José Antonio Mejías Romero

Investigación

Publicaciones

J.A. Mejías Romero, J.F. Sanz. Ab initio group model potentials. Application to the study of intermolecular interactions. J. Chem. Phys. 99, 1255 (1993)

 

 J. A. Mejías, J.F. Sanz. An ab initio model potential for the N₂ molecule. Application to the study of the N₂-HF complex.Theochem 106, 149(1993)

 

D. González-Arjona, J.A. Mejías, A.G. González. Holmes - a program for target factor analysis. Anal. Chim. Acta 295, 119(1994)

 

J.A. Mejías, J.F. Sanz.  Compact Model Potentials for ab initio embedded cluster calculations. Basic formulation J. Chem. Phys. 102, 327 (1995)

 

J.A. Mejías, J.F. Sanz. Unrestricted compact Model Potentials for ab initio embedded cluster calculations Magnetic interactions in KniF₃ J. Chem. Phys. 102, 850 (1995)

 

J.A. Mejías, J. Oviedo, J.F. Sanz. A method for including environment polarization effects in ab initio embedded cluster calculations. Application to the water deprotonation over an ideal Al-MgO surface. Chem. Phys. 191, 133 (1995)

 

J.A. Mejias, A.M. Marquez, J.F. Sanz, M. Fernandez Garcia, J.M. Ricart, C. Sousa, F. Illas. On modelling the interaction of CO on the MgO(001) surface. Surf. Sci. 327, 59 (1995)

 

C. Sousa, J.A. Mejias, G. Pacchioni, F. Illas. Role of surface heterogeneity in the chemical bond of MgO. Ionic character of regular and defect surface sites. Chem. Phys. Lett. 249, 123 (1996)

 

J.A. Mejias. Theoretical Study of adsorption of Cu, Ag and Au on the NaCl(001) surface. Phys. Rev. B  53, 10281 (1996)

 

J.A. Mejias, V.M. Jimenez, G. Lassaletta, A. Fernandez, J.P. Espinos, A.R. Gonzalez Elipe. Interpretation of the binding-energy and Auger parameter shifts found by XPS for TiO₂ supported on different surfaces J. Phys. Chem. 100, 16255 (1996)

 

V.M. Jimenez, J.A. Mejias,J.P. Espinos, A.R. Gonzalez Elipe Interface effects for metal-oxide thin-films deposited on another metal-oxide 2. SnO₂ deposited on SiO₂. Surf. Sci.  366, 545 (1996)

 

F. Rohr, M. Baumer, H.J. Freund, J.A. Mejias, V. Staemmler, S.  Muller, L Hammer, K. Heinz. Strong relaxations at the chromium oxide surface as determined via low-energy electron diffraction and molecular dynamics simulations. Surf. Sci. 372, L291 (1997)

 

J. A. Mejías, V. Staemmler, H. J. Freund. Electronic states of the Cr₂O₃ (0001) surface from ab initio embedded cluster calculations.  J. of Physics: Condensed Matter 11, 7881 (1999)

 

J.A. Mejías, A.J. Berry, K. Refson, D. G. Fraser. Hydration, dissolution and ion mobility at the water-MgO interface. Chem. Phys. Lett. 314, 558 (1999)

 

S.Calero, B.Garzón, S.Jorge, J.A.Mejías, J.Tortajada and S.Lago. On the suitability of the Kihara potential to predict molecular spectra of linear polyatomic liquids. J. Phys Chem. 104, 5808 (2000)

 

F. Yubero, A. Barranco, J.A. Mejías, J.P. Espinós, and A.R. González-Elipe. Spectroscopic characterisation and chemical reactivity of silicon monoxide layers deposited on Cu(100). Surf. Sci. 458, 229 (2000)

 

J.A Mejías and S. Lago. Calculation of the absolute hydration enthalpy and free energy of H⁺ and OH^-. J. Chem. Phys. 113, 7306 (2000)

 

A. Barranco A, J. A. Mejias, J.P. Espinos, A. Caballero, A. R. González-Elipe, F. Yubero. Chemical stability of Siⁿ⁺ species in SiOx (x < 2) thin films. J Vac. Sci. Technol. A 19 136-144 (2001)

 

A. Barranco, F. Yubero, J.A. Mejías, J. P. Espinós and A. R. González-Elipe. Electronic interactions at SiO₂/M’O  (M’=Al, Ti) oxide interfaces.  Surf. Sci. 482, 680-686 (2001)

 

S. Calero, B. Garzon, J.A. Mejias and S. Lago. Monte Carlo simulations of symmetric and asymmetric angular model liquids J. Chem. Phys. 114, 9075 (2001)

 

J. A. Mejías, S. Hamad, S. Lago. Calculation of the free energy of proton transfer from an aqueous phase to liquid acetonitrile. J. Phys. Chem. B 105 9872-9878 (2001)

 

A. Barranco, F. Yubero, J. P. Espinos, J. P. Holgado, A. Caballero, A. R. González-Elipe, J. A. Mejías. Structure and Chemistry of SiO_x (x<2) systems. Vacuum, In press

 

S. Hamad, S. Lago, J. A. Mejías. A Computational Study of the hydration of the OH Radical J. Phys. Chem. 106 9104-9113 (2002)

 

S. Lago, Silvia López-Vidal, B. Garzón, José A. Mejías, J. A. Anta, S. Calero. Structure of liquids composed of shifted dipole linear molecules. Phys.Rev.E 68 021201 (2003)

 

S. Hamad, J.A. Mejías, S. Lago, S. Picaud, P. N. M. Hoang. Theoretical study of the adsorption of water on a model soot surface: I. Quantum Chemical Calculations J. Phys. Chem. B 108, 5405-5409 (2004)

 

. Hamad, J.A. Mejías, S. Lago, S. Picaud, P. N. M. Hoang. Theoretical study of the adsorption of water on a model soot surface: II. Molecular Dynamics Simulations J. Phys. Chem. B 108, 5410-5415 (2004)

 

. Morales, J. P. Espinos, A. Caballero, A. R.. González-Elipe, J.A. Mejías XPS Study of Interface and ligand effects in supported Cu₂O and CuO Nanometric particles. J. Phys. Chem. B 109, 7758-7765 (2005)

 

S. Hamad, C.R.A. Catlow, S.M. Woodley, S. Lago and J. A. Mejías. Structure and stability of small TiO₂ nanoparticles. J. Phys. Chem. B 109, 15741-15748 (2005)

 

S.M. Woodley, S. Hamad, J.A. Mejías and C.R.A. Catlow. Properties of small TiO₂, ZrO₂ and HfO₂ nanoparticles Journal of Materials Chemistry. 16(20), 1927-1933 (2006).

 

Calero, S.; Lobato, M. D.; Garcia-Perez, E.; Mejias, J. A.; Lago, S.; Vlugt, T. J. H.; Maesen, T. L. M.; Smit, B.; Dubbeldam, D.  A Coarse-Graining Approach for the Proton Complex in Protonated Aluminosilicates. J. Phys. Chem. B, 110(12), 5838-5841 (2006)