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Rodriguez, José A.

Computed

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Research Profile

Latest Publications

1.
2010

Graciani Jesús; Plata José J.; Sanz Javier Fdez.; Liu Ping; Rodriguez José A.

A theoretical insight into the catalytic effect of a mixed-metal oxide at the nanometer level: The case of the highly active metal/CeOx/TiO2(110) catalysts
J. Chem. Phys. 132, 104703 (2010)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973, USA
2.
2009

Florez Elizabeth; Viñes Francesc; Rodriguez Jose A.; Illas Francesc

Adsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides
J. Chem. Phys. 130, 244706 (2009)
Departamento de Física, Universidad de Chile, Las Palmeras 3425 Ñuñoa, Santiago, Chile
3.
2009

Zanchet Daniela; Rodella Cristiane B.; Lopes Laura J. S.; Logli Marco A.; Vicentini Valéria P.; Wen Wen; Hanson Jonathan C.; Rodriguez José A.

In situ time‐resolved X‐ray diffraction studies of ;Fe2O3 and Cu, Cr‐;Fe2O3 catalysts for the water‐gas shift reaction
AIP Conf. Proc. 1092, 25 (2009)
Brazilian Synchrotron Light Laboratory Síncrotron, CP 6192, 13083‐971, Campinas SP, Brazil;

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All Publications

1.
2010

Graciani Jesús; Plata José J.; Sanz Javier Fdez.; Liu Ping; Rodriguez José A.

A theoretical insight into the catalytic effect of a mixed-metal oxide at the nanometer level: The case of the highly active metal/CeOx/TiO2(110) catalysts
J. Chem. Phys. 132, 104703 (2010)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973, USA
2.
2009

Florez Elizabeth; Viñes Francesc; Rodriguez Jose A.; Illas Francesc

Adsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides
J. Chem. Phys. 130, 244706 (2009)
Departamento de Física, Universidad de Chile, Las Palmeras 3425 Ñuñoa, Santiago, Chile
3.
2009

Zanchet Daniela; Rodella Cristiane B.; Lopes Laura J. S.; Logli Marco A.; Vicentini Valéria P.; Wen Wen; Hanson Jonathan C.; Rodriguez José A.

In situ time‐resolved X‐ray diffraction studies of ;Fe2O3 and Cu, Cr‐;Fe2O3 catalysts for the water‐gas shift reaction
AIP Conf. Proc. 1092, 25 (2009)
Brazilian Synchrotron Light Laboratory Síncrotron, CP 6192, 13083‐971, Campinas SP, Brazil;
4.
2007

Rodriguez J. A.; Viñes F.; Illas F.; Liu P.; Takahashi Y.; Nakamura K.

Adsorption of gold on TiC(001): Au–C interactions and charge polarization
J. Chem. Phys. 127, 211102 (2007)
Departament de Química Física and Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona and Parc Científic de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain;
5.
2007

Graciani J.; Fdez Sanz J.; Asaki T.; Nakamura K.; Rodriguez J. A.

Interaction of oxygen with TiN(001):N↔;O exchange and oxidation process
J. Chem. Phys. 126, 244713 (2007)
Departamento de Química Física, Universidad de Sevilla, E-41012 Sevilla, Spain;
6.
2007

Liu Ping; Rodriguez José A.

Water-gas-shift reaction on metal nanoparticles and surfaces
J. Chem. Phys. 126, 164705 (2007)
Department of Chemistry, Brookhaven National Laboratory, Building 555, Upton, New York 11973
7.
2006

Nambu A.; Graciani J.; Rodriguez J. A.; Wu Q.; Fujita E.; Fdez Sanz J.

N doping of TiO2(110): Photoemission and density-functional studies
J. Chem. Phys. 125, 094706 (2006)
Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973
8.
2005

Wang X.; Rodriguez J. A.; Hanson J. C.; Pérez M.; Evans J.

In situ time-resolved characterization of Au–;CeO2 and AuOx–;CeO2 catalysts during the water-gas shift reaction; Presence of Au and O vacancies in the active phase
J. Chem. Phys. 123, 221101 (2005)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973
9.
2005

Rodriguez J. A.; Liu P.; Gomes J.; Nakamura K.; Viñes F.; Sousa C.; Illas F.

Interaction of oxygen with ZrC(001) and VC(001): Photoemission and first-principles studies
Phys. Rev. B 72, 075427 (2005)
Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973, USA
10.
2005

Rodriguez J. A.; Pérez M.; Evans J.; Liu G.; Hrbek J.

Reaction of SO2 with Au/;CeO2(111); Importance of O vacancies in the activation of gold
J. Chem. Phys. 122, 241101 (2005)
Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973
11.
2005

Viñes F.; Sousa C.; Liu P.; Rodriguez J. A.; Illas F.

A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides
J. Chem. Phys. 122, 174709 (2005)
Departament de Química Física & Centre especial de Recerca en Química Teòrica, Universitat de Barcelona & Parc Científic de Barcelona, C/ Martí i Franquès 1, 08028 Barcelona, Spain;
12.
2005

Wang Xianqin; Hanson Jonathan C.; Rodriguez José A.; Belver Carolina; Fernández-García Marcos

The structural and electronic properties of nanostructured Ce1-x-y;ZrxTbyO2 ternary oxides; Unusual concentration of Tb³⁺ and metal↔;oxygen↔;metal interactions
J. Chem. Phys. 122, 154711 (2005)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973
13.
2004

Liu Ping; Rodriguez José A.; Muckerman James T.

The chemical activity of metal compound nanoparticles: Importance of electronic and steric effects in M8C12(M=Ti, V, Mo) metcars
J. Chem. Phys. 121, 10321 (2004)
Department of Chemistry, Brookhaven National Laboratory, Building 555, Upton, New York 11973;
14.
2004

Wang Xianqin; Hanson Jonathan C.; Liu Gang; Rodriguez José A.; Iglesias-Juez Ana; Fernández-Garcı´a Marcos

The behavior of mixed-metal oxides: Physical and chemical properties of bulk Ce1-x;TbxO2 and nanoparticles of Ce1-x;TbxOy
J. Chem. Phys. 121, 5434 (2004)
Chemistry Department, Brookhaven National Laboratory, Building 555, Upton, New York 11973;
15.
2004

Rodriguez J. A.; Liu P.; Dvorak J.; Jirsak T.; Gomes J.; Takahashi Y.; Nakamura K.

The interaction of oxygen with TiC(001): Photoemission and first-principles studies
J. Chem. Phys. 121, 465 (2004)
Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973;
16.
2004

Rodriguez J. A.; Liu P.; Dvorak J.; Jirsak T.; Gomes J.; Takahashi Y.; Nakamura K.

Adsorption of sulfur on TiC(001): Photoemission and first-principles studies
Phys. Rev. B 69, 115414 (2004)
Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973, USA;
17.
2004

Liu Ping; Rodriguez José A.

Effects of carbon on the stability and chemical performance of transition metal carbides: A density functional study
J. Chem. Phys. 120, 5414 (2004)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973;
18.
2003

Liu Ping; Rodriguez José A.

Interaction of sulfur dioxide with titanium–carbide nanoparticles and surfaces; A density functional study
J. Chem. Phys. 119, 10895 (2003)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973;
19.
2003

Rodriguez José A.; Iglesias-Juez Ana; Liu Gang; Hanson Jonathan C.; Wang Xianqin; Fernández-Garcı´a Marcos

The behavior of mixed-metal oxides: Structural and electronic properties of Ce1-x;CaxO2 and Ce1-x;CaxO2-x;
J. Chem. Phys. 119, 5659 (2003)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973;
20.
2003

Liu Ping; Rodriguez José A.; Hou Hua; Muckerman James T.

Chemical reactivity of metcar Ti8C12, nanocrystal Ti14C13 and a bulk TiC(001) surface: A density functional study
J. Chem. Phys. 118, 7737 (2003)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973;
21.
2003

Liu Ping; Rodriguez José A.; Muckerman James T.; Hrbek Jan

Interaction of CO, O, and S with metal nanoparticles on Au(111): A theoretical study
Phys. Rev. B 67, 155416 (2003)
Department of Chemistry, Brookhaven National Laboratory, Bldg. 555, Upton, New York 11973;
22.
2003

Rodriguez J. A.; Etxeberria A.; Garcı´a J.; Wang L.-Q.; Azad S.; González L.

Electronic and chemical properties of mixed-metal oxides: Adsorption and reaction of NO on SrTiO3(100)
J. Chem. Phys. 118, 6562 (2003)
Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973;
23.
2002

Rodriguez J. A.; Etxeberria A.; González L.; Maiti A.

Structural and electronic properties of PbTiO3,PbZrO3, and PbZr0.5Ti0.5O3: First-principles density-functional studies
J. Chem. Phys. 117, 2699 (2002)
Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973;
24.
2002

Rodriguez José A.; Hrbek Jan; Chang Zhipeng; Dvorak Joseph; Jirsak Tomas; Maiti Amitesh

Importance of O vacancies in the behavior of oxide surfaces: Adsorption of sulfur on TiO2(110)
Phys. Rev. B 65, 235414 (2002)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973;
25.
2002

Yang Zongxian; Wu Ruqian; Rodriguez Jose A.

First-principles study of the adsorption of sulfur on Pt(111): S core-level shifts and the nature of the Pt-S bond
Phys. Rev. B 65, 155409 (2002)
Department of Physics and Astronomy, University of California, Irvine, California 92697-4575
26.
2001

Rodriguez J. A.; Pérez M.; Evans J.; González L.; Jirsak T.; Maiti A.

Reaction of SO2 with pure and metal-doped MgO: Basic principles for the cleavage of S–O bonds
J. Chem. Phys. 115, 10914 (2001)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973;
27.
2001

Rodriguez José A.; Ricart Josep M.; Clotet Anna; Illas Francesc

Density functional studies on the adsorption and decomposition of SO2 on Cu(100)
J. Chem. Phys. 115, 454 (2001)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973;
28.
2001

Rodriguez J. A.; Jirsak T.; Pérez M.; González L.; Maiti A.

Studies on the behavior of mixed-metal oxides: Adsorption of CO and NO on MgO(100), NixMg1-x;O(100), and CrxMg1-x;O(100)
J. Chem. Phys. 114, 4186 (2001)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11953;
29.
2000

Rodriguez José A.; Hrbek Jan; Kuhn Mark; Jirsak Tomas; Chaturvedi Sanjay; Maiti Amitesh

Interaction of sulfur with Pt(111) and Sn/Pt(111): Effects of coverage and metal–metal bonding on reactivity toward sulfur
J. Chem. Phys. 113, 11284 (2000)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973;
30.
2000

Rodriguez José A.; Jirsak Tomas; Sambasivan Sharadha; Fischer Daniel; Maiti Amitesh

Chemistry of NO2 on CeO2 and MgO: Experimental and theoretical studies on the formation of NO3
J. Chem. Phys. 112, 9929 (2000)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973;
31.
2000

Rodriguez José A.; Hanson Jonathan C.; Chaturvedi Sanjay; Maiti Amitesh; Brito Joaquin L.

Phase transformations and electronic properties in mixed-metal oxides: Experimental and theoretical studies on the behavior of NiMoO4 and MgMoO4
J. Chem. Phys. 112, 935 (2000)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973;
32.
1999

Rodriguez José A.; Jirsak Tomas; Chaturvedi Sanjay

Reaction of H2S with MgO(100) and Cu/MgO(100) surfaces: Band-gap size and chemical reactivity
J. Chem. Phys. 111, 8077 (1999)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973;
33.
1999

Bzowski A.; Kuhn M.; Sham T. K.; Rodriguez J. A.; Hrbek J.

Electronic structure of Au-Ag bimetallics: Surface alloying on Ru(001)
Phys. Rev. B 59, 13379 (1999)
Department of Chemistry, The University of Western Ontario, London, Ontario, Canada N6A 5B7;
34.
1999

Rodriguez José A.; Jirsak Tomas; Chaturvedi Sanjay

Reaction of S2 and SO2 with Pd/Rh(111) surfaces: Effects of metal–metal bonding on sulfur poisoning
J. Chem. Phys. 110, 3138 (1999)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973;
35.
1998

Rodriguez José A.; Chaturvedi Sanjay; Jirsak Tomas; Hrbek Jan

Reaction of S2 and H2S with Sn/Pt(111) surface alloys: Effects of metal–metal bonding on reactivity towards sulfur
J. Chem. Phys. 109, 4052 (1998)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973;
36.
1998

Robbert P. S.; Geisler H.; Ventrice C. A.; van Ek J.; Chaturvedi S.; Rodriguez J. A.; Kuhn M.; Diebold U.

Novel electronic and magnetic properties of ultrathin chromium oxide films grown on Pt(111)
J. Vac. Sci. Technol. A 16, 990 (1998)
Department of Physics, University of New Orleans, New Orleans, Louisiana 70148;
37.
1998

Rodriguez José A.; Chaturvedi Sanjay; Kuhn Mark

The adsorption of sulfur on Rh(111) and Cu/Rh(111) surfaces
J. Chem. Phys. 108, 3064 (1998)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973;
38.
1997

Rodriguez J. A.; Chaturvedi S.; Kuhn M.; van Ek J.; Diebold U.; Robbert P. S.; Geisler H.; Ventrice C. A.

H2S adsorption on chromium, chromia, and gold/chromia surfaces: Photoemission studies
J. Chem. Phys. 107, 9146 (1997)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973
39.
1997

Li S. Y.; Rodriguez J. A.; Hrbek J.; Huang H. H.; Xu G.-Q.

Reaction of hydrogen with O/Ru(001) and RuOx films: Formation of hydroxyl and water
J. Vac. Sci. Technol. A 15, 1692 (1997)
Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973
40.
1997

Rodriguez José A.; Kuhn Markus

Interactions between sulfur and platinum in bimetallic surfaces: Reaction of S2 with Pt–Al alloys
J. Vac. Sci. Technol. A 15, 1608 (1997)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973
41.
1996

Rodriguez José A.; Kuhn Markus

Interaction of sulfur and bimetallic surfaces: Fe‐promoted sulfidation of Mo(110)
J. Vac. Sci. Technol. A 14, 1609 (1996)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973
42.
1995

Kuhn Markus; Rodriguez José A.

Adsorption of sulfur on bimetallic surfaces: Formation of copper sulfides on Pt(111) and Ru(001)
J. Vac. Sci. Technol. A 13, 1569 (1995)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973
43.
1995

Rodriguez José A.; Kuhn Markus

Chemical and electronic properties of Pt in bimetallic surfaces: Photoemission and CO‐chemisorption studies for Zn/Pt(111)
J. Chem. Phys. 102, 4279 (1995)
Department of Chemistry, Brookhaven National Laboratory, Upton, New York 11973
44.
1994

Rodriguez José A.; Hrbek Jan

Chemical properties of Zn on Ru(001): Coadsorption with Cs, O, Cu, and Au
J. Vac. Sci. Technol. A 12, 2153 (1994)
Chemistry Department, Brookhaven National Laboratory, P.O. Box 5000, Upton, New York 11973‐5000;
45.
1994

Rodriguez José A.; Hrbek Jan

Decomposition of NO2 on metal surfaces: Oxidation of Ag, Zn, and Cu films
J. Vac. Sci. Technol. A 12, 2140 (1994)
Chemistry Department 555, Brookhaven National Laboratory, P. O. Box 5000, Upton, New York 11973‐5000;
46.
1993

Rodriguez J. A.; Hrbek J.; Kuhn M.; Sham T. K.

Electronic and chemical properties of Li–Au and Cs–Au films on Ru(001)
J. Vac. Sci. Technol. A 11, 2029 (1993)
Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973
47.
1993

Rodriguez José A.; Hrbek Jan

Photoemission studies of zinc‐noble metal alloys; Zn–Cu, Zn–Ag, and Zn–Au films on Ru(001)
J. Vac. Sci. Technol. A 11, 1998 (1993)
Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973
48.
1992

Rodriguez José A.; Hrbek Jan

Metal–metal bonding on surfaces; Zn–Au on Ru(001)
J. Chem. Phys. 97, 9427 (1992)
Chemistry Department, Brookhaven National Laboratory, Upton, New York 11973

Co-authors

Co-publications
12

Liu, Ping
12

Hrbek, Jan
10

Jirsak, Tomas
8

Chaturvedi, Sanjay
7

Maiti, Amitesh
6

Hanson, Jonathan C.
5

Illas, Francesc
5

Nakamura, Kazutaka G.
4

Viñes, Francesc
4

Wang, Xianqin
4

Pérez, M
4

González, L
3

Gomes, José A. N. F.
3

Graciani, Jesús
3

Dvorak, Joseph