Publications

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  A New Type of Strong Metal-Support Interaction and the Production of H-2 through the Transformation of Water on Pt/CeO2(111) and Pt/CeOx/TiO2(110) Catalysts: Journal of the American Chemical Society 2012

  DOI: 10.1021/ja302070k
  Bruix, Albert and Rodriguez, Jose A. and Ramirez, Pedro J. and Senanayake, Sanjaya D. and Evans, Jaime and Park, Joon B. and Stacchiola, Dario and Liu, Ping and Hrbek, Jan and Illas, Francesc, (2012). "A New Type of Strong Metal-Support Interaction and the Production of H-2 through the Transformation of Water on Pt/CeO2(111) and Pt/CeOx/TiO2(110) Catalysts", Journal of the American Chemical Society, vol. 134, no. 21, pp. 8968-8974
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  Activation of noble metals on metal-carbide surfaces: novel catalysts for CO oxidation, desulfurization and hydrogenation reactions: Physical Chemistry Chemical Physics 2012

  DOI: 10.1039/c1cp22738f
  Rodriguez, Jose A. and Illas, Francesc, (2012). "Activation of noble metals on metal-carbide surfaces: novel catalysts for CO oxidation, desulfurization and hydrogenation reactions", Physical Chemistry Chemical Physics, vol. 14, no. 2, pp. 427-438
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  A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen transport: Journal of Physics-Condensed Matter 2011

  DOI: 334215 10.1088/0953-8984/23/33/334215
  Demiroglu, I. and Stradi, D. and Illas, F. and Bromley, S. T., (2011). "A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen transport", Journal of Physics-Condensed Matter, vol. 23, no. 33
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  Adsorption of Xe atoms on the TiO(2)(110) surface: A density functional study: Surface Science 2010

  DOI: 10.1016/j.susc.2009.12.009
  Gomes, J. R. B. and Ramalho, J. P. P. and Illas, F., (2010). "Adsorption of Xe atoms on the TiO(2)(110) surface: A density functional study", Surface Science, vol. 604, no. 3-4, pp. 428-434
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  Adsorption, Oxidation State, and Diffusion of Pt Atoms on the CeO(2)(111) Surface: Journal of Physical Chemistry C 2010

  DOI: 10.1021/jp104490k
  Bruix, A. and Neyman, K. M. and Illas, F., (2010). "Adsorption, Oxidation State, and Diffusion of Pt Atoms on the CeO(2)(111) Surface", Journal of Physical Chemistry C, vol. 114, no. 33, pp. 14202-14207
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  Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids: Physical Review Letters 2010

  DOI: 175503 10.1103/PhysRevLett.104.175503
  Zwijnenburg, M. A. and Illas, F. and Bromley, S. T., (2010). "Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids", Physical Review Letters, vol. 104, no. 17
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  Coverage Dependence of the Structure of Acrolein Adsorbed on Ag(111): Journal of Physical Chemistry Letters 2010

  DOI: 10.1021/jz100792m
  Ferullo, R. and Branda, M. M. and Illas, F., (2010). "Coverage Dependence of the Structure of Acrolein Adsorbed on Ag(111)", Journal of Physical Chemistry Letters, vol. 1, no. 17, pp. 2546-2549
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  Density Functional Theory Study of the Interaction of Cu, Ag, and Au Atoms with the Regular CeO(2) (111) Surface: Journal of Physical Chemistry C 2010

  DOI: 10.1021/jp910782r
  Branda, M. M. and Hernandez, N. C. and Sanz, J. F. and Illas, F., (2010). "Density Functional Theory Study of the Interaction of Cu, Ag, and Au Atoms with the Regular CeO(2) (111) Surface", Journal of Physical Chemistry C, vol. 114, no. 4, pp. 1934-1941
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  Density functional study of CO and NO adsorption on Ni-doped MgO(100): Journal of Chemical Physics 2010

  DOI: 104701 10.1063/1.3340506
  Valero, R. and Gomes, J. R. B. and Truhlar, D. G. and Illas, F., (2010). "Density functional study of CO and NO adsorption on Ni-doped MgO(100)", Journal of Chemical Physics, vol. 132, no. 10
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  Descriptors controlling the catalytic activity of metallic surfaces toward water splitting: Journal of Catalysis 2010

  DOI: 10.1016/j.jcat.2010.09.007
  Fajin, J. L. C. and Cordeiro, Mnds and Illas, F. and Gomes, J. R. B., (2010). "Descriptors controlling the catalytic activity of metallic surfaces toward water splitting", Journal of Catalysis, vol. 276, no. 1, pp. 92-100
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  Desulfurization Reactions on Surfaces of Metal Carbides: Photoemission and Density-Functional Studies: Topics in Catalysis 2010

  DOI: 10.1007/s11244-010-9452-5
  Rodriguez, J. A. and Liu, P. and Takahashi, Y. and Nakamura, K. and Vines, F. and Illas, F., (2010). "Desulfurization Reactions on Surfaces of Metal Carbides: Photoemission and Density-Functional Studies", Topics in Catalysis, vol. 53, no. 5-6, pp. 393-402
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  Active Sites for H(2) Adsorption and Activation in Au/TiO(2) and the Role of the Support: Journal of Physical Chemistry A 2009

  DOI: 10.1021/jp808271y
  Boronat, M. and Illas, F. and Corma, A., (2009). "Active Sites for H(2) Adsorption and Activation in Au/TiO(2) and the Role of the Support", Journal of Physical Chemistry A, vol. 113, no. 16, pp. 3750-3757
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  Adsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides: Journal of Chemical Physics 2009

  DOI: 244706 10.1063/1.3158620
  Florez, E. and Vines, F. and Rodriguez, J. A. and Illas, F., (2009). "Adsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides", Journal of Chemical Physics, vol. 130, no. 24
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  Approaching nanoscale oxides: models and theoretical methods: Chemical Society Reviews 2009

  DOI: 10.1039/b806400h
  Bromley, S. T. and Moreira, I. D. R. and Neyman, K. M. and Illas, F., (2009). "Approaching nanoscale oxides: models and theoretical methods", Chemical Society Reviews, vol. 38, no. 9, pp. 2657-2670
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  Chemical Bonding and Electronic and Magnetic Structure in LaOFeAs: Journal of the American Chemical Society 2009

  DOI: 10.1021/ja808519y
  Wojdel, J. C. and Moreira, I. D. R. and Illas, F., (2009). "Chemical Bonding and Electronic and Magnetic Structure in LaOFeAs", Journal of the American Chemical Society, vol. 131, no. 3, pp. 906-+
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  Critical Size for O(2) Dissociation by Au Nanoparticles: Chemphyschem 2009

  DOI: 10.1002/cphc.200800702
  Roldan, A. and Gonzalez, S. and Ricart, J. M. and Illas, F., (2009). "Critical Size for O(2) Dissociation by Au Nanoparticles", Chemphyschem, vol. 10, no. 2, pp. 348-351
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  Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites: Journal of Physical Chemistry C 2009

  DOI: 10.1021/jp8094352
  Castellani, N. J. and Branda, M. A. and Neyman, K. M. and Illas, F., (2009). "Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites", Journal of Physical Chemistry C, vol. 113, no. 12, pp. 4948-4954
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  Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals: Physical Review B 2009

  DOI: 245129 10.1103/PhysRevB.79.245129
  Rivero, P. and Moreira, I. D. R. and Scuseria, G. E. and Illas, F., (2009). "Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals", Physical Review B, vol. 79, no. 24
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  Desulfurization of Thiophene on Au/TiC(001): Au-C Interactions and Charge Polarization: Journal of the American Chemical Society 2009

  DOI: 10.1021/ja901522a
  Rodriguez, J. A. and Liu, P. and Takahashi, Y. and Nakamura, K. and Vines, F. and Illas, F., (2009). "Desulfurization of Thiophene on Au/TiC(001): Au-C Interactions and Charge Polarization", Journal of the American Chemical Society, vol. 131, no. 24, pp. 8595-8602
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  A systematic density functional study of ordered sulfur overlayers on Cu(111) and Ag(111): Influence of the adsorbate coverage: Surface Science 2008

  DOI: 10.1016/j.susc.2007.12.028
  May, M. and Gonzalez, S. and Illas, F., (2008). "A systematic density functional study of ordered sulfur overlayers on Cu(111) and Ag(111): Influence of the adsorbate coverage", Surface Science, vol. 602, no. 4, pp. 906-913
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  Ab initio computational models in materials science: A common playground for surface chemistry and solid-state physics: Chemical Engineering Communications 2008

  DOI: 10.1080/00986440801967338
  Illas, F., (2008). "Ab initio computational models in materials science: A common playground for surface chemistry and solid-state physics", Chemical Engineering Communications, vol. 195, no. 11, pp. 1465-1476
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  Atomic and Electronic Structure of Cerium Oxide Stepped Model Surfaces: Journal of Physical Chemistry C 2008

  DOI: 10.1021/jp806066g
  Branda, M. M. and Loschen, C. and Neyman, K. M. and Illas, F., (2008). "Atomic and Electronic Structure of Cerium Oxide Stepped Model Surfaces", Journal of Physical Chemistry C, vol. 112, no. 45, pp. 17643-17651
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  Azomethane decomposition catalyzed by Pt(111): An example of anti-Bronsted-Evans-Polanyi behavior: Journal of Physical Chemistry C 2008

  DOI: 10.1021/jp0766353
  Gomes, J. R. B. and Bofill, J. M. and Illas, F., (2008). "Azomethane decomposition catalyzed by Pt(111): An example of anti-Bronsted-Evans-Polanyi behavior", Journal of Physical Chemistry C, vol. 112, no. 4, pp. 1072-1080
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  Catalyst size matters: Tuning the molecular mechanism of the water-gas shift reaction on titanium carbide based compounds: Journal of Catalysis 2008

  DOI: 10.1016/j.jcat.2008.09.011
  Vines, F. and Rodriguez, J. A. and Liu, P. and Illas, F., (2008). "Catalyst size matters: Tuning the molecular mechanism of the water-gas shift reaction on titanium carbide based compounds", Journal of Catalysis, vol. 260, no. 1, pp. 103-112
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  Density functional calculations of Pd nanoparticles using a plane-wave method: Journal of Physical Chemistry A 2008

  DOI: 10.1021/jp8014854
  Vines, F. and Illas, F. and Neyman, K. M., (2008). "Density functional calculations of Pd nanoparticles using a plane-wave method", Journal of Physical Chemistry A, vol. 112, no. 38, pp. 8911-8915
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  Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk: Theoretical Chemistry Accounts 2008

  DOI: 10.1007/s00214-008-0423-x
  Roldan, A. and Vines, F. and Illas, F. and Ricart, J. M. and Neyman, K. M., (2008). "Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk", Theoretical Chemistry Accounts, vol. 120, no. 4-6, pp. 565-573
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  Density functional studies of model cerium oxide nanoparticles: Physical Chemistry Chemical Physics 2008

  DOI: 10.1039/b805904g
  Loschen, C. and Migani, A. and Bromley, S. T. and Illas, F. and Neyman, K. M., (2008). "Density functional studies of model cerium oxide nanoparticles", Physical Chemistry Chemical Physics, vol. 10, no. 37, pp. 5730-5738
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  Dependence of charge transfer reorganization energy on carrier localisation in organic molecular crystals: Physical Chemistry Chemical Physics 2008

  DOI: 10.1039/b713688a
  Bromley, S. T. and Illas, F. and Mas-Torrent, M., (2008). "Dependence of charge transfer reorganization energy on carrier localisation in organic molecular crystals", Physical Chemistry Chemical Physics, vol. 10, no. 1, pp. 121-127
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  Dissociation of SO(2) on Au/TiC(001): Effects of Au-C interactions and charge polarization: Angewandte Chemie-International Edition 2008

  DOI: 10.1002/anie.200801027
  Rodriguez, J. A. and Liu, P. and Vines, F. and Illas, F. and Takahashi, Y. and Nakamura, K., (2008). "Dissociation of SO(2) on Au/TiC(001): Effects of Au-C interactions and charge polarization", Angewandte Chemie-International Edition, vol. 47, no. 35, pp. 6685-6689
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  All electron versus pseudopotentials in ab initio chemisorption cluster model calculations

  DOI: 10.1063/1.460032
  Francesc Illas, Paul S. Bagus, 1991, 'All electron versus pseudopotentials in ab initio chemisorption cluster model calculations', The Journal of Chemical Physics, vol. 94, no. 2, p. 1236
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  An ab initio cluster model study of the magnetic coupling in KNiF3

  DOI: 10.1063/1.466769
  Jordi Casanovas, Francesc Illas, 1994, 'An ab initio cluster model study of the magnetic coupling in KNiF3', The Journal of Chemical Physics, vol. 100, no. 11, p. 8257
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  Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory

  DOI: 10.1103/PhysRevLett.79.1539
  Richard Martin, Francesc Illas, 1997, 'Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory', Physical Review Letters, vol. 79, no. 8, pp. 1539-1542
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  Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids

  DOI: 10.1103/PhysRevLett.104.175503
  Martijn A. Zwijnenburg, Francesc Illas, Stefan T. Bromley, 2010, 'Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids', Physical Review Letters, vol. 104, no. 17
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  Can corundum be described as an ionic oxide?

  DOI: 10.1063/1.465825
  Carmen Sousa, Francesc Illas, Gianfranco Pacchioni, 1993, 'Can corundum be described as an ionic oxide?', The Journal of Chemical Physics, vol. 99, no. 9, p. 6818
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  FEATURES AND CATALYTIC PROPERTIES OF RhCu: A REVIEW

  DOI: 10.1142/9789814340793_0020
  SILVIA GONZALEZ, CARMEN SOUSA, FRANCESC ILLAS, 2011, 'FEATURES AND CATALYTIC PROPERTIES OF RhCu: A REVIEW', Condensed Matter Theories (Volume 25) - Proceedings of the 33rd International Workshop, pp. 250-260
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  Theoretical Aspects of Heterogeneous Catalysis: Applications of Density Functional Methods

  DOI: 10.1002/chin.200537217
  Konstantin M. Neyman, Francesc Illas, 2005, 'Theoretical Aspects of Heterogeneous Catalysis: Applications of Density Functional Methods', ChemInform, vol. 36, no. 37

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