

* “Theoretical study of trimethylsilyl-substituted tetrahedrane derivatives. Semiempirical Methods .”
E.A. Castro y P.R. Duchowicz
Advances in Natural and Applied Sciences, 2(1), (2008).

* “Application of a Novel Ranking Approach in QSAPR-QSAR.”
P.R. Duchowicz, E.A. Castro y F.M. Fernández
Journal of the Mathematical Chemistry, 43 (2), 620-636 (2008).

* “Prediction of aqueous toxicity for heterogeneous phenol derivatives by QSAR.”
P.R. Duchowicz, A.G. Mercader, F.M. Fernández y E.A. Castro
Chemometrics and Intelligent Laboratory Systems, 90 (2), 97-107 (2008).

* “New Yorkite: A 4-, 8-Connected Tetragonal Structural Pattern in Space Group P4/mmm with Anti-cube Connection.”
M.J. Bucknum y E.A. Castro
Russian Journal of General Chemistry, 78 (1), 35-36 (2008).

* “Modified and enhanced replacement method for the selection of molecular descriptors in QSAR and QSPR theories.”
A.G. Mercader, P.R. Duchowicz, F.M. Fernández y E.A. Castro
Chemometrics and Intelligent Laboratory Systems, 92, 138-144 (2008).

* “Determination of dissociation constants of p-hydroxybenzophenone in aqueous-organic mixtures. Solvent effects.”
M.I. Sancho, A.H. Jubert, S.E. Blanco, F.H. Ferretti y E.A. Castro
Canadian Journal Chemistry, 86 (5), 462-469 (2008).

* “Catalytic effect of cuprous ions on thermal decomposition of 3,3,6,6-tetramethyl tetroxane in methanol solutions.”
L.I. Giménez, J.M. Romero, S. Bustillo, N.L. Jorge, M.E. Gómez-Vara y E.A. Castro
Russian Journal of General Chemistry, 78 (6), 1273-1276 (2008).

* “Spectroscopic study of the dispiro-1,2,4,5-tetroxane (cyclohexanone diperoxide).”
J.M. Romero, N.L. Jorge, M.E. Gómez-Vara, A.H. Jubert y E.A. Castro
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 70 (4), 775-779 (2008).

* “Partial order ranking for the aqueous toxicity of aromatic mixtures.”
P.R. Duchowicz, M.G. Vitale y E.A. Castro
Journal of the Mathematical Chemistry, 44 (2), 541-549 (2008).

* “An exploratory study to investigate possible simple descriptors in order to predict relative activity of antiepileptic enaminones.”
J. Garro Martínez, M. Andrade, M. Estrada, E.A. Castro, Z. Muczi, G. Zamarbide y I.G. Csizmadia
Journal of the Physical Organics Chemistry, 21 (5), 409-418 (2008).

* “QSPR study of the Henry's Law constant for hydrocarbons.”
P.R. Duchowicz, J.C.M. Garro y E.A. Castro
Chemometrics and Intelligent Laboratory Systems, 91, 133-140 (2008).

* “Evolutionary divergence of protein structure: the Linearly Forced Elastic Network Model.”
J. Echave
Chemical Physics Letters, 457, 413-416 (2008).

* “Catalytic decomposition of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane. Effect of ferric ions (Fe3+).”
M.B. Reguera, J.M. Romero, S. Bustillo, N.L. Jorge, M.E. Gómez-Vara y E.A. Castro
Kragujevac Journal of Science, 30, 73-79 (2008).

* “Partial Order Theory applied on QSPR-QSAR studies.”
P.R. Duchowicz y E.A. Castro
Combinatorial Chemistry and High Throughput Screening, 11 (10), 783-793 (2008).

* “A combined virtual screening 2D and 3D QSAR methodology for the selection of new anticonvulsant candidates from a natural product library.”
A. Talevi, L. Gavernet, E.A. Castro y L. Bruno Blanch
QSAR & Combinatorial Science, 27 (9), 1120-1129 (2008).

* “3D-Chiral (2.5) Atom-Based TOMOCOMD-CARDD Descriptors: Theory and QSAR Applications to Central Chirality Codification.”
Y. Marrero-Ponce, J.A. Castillo-Garit, E.A. Castro, F. Torrens y R. Rotondo
Journal of Mathematical Chemistry, 44 (3), 755-786 (2008).

* “Quaternary structure constraints on evolutionary sequence divergence.”
M.S. Fornasari, G. Parisi y J. Echave
Molecular Biolical Evolution, 24, 349-351 (2007).

* “SMILES Based Optimal Descriptors: QSAR Modeling Mutagenicity.”
E.A. Castro, A.P. Toropova, A.A. Toropov y S.Kh. Maksudov
Physical Chemistry: An Indian Journal, 2 (3), 171-175 (2007).

* “Trigohexagonite: A rare three-dimensional network of quaternary stoichiometry.”
M.J. Bucknum, B. Wen y E.A. Castro
Global Journal of Molecular Science, 2 (2), 37-44 (2007).

* “Effects of the Solvent and Temperature on the 2:1 Catechol-Al(III) complex.”
M.I. Sancho, A.H. Jubert, S.E. Blanco, F.H. Ferretti y E.A. Castro
Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy, 68 (2), 387-393 (2007).

* “Theoretical and computational investigation into conformational analysis of the antimalarial agent 1,2,4,5-tetroxane and some derivatives.”
R.J. Thomas y E.A. Castro
Academic Reviews, 14 (1), 90-93 (2007).

* “QSPR Modeling of Heats of Combustion for Carboxylic Acids.”
P.R. Duchowicz, J.C.M. Garro, M.F. Andrada, E.A. Castro y F.M. Fernández
The QSAR & Combinatorial Science, 5, 647-652 (2007).

* “Effect of Cupric Ions on Thermal Decomposition of 3,6-Diphenyl-1,2,4,5-Tetroxane.”
S. Bustillo, L.C. Leiva, M.E. Gómez-Vara, N.L. Jorge y E.A. Castro
Trends in Applied Science Research, 2 (2), 151-157 (2007).

* “QSAR Studies for the Pharmacological Inhibition of Glycogen Synthase Kinase-3.”
P.R. Duchowicz y E.A. Castro
Medicinal Chemistry: An Indian Journal, 3 (4), 393-417 (2007).

* “Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone.”
J.M. Romero, S. Bustillos, H.E. Ramírez Maisuls, N.L. Jorge, M.E. Gómez-Vara, E.A. Castro y A.H. Jubert
International Journal of Molecular Science, 8, 688-694 (2007).

* “Application of the Replacement Method as Novel Variable Selection in QSPR. II- Soil Sorption Coefficients.”
P.R. Duchowicz, M. Pérez-González, A. Morales Helguera, M.N. Dias Soeiro Cordeiro y E.A. Castro
Chemometrics and Intelligent Laboratory Systems, 88, 197-203 (2007).

* “Potential Unusual Chemical Bonding in Mixed Structures of the 3rd Transition Series Containing the Element Ni.”
M.J. Bucknum y E.A. Castro
Journal of Theoretical and Computational Chemistry, 6 (1), 165-175 (2007).

* “QSPR Analysis of Fluorophilicity for Organic Compounds.”
A.G. Mercader, P.R. Duchowicz, M.A. Sanservino, F.M. Fernández y E.A. Castro
Jornal of Fluorine Chemistry, 128 (5), 484-492 (2007).

* “QSAR Analysis for Heterocyclic Antifungals.”
P.R. Duchowicz, M.G. Vitale, E.A. Castro, M. Fernández y J. Caballero
Bioorganic Medical Chemistry, 15 (7), 2680-2689 (2007).

* “Extraction and Identification of the Alkaloids of the Ipomoea Fistulosa (aguapei or mandiyurá) of Argentina.”
L. Cholich, E. Bogado, N.L. Jorge, O. Acosta y E.A. Castro
Trends in Applied Sciences Research, 2 (3), 255-259 (2007).

* “New Molecular Descriptors Based Upon the Euler Equations for Chemical Graphs.”
M.J. Bucknum, P.R. Duchowicz y E.A. Castro
Journal of Mathematical Chemistry, 41 (2), 193-208 (2007).

* “Chemical Physics: The Standing of a Mature Discipline.”
E.A. Castro
Central Chemistry Journal, 1, 1-5 (2007).

* “Some Comments on the Topological Features of Some 3-,4-connected Networks and their Relationships with the Numbers e and π.”
M.J. Bucknum y E.A. Castro
Journal of Mathematical Chemistry, 42 (3), 373-376 (2007).

* “Some Comments on a Matter Wave-Light Wave Hypothesis.”
M.J. Bucknum y E.A. Castro
Journal of Mathematical Chemistry, 42 (3), 367-372 (2007).

* “Variational Collocation on Finite Intervals.”
P. Amore, M. Cervantes y F.M. Fernández
Journal of Physics A, 40, 13047-13062 (2007).

* “Dalgarno-Lewis Perturbation Theory for Scattering States.”
P. Amore y F.M. Fernández
Physics Letters A, 367, 182-187 (2007).

* “Wronskian Perturbation Theory.”
P. Amore y F.M. Fernández
The European Physical Journal A, 32, 109-112 (2007).

* “A Successful Virtual Screening Application: Prediction of Anticonvulsant Activity in the MES test of Widely use Pharmaceutical and Food Preservatives Methylparaben and Propylparaben.”
A. Talevi, C.L. Bellera, E.A. Castro y L.E. Bruno-Blanch
Journal of Computer Aided Molecular Design, 21, 527-538 (2007).

* “New similarity-based algorithm and its application to classification of anticonvulsant compounds.”
A. Talevi, J.J. Prieto, L.E. Bruno-Blanch y E.A. Castro
Journal of Enzyme Inhibition and Medicinal Chemistry, 22, 253-265 (2007).

* “Application of Descriptors Based on the Lipinski Rules in the QSPR Study of Aqueous Solubilities.”
P.R. Duchowicz, A. Talevi, C.L. Bellera, L.E. Bruno-Blanch y E.A. Castro
Bioorganic and Medicinal Chemistry, 15, 3711-3719 (2007).

* “Discovery of Anticonvulsant Activity of Abietic Acid through Application of Linear Discriminant Analysis.”
A. Talevi, M. Sella Cravero, E.A. Castro y L.E. Bruno Blanch
Bioorganic and Medicinal Chemistry Letters , 17, 1684-1690 (2007).