1. Physical chemistry of the macromolecular complexation in colloidal systems

2010

• Madurga, S.; C. Rey-Castro; D. Calin;  I. Pastor; J.L. Garcés; E. Vilaseca; J. Puy.; F. Mas; 2010. Monte Carlo simulations of proton binding to carboxylated latex particles. The  Journal of Chemical Information and Modeling, submitted. 

• Calin, D.; S. Mongin; C. Rey-Castro; J. Galceran; E. Companys; J.L. Garcés;   J. Salvador; J. Puy; J. Cecília; P. Lodeiro; F. Mas. 2010. Competition effects in cation binding to Humic Acid. Conditional affinity spectra for fixed total metal concentration conditions Geochimica et Cosmochimica Acta, 74:5216-5227.

2009

• Garcés, J.L.; C. Rey-Castro; D. Calin; S. Madurga; F. Mas; I. Pastor; J. Puy. 2009. A model-independent link between the macroscopic and microscopic descriptions of multidentate macromolecular binding: relationship between stepwise, intrinsic and microscopic equilibrium constants. The Journal of Physical Chemistry, 113(46):15145-15155.

• Madurga, S.; J.L Garcés; E. Companys; C. Rey-Castro; J. Salvador; J. Galceran; E. Vilaseca; J. Puy; F. Mas. 2009. Ion binding to polyelectrolytes. Monte Carlo simulations versus classical mean field theories. Theoretical Chemistry Accounts 123(1-2):127-135.

• Puy, J.; C. Huidobro; D. Calin; C. Rey-Castro; J. Salvador; E. Companys; J.L. Garcés; J. Galceran; J. Cecília; F. Mas. 2009. Conditional Affinity Spectra underlying NICA isotherm. Colloids and Surfaces A-Physicochemical and Engineering Aspects 347:156-166.

• Rey-Castro, C.; S. Mongin; C. Huidobro; C. David.; J. Salvador; J.L. Garcés; J. Galceran; F. Mas; J. Puy. 2009. Effective Affinity Distribution for the Binding of Metal Ions to a Generic Fulvic Acid in Natural Waters. Environmental Science & Technology 43(19):7184-7191.

2008

• Puy, J.; J. Galceran; C. Huidobro; E. Companys; N. Samper; J.L. Garcés; F. Mas. 2008. Conditional Affinity Spectra of Pb²⁺-Humic Acid Complexation from Data Obtained with AGNES. Environmental Science & Technology 42(24):9289-9295.

• Garcés, J.L.; F. Mas; L. Acerenza; E. Mizraji. 2008. A hierarchical approach to the study of complex macromolecular binding systems. Journal of Biological Physics 34(1-2):213-235.

• Calin, D.; E. Companys; J. Galceran; J.L. Garcés; F. Mas; C. Rey-Castro; J. Salvador; J. Puy. 2008. Competitive Cd²⁺/H⁺ complexation to polyeacrylic acid described by the stepwise and intrinsic stability constants. Journal of Physical Chemistry B 112(33):10092-10100.

2007

• Calin, D.; E. Companys; J. Galceran; J.L. Garcés; F. Mas; C. Rey-Castro; J. Salvador; J. Puy. 2007. Competitive ion complexation to polyelectrolytes: determination of the stepwise stability constants. The Ca²⁺/H⁺/polyacrylate system. Journal of Physical Chemistry B 111( 35):10421-10430.

• Companys, E.; J.L. Garcés; J. Salvador; J. Galceran; J. Puy; F. Mas. 2007. Electrostatic and specific proton binding to macromolecular ligands. A general analytical expression for the Donnan volume. Colloids and Surfaces A-Physicochemical and Engineering Aspects 306(1-3):2-13.

• Madurga, S.; A. Martín-Molina; E. Vilaseca; F. Mas; M. Quesada-Pérez. 2007. Effect of the surface charge discretization on electric double layers. A Monte Carlo simulation study. Journal of Chemical Physics 126(23):234703-234711.

2006

• Garcés, J.L.; G.J.M. Koper; M. Borkorec. 2006. Ionozation equilibria and conformational transitions in polyprotic molecules and polyelectrolytes. J. Phys. Chem. B, 110:10397-10950.

• Garcés, J.L.; F. Mas; J. Puy. 2006. Conditional equilibrium constants in multicomponent heterogeneous adsorption. The conditional affinity spectrum. Journal of Chemical Physics 124(4):044710-1-44710-14.

2001-2005

• Torrent, M.; J. Puy; E. Companys; J. Salvador; J. Galceran; J.L. Garcés; F. Mas. 2005. Voltammetry of heterogeneous labile metal-macromolecular systems for any ligand-to-metal ratio. Part IV. Binding curve from the polarographic wave. Journal of Electroanalytical Chemistry 577:311-321.

• Garcés, J.L.; F. Mas; J. Puy. 2004. Affinity distribution functions in multicomponent heterogeneous adsorption. Analytical inversion isotherms to obtain affinity spectra. Journal of Chemical Physics 120:9266-9276.

• Galceran, J.; J. Puy; J. Salvador; J. Cecília; F. Mas; J.L. Garcés. 2003. Lability and mobility effects of ligands under steady-state conditions. Physical Chemistry Chemical Physics 5:5091-5100.

• Companys, E.; J. Puy; M. Torrent; J. Galceran; J. Salvador; J.L. Garcés; F. Mas. 2003. Binding curve from normalised limiting currents of labile heterogeneous metal-macromolecular systems. Electroanalysis 15:452-459.

• Puy, J.; M. Torrent; J. Galceran; J. Cecília; J. Salvador; J. Monné; E: Companys; J.L. Garcés; F. Mas. 2002. Voltammetry of heterogeneous labile metal-macromolecular systems for any ligand-to-metal ratio. Part III. Rigourous computation of the binding curve from the normalisez limiting currents. Journal of Electroanalytical Chemistry 530:23-32.

• Garcés, J.L.; F. Mas; J. Cecília; E. Companys; J. Galceran; J. Salvador; J. Puy. 2002. Complexation isotherms in metal speciation studies at trace concentration levels. Voltammetric techniques in environmental samples. Physical Chemistry Chemical Physics 4:3764-3773.

• Puy, J.; M. Torrent; J. Galceran; J. Cecília; J. Salvador; J. Monné; E. Companys; J.L. Garcés; F. Mas. 2001. Voltammetry of heterogeneous labile metal-macromolecular systems for any ligand-to-metal ratio. Part II. Obtaining the binding curve from normalised. Journal of Electroanalytical Chemistry 514:83-93.

• Berbel, F.; J.M. Díaz-Cruz; C. Ariño; M. Esteban; F. Mas; J.L. Garcés; J. Puy. 2001. Voltammetric analysis of heterogeneity in metal ion binding by hunics. Environmental Science & Technology 35:1097-1102.

1996-2000

• Garcés, J.L.; F. Mas; J. Cecília; J. Puy; J. Galceran; J. Salvador. 2000. Voltammetry of heterogeneous labile metal-macromolecular systems for any ligand-to-metal ratio. Part I. Approximate voltammetric expressions for thelimiting current to obtain complexation information. Journal of Electroanalytical Chemistry 484:107-119.

• Serra, R.; F. Mas; J.M. Díaz-Cruz; C. Ariño; M. Esteban. 2000. Heterogeneity of Cd(II)-macromolecule systems: A potentiometric study. Electroanalysis 12(1):60-65.

• Garcés, J.L.; F. Mas; J. Puy. 1999. Complexation to macromolecules with a large number of sites. Journal of Chemical Physics 111:2818-2828.

• Galceran, J.; J. Cecília; J. Salvador; J. Monné; M. Torrent; E. Companys; J. Puy; J.L. Garcés; F. Mas. 1999. Voltammetric currents for any ligand-to-metal concentration ratio in labile metal-macromolecular complexation. Easy computation, analytical properties of the currents and a graphical method to estimate the stabilityconstant. Journal of Electroanalytical Chemistry 472:42-52.

• Puy, J.; M. Torrent; J. Monné; J. Cecília; J. Galceran; J. Salvador; J.L. Garcés; F. Mas; F. Berbel. 1998. Influence of the adsorption phenomena on the NPP and RPP limiting currents for labile metal-macromolecule systems. Journal of Electroanalytical Chemistry 457:229-246.

• Garcés, J.L.; F. Mas; J. Puy; J. Galceran; J. Salvador. 1998. Metal-macromlolecule complexation. A thermodynamical approach based on the use of formal species. Journal of the Chemical Society-Faraday Transactions 94:2783-2794.

• Galceran, J.; J. Salvador; J. Puy; F. Mas; M.D. Giménez; M. Esteban. 1998. Amalgamation effects in Reverse Pulse Polarography at spherical electrodes. Influence on Speciation Measurements. Journal of Electroanalytical Chemistry 442:151-167.

• Garcés, J.L.; F. Mas; J. Puy. 1998. The application of Maximum Entropy Formalism in the determination of the affinity spectrum in macromolecular complexation. Environmental Science & Technology 32:538-548.

• Garcés, J.L.; F. Mas; J. Cecília; J. Galceran; J. Salvador; J. Puy. 1996. Speciation measurements of labile metal-macromolecular systems by voltammetric techniques. Analyst 121:1585-1861.

1991-1995

• Galceran, J.; J. Puy; J. Salvador; F. Mas; H.P. van Leeuwen. 1995. “Basis of the voltammetric analysis of labile-homofunctional macromolecule complexation”. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 391:29-40.

• Galceran, J.; J. Puy; J. Salvador; J. Cecília; M. Esteban; F. Mas. 1995. Influence of Adsorption on the Calibration Curves. Analytica Chimica Acta 305:273-284.

• Galceran, J.; D. Reñé; J. Salvador; J. Puy; M. Esteban; F. Mas. 1994. Reverse pulse polarography of labile metal + macromolecule systems with induced reactant adsorption: theoretical analysis and determination of complexation and adsorption parameters. Journal of Electroanalytical Chemistry 375:307-318.

• Puy, J.; J. Galceran; J. Salvador; J. Cecília; J.M. Díaz; M. Esteban; F. Mas. 1994. Voltammetry of labile metal-macromolecular systems for any ligand-to-metal ratio, including adsorption phenomena. The role of the stability constant. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 374:223-234. Erratum: Electroanalytical Chemistry and Interfacial Electrochemistry 392:111-112.

• Puy, J.; J. Salvador; J. Galceran; M. Esteban; J.M. Díaz-Cruz; F. Mas. 1993. Voltammetry of labile metal-complex systems with induced reactant adsorption. Theoretical analysis for any ligand-to-metal ratio. Journal of Electroanalytical Chemistry 360:1-25.

• Mas, F.; J. Puy; J.M. Díaz-Cruz; M. Esteban; E. Casassas. 1993. Semi-empirical full-wave expression for induced reactant adsorption in normal pulse polarography of labile metal-polyelectrolyte systems. Analytica Chimica Acta 273:297-304.

• Puy, J.; F. Mas; J.M. Díaz-Cruz; M. Esteban; E. Casassas. 1992. Induced reactant adsorption in metal polyelectrolyte systems: Pulse polarographic study. Analytica Chimica Acta 268:261-274.

• Puy, J.; F. Mas; J.M. Díaz-Cruz; M. Esteban; E. Casassas. 1992. Induced reactant adsorption in normal pulse polarography of labile metal-polyelectrolyte systems. Part II. Study of current-potential relationship assuming potential-dependent adsorption parameters. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 328:271- 285.

• Mas, F.; J. Puy; J.M. Díaz-Cruz; M. Esteban; E. Casassas. 1992. Induced reactant adsorption in normal pulse polarography of labile metal-polyelectrolyte systems. Part I.-Study of current-potential relationship assuming potential-independent adsorption parameters. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 326:299-316.

• Casassas, E.; M. Esteban; C. Ariño; J. Puy; F. Mas; J.M. Díaz-Cruz. 1991. Voltamperometría de las interacciones entre iones metálicos y ligandos macromoleculares: revisión crítica. Anales de Quimica 87(5):616-625. 

2. Simulation of reaction-diffusion in dense systems: gels and intracellular systems

2010

• Vilaseca, E.; I. Pastor, I; A. Isvoran; S. Madurga; J.L. Garcés; F. Mas. 2010. Diffusion in macromolecular crowded media. Monte Carlo simulation of obstructued diffusion vs. FRAP experiments. Theoretical Chemistry Accounts, submitted.

• Pitulice, L; E. Vilaseca; S. Madurga; I. Pastor; J.L. Garcés; A. Isvoran; F. Mas. 2010. Anomalous diffusion effects on enzymatic reactions in crowded media. Monte Carlo study. Computational Biology and Chemistry, submitted.

• Vilaseca, E.; A. Isvoran; S. Madurga; I. Pastor; J.L. Garcés; F. Mas. 2010. New insight into diffusion in three-dimensional crowded media. A Monte Carlo study. Physical Chemistry Chemical Physics, submitted.

• Pastor, I; E. Vilaseca; S. Madurga; J.L. Garcés; M. Cascante; F. Mas. 2010. Effect of crowding by dextrans on the hidrolysis of N-succinyl-L-phenyl-Ala-p-nitroanilide catalyzed by alpha-chymotrypsin upon addition of dextran with different concentration sizes. Journal of Physical Chemistry B, in press.

• Pastor, I; E. Vilaseca; S. Madurga; J.L. Garcés; M. Cascante; F. Mas. 2010. Diffusion of alpha-Chymotrypsin in solution crowded media. A fluorescence recovery after photobleaching study. Journal of Physical Chemistry B 114(11):4028-4034. Correction: (1-9-2010) DOI: 10.1021/jp1067796.

2008

• Isvoran, A.; E. Vilaseca; J.L. Garcés; L. Unipan; F. Mas. 2008. Non-classical kinetics for enzymatic reactions in two-dimensional media. Romanian Journal of Biiophysics 18(4):283-291.

• Isvoran, A.; E. Vilaseca; L. Unipan; J.L. Garcés; F. Mas. 2008. Computational study of diffusion in cellular two-dimensional crowded media modelled as a mixture of mobile and inmobile obstacles.  Revue Roumaine de Chimie 53(5):415-419.

2007

• Isvoran, A.; E. Vilaseca; L. Unipan; J.L. Garcés; F. Mas. 2007. Monte Carlo simulation of single-particle diffusion in two-dimensional and three-dimensional crowded media. Romanian J. Biophys. 17(1):21-32.

• Isvoran, A.; E. Vilaseca; J.L. Garcés; L. Unipan; F. Mas. 2007. Simulation of diffusion in two-dimensional crowded media. AIP Conference Proceedings 899:469-470.

2006

• Ortega, F.; J.L. Garcés; F. Mas; B. Kholodenko; M. Cascante. 2006. Bistability from double phosphorylation in signal transduction. Kinetic and structural requirements. FEBS Journal 273(17):3915-3926.

• Isvoran, A.; E. Vilaseca; F. Ortega; M. Cascante; F. Mas. 2006. About implementing a Monte carlo simulation for enzymatic reactions in crowded media. J. Serbian Chem. Soc. 75:75-86.

2001-2005

• Ortega, F.; M. Ehrenberg; L. Acerenza; H.V. Westerhoff; F. Mas; M. Cascante. 2002. Sensitivity analysis of metabolic cascades catalized by bifunctional enzymes. Molecular Biology Reports 29(1-2):211-215.

• Ortega, F.; L. Acerenza; H.V. Westerhoff; F. Mas; M. Cascante. 2002. Product dependence and bifunctionality compromise the ultrasensitivity of signal transduction cascades. Proceedings of the National Academy of Sciences of the United States of America – PNAS 99:1170-1175.

3. Modelling of processes with peptides and proteins

2010

• Llop-Tous, I.; S. Madurga; E. Giralt; P. Marzabal; M. Torrent; M.D. Ludevid. 2010. Relevant elements of a proline-rich tag involved in protein body biogenesis in nicotiana benthamiana, Journal of Biological Chemistry, en prensa.
  

2009

• Tarragó, T.; J. Martín-Benito; E. Sabidó; B. Claasen; S. Madurga; M. Gairí; J.M. Valpuesta; E. Giralt. 2009. A new side opening on prolyl oligopeptidase revealed by electron microscopy, Febs Letters, 583:3344-3348.
• Grillo-Bosch, D.; N. Carulla; M. Cruz; L. Sanchez; R. Pujol-Pina; S. Madurga; F. Rabanal; E. Giralt. 2009. Retro-enantio N-methylated peptides as beta-amyloid aggregation inhibitors. ChemMedChem 4:1488-1494.
• Gaston, F.; G.C. Granados; S. Madurga; F. Rabanal; F. Lakhdar-Ghazal; E. Giralt; E. Bahraoui. 2009. Development and characterization of peptidic fusion inhibitors derived from HIV-1 gp41 with partial D-amino acid substitutions. ChemMedChem  4:570-581.
  
• Villacañas, O.; S. Madurga; E. Giralt; I. Belda. 2009. Explicit treatment of water molecules in protein-ligand docking. Current Computer-Aided Drug Design. 5:145-154.
• Fàbrega, A.; S. Madurga; E. Giralt; J. Vila. 2009. Mechanism of action of and resistance to quinolone. Microbial Biotechnology, 2:40-61.
  

2008

• Madurga, S.; J. Sánchez-Céspedes; I. Belda; J. Vila; E. Giralt. 2008. Mechanism of Binding of Fluoroquinolones to the Quinolone Resistance-Determining Region of DNA Gyrase: Towards an Understanding of the Molecular Basis of Quinolone Resistance. Chembiochem. 9:2081-2086.

2007

• Belda, I.; S. Madurga; T. Tarragó; X. Llorà and E. Giralt. 2007. Evolutionary computation and multimodal search: A good combination to tackle molecular diversity in the field of peptide design. Molecular Diversity, 11:7-21.

• Frutos, S.; R.A. Rodriguez-Mias; S. Madurga; B. Collinet; M. Reboud-Ravaux; D. Ludevid; E. Giralt. 2007. Disruption of the HIV-1 protease dimer with interface peptides: Structural studies using NMR spectroscopy combined with [2-C-13]-Trp selective labeling. Biopolymers, 88:164-173.

2006

• Gairí, M.; P. Saiz; S. Madurga; X. Roig; J. Erchegyi; S.C. Koerber; J.C. Reubi; J.E. Rivier; E. Giralt. 2006. Conformational analysis of a potent SSTR3-selective somatostatin analogue by NMR in water solution. Journal of Peptide Science, 12:82-91.

2001-2005

• Madurga, S.; I. Belda; X. Llora; E. Giralt. 2005. Design of enhanced agonists through the use of a new virtual screening method: Application to peptides that bind class I major histocompatibility complex (MHC) molecules. Protein Science, 14:2069-2079.
  

• Belda, I.; S. Madurga; X. Llora; M. Martinell; T. Tarrago; M.G. Piqueras; E. Nicolas; E. Giralt. 2005. ENPDA: an evolutionary structure-based de novo peptide design algorithm. Journal of Computer-Aided Molecular Design, 19:585-601.

  
  

4. Adsortion, aggregation and fractal growth phenomena

2001-2005

• Trias M.; E. Vilaseca. 2004. Brownian dynamics simulation of nucleation and growth processes at electrode surfaces: instantaneous nucleation. J. Electroanal. Chem. 569:95-109.

1996-2000

• Vilaseca, E.; P.P. Trigueros; J.L. Garcés; F. Mas. 1998. A computer simulation model to study the diffusion controlled nucleation and growth processes in electrode surfaces. Journal of Electroanalytical Chemistry 458:55-72.

• Meléndez, R.; E. Meléndez-Hevia; J. Mach; F. Mas; M. Cascante. 1998. Physical constrains in the synthesis of glycogen which influence its structural homogeneity. A two-dimensional approach”, Biophysical Journal 75:106-114.

1991-1995

• Mach, J.; F. Mas; F. Sagués. 1995. Two representations in multifractal analysis. Journal of Physics A-Mathematical and General 28:5607-5622.

• López-Tomàs, L.; J. Mach; P.P. Trigueros; F. Mas; J. Claret; F. Sagués. 1995. Quasi-Twodimensional Electrodeposition: A Summarized Review on Morphology and Growth Mechanisms. Chaos Solitons & Fractals 6:287-294.

• Sagués, F.; L. López-Tomàs; J. Mach; R. Reigada; P.P. Trigueros; E. Vilaseca; J. Claret; F. Mas. 1994. Disordered Grown Systems: Generation and Fractal Analysis. Electrodeposition. International Journal of Quantum Chemistry 52:375-394.

• Cecília, J.; J. Galceran; J. Salvador; F. Mas; J. Puy. 1994. Numerical Procedures in Electrochemical Simultation. International Journal of Quantum Chemistry 51:357-367.

• Mach, J.; F. Mas; F. Sagués. 1994. Laplacian Multifractality of the Growth Probability Distribution in Electrodeposition. Europhysics Letters 25(4):271-276.

• Trigueros, P.P.; J. Mach; J. Claret; F. Mas; F. Sagués. 1993. Fractal electrodeposits: morphology, growth dynamics and diffusion-limited response functions. Fractals-Complex Geometry Patterns and Scaling in Nature and Society 1(3):439- 450.

• Trigueros, P.P.; F. Mas; J. Claret; F. Sagués; J. Galceran; J. Puy. 1993. Monte Carlo simulation of diffusion-controlled response functions at 2D experimental rough electrodes. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 348:221-246.

• López-Tomàs, L.; J. Claret; F. Mas; F. Sagués. 1992. Agregation under a forced convective flow. Physical Review B 46(12):11495-11500.

• Trigueros, P.P.; J. Claret; F. Mas; F. Sagués. 1992. Some effects of cell dimensions on zinc electrodeposits. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 328:165-178.

• Nagatani, T.; F. Sagués; J. Claret; F. Mas; P.P. Trigueros; J. Mach. 1992. Effect of drift on segregation in two-component diffusion-limited aggregation. Physical Review A 45(6):3896-3902.

• Mas, F.; F. Sagués. 1992. Scaling Properties of the Growth Probability Distribution in Electrochemical Deposition. Europhysics Letters 17(6):541-546.
  

• Trigueros, P.P.; J. Claret; F. Mas; F. Sagués. 1991. Pattern morphologies in zinc electrodeposition. Journal of Electroanalytical Chemistry and Interfacial Electrochemistr 312:219-235.

1986-1990

• Mas F.; J.C. Paniagua; J. Puy; J. Salvador; E. Vilaseca. 1990. Comment on deuterium nuclear fusion at room temperature: a pertinent inequality on barrier penetration. J. Chem. Phys. 93:6118-6119.

• Sagués, F.; F. Mas; M. Vilarrasa; J.M. Costa. 1990. Fractal electrodeposits of zinc and copper. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 278:351-360.

• Hernàndez-Borrell, J.; F. Mas; J. Puy. 1990. A theoretical approach to describe monolayer-liposome interaction. Biophysical Chemistry 36:47-55.

• Vilaseca E.; F. Illas. 1989. Monte Carlo study of the vibrational frequency of halogen atoms chemisorbed on Ag (100): frequency vs coverage relationships. Chem. Phys. Lett. 159:165-170.

• Puy, J.; M. Pla; F. Mas; F. Sanz. 1988. Adsorption in double potential step chronocoulometry. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 241:89-104.

• Guaus, E.; F. Mas; J. Puy; F. Sanz. 1987. A formalism for performing chronocoulometry at a stationary plenar or spherical electrode. Part I. Theoretical treatment with Langmuirian adsorption. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 224:1-26.

1981-1985

• Mas, F.; J. Puy; F. Sanz; J. Virgili. 1985. Study of a simple redox system with adsorption of both reactant and productat the DME when a time dependent potential is applied. Pulse polarography. IV.- Langmurian adsorption in normal pulse polarography. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 183:73-89.

• Sanz, F.; F. Mas; J. Puy; J. Virgili. 1985. Study of a simple redox system with adsorption of both reactant and productat the DME when a time dependent potential is applied. Pulse polarography. III.- Langmurian adsorption in differential pulse polarography. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 183:57-72.

• Mas, F.; J. Puy; F. Sanz; J. Virgili. 1985. Study of a simple redox system with adsorption of both reactant and productat the DME when a time dependent potential is applied. Pulse polarography. II.- Langmuirian adsorption. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 183:41-56.

• Puy, J.; F. Mas; F. Sanz; J. Virgili. 1985. Study of a simple redox system with adsorption of both reactant and product at the DME when a time dependent potential is applied. Pulse polarography. I. Theoretical treatment. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 183:27-39.

• Puy, J.; F. Mas; F. Sanz; J. Virgili. 1983. Potentiostatic reversible reactions when both reactant and product are adsorbed at the DME. II.- Langmuirian and Frumkinian adsorption. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 158:231-252.

• Mas, F.; J. Puy; F. Sanz; J. Virgili. 1983. Potentiostatic reversible reactions when both reactant and product are adsorbed at the DME. I.- Theoretical treatment. Journal of Electroanalytical Chemistry and Interfacial Electrochemistry 158(2):217-230.

5. Molecular properties in phase gas and solution

2008

• Paniagua J.C.; F. Mota, A. Solé; E. Vilaseca. 2008. Quantum Chemistry Laboratory at Home. J. Chem. Educ. 85:1288-1290.

2001-2005

• Madurga S.; E. Vilaseca. 2005. Free energy and entropy calculations in the conformational equilibrium of 1,2-dichloroethane in water. Chem. Phys. Lett. 406:409-414

• Madurga S.; E. Vilaseca. 2004. Solvent Effect on conformational Equilibrium of 1,2-Dichloroethane in Water. The Role of Solute Polarization. J. Phys. Chem. A 108:8439-8447.

• Di Gregorio G.; G. La Manna; J.C. Paniagua; E. Vilaseca. 2004. Erratum to "Conformational analysis of N-hydroxyurea in the gas phase. J. Mol. Struct. (Theochem) 679(3):235-235.

• Di Gregorio G.; G. La Manna; J.C. Paniagua; E. Vilaseca. 2004. Conformational analysis of N-hydroxyurea in the gas phase. J. Mol. Struct. (Theochem) 673:87-92.

• Madurga S.; E. Vilaseca. 2002. Free energy calculations of conformational equilibrium of chorismate in water. The role of solute polarization. J. Phys. Chem. A 106:11822-11830.

• Madurga S.; E. Vilaseca. 2001. SCRF study of the conformational equilibrium of chorismate in water. Phys. Chem. Chem. Phys 3:3548-3554.

• Akopyan S.; H. Bertagnolli; I. Boyarskaya; D. Leicht; R. Merkle; L. Solovieva; E. Vilaseca. 2001. IR spectra and microstructure of electrolyte solutions. Dependence of spectroscopic characteristics of solvated molecules on composition of solvates in the system CH3CN-Mg (ClO4)2-DMF. Phys. Chem. Chem. Phys. 3:2098-2104.

1996-2000

• Madurga S.; J.C. Paniagua; E. Vilaseca. 2000. Solvent effect on conformational equilibrium: a Monte Carlo study of 1,3-dichloropropane in carbon tetrachloride. Chem. Phys. 255:123-136.

• Vilaseca E. 1999. A point-to-point Monte Carlo study of the conformational equilibrium of 1,2-dichloroethane in carbon tetrachloride. Mol. Phys. 97:667-676.

•  Vilaseca E. 1999. Erratum to Solvent effect on conformational equilibrium: A Monte Carlo study of 1, 2-dichloroethane in carbon tetrachloride. J. Chem. Phys. 110:5473-5473.

• Vilaseca E. 1996. Solvent effect on conformational equilibrium: A Monte Carlo study of 1, 2-dichloroethane in carbon tetrachloride. J. Chem. Phys. 104:4243-4257.

1991-1995

• Solovieva L.A.; S.Kh. Akopyan; E. Vilaseca. 1994. Determination of ion association constants by means of IR absorption band intensities of the molecules forming the first coordination spheres of the cations. Spectrochimica Acta A 50A:683-688.

• Vilaseca E. 1993. Conformational analysis and dipole moments of dimethyl esters of some simple dicarboxylic acids. A Monte Carlo study. J. Phys. Chem. 97:1684-1693.

1986-1990

• Alemany P.; E. Vilaseca. 1990. Monte Carlo study of lactone formation kinetics. J. Mol. Struct., 239:193-203.

• Alemany P.; E. Vilaseca. 1989. Monte Carlo study of the benzene effect on the dipole moment of 1,2-dichloroethane. Chem. Phys. Lett. 156:525-532.

• Vilaseca E. 1988. Monte Carlo evaluation of TST rate constants of elementary processes. J. Mol. Struct. (Theochem) 166:393-396.

• Alemany P.; E. Vilaseca. 1988. Monte Carlo simulation of 1, 2-dichloroethane in dilute benzene solution. J. Mol. Struct. (Theochem) 181:345-352.

• Vilaseca E. 1988. A Monte Carlo study of the dipole moment of a,w-dichloroalkanes and a,w-dibromoalkanes. J. Mol. Struct. (Theochem) 168:147-160.

• Vilaseca E.; E. Perez; F. Mata. 1988. The use of conformational minima methods in the calculation of conformational dependent properties of non-rígid molecules: the mean dipole moment of malonic acid. An. Quim. 84:334.

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