J. Sanz

发表

N Doping of Rutile TiO2 (110) Surface. A Theoretical DFT Study

J. Rodríguez, J. Graciani, José L. Rodríguez, 2008 .

N doping of TiO2(110): photoemission and density-functional studies.

E. Fujita, A. Nambu, J. Rodríguez, 2006, The Journal of chemical physics.

Role of vacancies in the structural stability of α-TiO: a first-principles study based on density-functional calculations

A. Márquez, J. Graciani, J. Sanz, 2005 .

Relaxation of the (001) surface in binary Sc, Ti and V nitrides: a first principles density functional study

J. Graciani, J. Sanz, N. C. Hernández, 2003 .

A First Principles Density Functional Study of Au Deposition on TiN (001) Surface

J. Sanz, N. C. Hernández, 2001 .

High Water−Gas Shift Activity in TiO2(110) Supported Cu and Au Nanoparticles: Role of the Oxide and Metal Particle Size

Ping Liu, J. Hrbek, Jaime Evans, 2009 .

Nature of the Mixed-Oxide Interface in Ceria–Titania Catalysts: Clusters, Chains, and Nanoparticles

J. Fierro, E. Stach, J. Rodríguez, 2013 .

Cu, Ag and Au atoms deposited on the α-Al2O3(0001) surface: a comparative density functional study

A. Márquez, J. Graciani, J. Sanz, 2005 .

V@Au12-: an improved novel catalyst for CO oxidation?

J. Graciani, J. Sanz, J. Oviedo, 2006, The journal of physical chemistry. B.

Ab initio compact group model potentials for describing environment effects in cluster calculations

J. Sanz, N. Cruz Hernández, 1999 .

Designing a new generation of catalysts: Water gas shift reaction example

J. Graciani, J. Sanz, 2015 .

High catalytic activity of Au/CeOx/TiO2(110) controlled by the nature of the mixed-metal oxide at the nanometer level

J. Park, J. Hrbek, P. Liu, 2009, Proceedings of the National Academy of Sciences.

Unravelling the origin of the high-catalytic activity of supported Au: a density-functional theory-based interpretation.

J. Rodríguez, J. Sanz, N. C. Hernández, 2006, Journal of the American Chemical Society.

Density functional theory study of Co, Rh, and Ir atoms deposited on the α-Al2O3(0001) surface

F. Illas, J. Gomes, A. Márquez, 2004 .

Adsorption of prototypical amino acids on silica: Influence of the pre-adsorbed water multilayer

A. Márquez, J. Graciani, J. Sanz, 2016 .

Ceria(100) Nanotubes with Negative Strain Energy: A First-Principles Prediction

A. Márquez, J. Plata, J. Sanz, 2012 .

When ruthenia met titania: achieving extraordinary catalytic activity at low temperature by nanostructuring of oxides.

D. Stacchiola, J. Rodríguez, J. Graciani, 2015, Physical chemistry chemical physics : PCCP.

Metal Sintering in Rh/Al 2 O 3 Catalysts Followed by HREM, 1 H NMR, and H 2 Chemisorption

C. López-Cartes, J. Guil, A. R. Paniego, 2001 .

Ab initio systematic determination of the t–J effective Hamiltonian parameters for superconducting Cu-oxides

F. Illas, J. Malrieu, C. Calzado, 1999 .

Connecting Experimental Synthetic Variables with the Microstructure and Electronic Properties of Doped Ferroelectric Oxides Using High-Throughput Frameworks

S. Cuesta-López, A. Márquez, J. Plata, 2020 .

Determining the behavior of RuO(x) nanoparticles in mixed-metal oxides: structural and catalytic properties of RuO2/TiO2(110) surfaces.

Ping Liu, J. Rodríguez, Fan Yang, 2011, Angewandte Chemie.

Frequency dependent hyperpolarizabilities with application to formaldehyde and methyl fluoride

N. Handy, R. Amos, J. Rice, 1990 .

Changing the physical and chemical properties of titanium oxynitrides TiN 1-x O x by changing the composition

S. Hamad, J. Graciani, J. Sanz, 2009 .

CO oxidation on inverse CeO(x)/Cu(111) catalysts: high catalytic activity and ceria-promoted dissociation of O2.

J. Hrbek, J. Rodríguez, Fan Yang, 2011, Journal of the American Chemical Society.

Methanol and Water Dissociation on TiO2 (110): The Role of Surface Oxygen

J. Sanz, J. Oviedo, R. Sánchez-de-Armas, 2008 .

Carbon Doping of the TiO2 (110) Rutile Surface. A Theoretical Study Based on DFT

J. Graciani, J. Sanz, Y. Ortega, 2009 .

Classical molecular dynamics simulations of gold clusters deposited on rutile TiO2(1 1 0) surface

J. Sanz, N. C. Hernández, 2007 .

First principles simulations of Cu and Au deposition on α-Al2O3 (0 0 0 1) surface

J. Sanz, N. C. Hernández, 2004 .

Atomistic simulations of Cu deposition on the α-Al2O3 (0001) surface

J. Sanz, N. C. Hernández, 2004 .

Local character of magnetic coupling in ionic solids

F. Illas, J. Malrieu, I. P. R. Moreira, 1999 .

Adsorption Energetics of NO and CO on Pt(111)

Hong Yang, J. Whitten, J. Sanz, 1999 .

Accurate ab initio determination of magnetic interactions and hopping integrals in La2−xSrxCuO4 systems

J. Malrieu, C. Calzado, J. Sanz, 2000 .

Electronic charge transfer between ceria surfaces and gold adatoms: a GGA+U investigation.

N. D. de Leeuw, J. Sanz, N. C. Hernández, 2009, Physical chemistry chemical physics : PCCP.

Redox properties of gold-substituted zirconia surfaces

N. H. Leeuw, J. Sanz, N. C. Hernández, 2009 .

High Ampacity Carbon Nanotube Materials

Javier Pozuelo, Juan Baselga, Javier Sanz, 2019, Nanomaterials.

Ab initio compact group model potentials for describing environment effects in cluster calculations

Norge Cruz Hernández, Javier Fdez. Sanz, J. Sanz, 1999, J. Comput. Chem..

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.

Ping Liu, J. Rodríguez, J. Graciani, 2010, The Journal of chemical physics.

High-throughput screening of the thermoelastic properties of ultra-high temperature ceramics

P. Nath, A. M'arquez, J. Plata, 2020, 2011.05225.

Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3.

C. Zicovich-Wilson, A. Márquez, J. Graciani, 2011, Journal of chemical theory and computation.

Electron Mobility via Polaron Hopping in Bulk Ceria: A First-Principles Study

Jose J. Plata, Javier Fdez. Sanz, Antonio M. Márquez, 2013 .

Study of the TiSi interface formed by Ti deposition on a clean Si (100) surface: A periodic DFT study

Rafael Añez, J. Sanz, M. San-Miguel, 2012 .

Role of the Si–Si bond stability in the first stages of Ti diffusion on a Si(1 1 1) 2 × 1 surface. A periodic DFT study

A. Sierraalta, Rafael Añez, J. Sanz, 2013 .

Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)

F. Illas, J. Gomes, N. Harrison, 2002 .

First-principles study of nickel complex with 1,3-dithiole-2-thione-4,5-dithiolate ligands as model photosensitizers

J. Sanz, L. W. Paes, A. Márquez, 2017, Theoretical Chemistry Accounts.

Coumarin derivatives for dye sensitized solar cells: a TD-DFT study.

J. Sanz, J. Oviedo, R. Sánchez-de-Armas, 2012, Physical chemistry chemical physics : PCCP.

Analysis of the variables that modify the robustness of Ti-SiO2 catalysts for alkene epoxidation: Role of silylation, deactivation and potential solutions

A. Márquez, J. Odriozola, J. Plata, 2018, Molecular Catalysis.

Importance of the metal-oxide interface in catalysis: in situ studies of the water-gas shift reaction by ambient-pressure X-ray photoelectron spectroscopy.

Stefano Agnoli, Zhi Liu, Ping Liu, 2013, Angewandte Chemie.

Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension

A. Márquez, J. Sanz, J. Guitián, 2017, Theoretical Chemistry Accounts.

Connecting Experimental Synthetic Variables with the Microstructure and Electronic Properties of Doped Ferroelectric Perovskites for Solar Cell Applications Using High-Throughput Frameworks

S. Cuesta-López, A. Márquez, J. Plata, 2020, Acta Materialia.

N2O decomposition on TiO2 (110) from dynamic first-principles calculations.

J. Sanz, J. Oviedo, 2005, Journal of Physical Chemistry B.

Methanol Adsorption and Dissociation on TiO2(110) from First Principles Calculations

J. Sanz, J. Oviedo, M. Miguel, 2007 .

Charge state of metal atoms on oxide supports: a systematic study based on simulated infrared spectroscopy and density functional theory

A. Márquez, J. Graciani, J. Sanz, 2010 .

Adsorption of Pd Atoms and Dimers on the TiO2 (110) Surface: A First Principles Study

A. Márquez, J. Sanz, 2007 .

Interaction of Pd with α-Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates

F. Illas, J. Gomes, A. Márquez, 2002 .

Advanced self-healing asphalt composites in the pavement performance field: mechanisms at the nano level and new repairing methodologies.

Yahya Agzenai, Javier Pozuelo, Javier Sanz, 2015, Recent patents on nanotechnology.

Communication: improving the density functional theory+U description of CeO2 by including the contribution of the O 2p electrons.

A. Márquez, J. Plata, J. Sanz, 2012, The Journal of chemical physics.

Electronic structure and adsorption geometry of Pt and Pd metal complexes with 1,3-dithiole-2-thione-4,5-dithiolate ligand on TiO2(101) surface from first-principles calculations

A. G. Bernardo da Cruz, A. Márquez, J. Sanz, 2019, Theoretical Chemistry Accounts.

Gold Nanoparticles on Yttrium Modified Titania: Support Properties and Catalytic Activity

A. Márquez, M. Centeno, F. Romero-Sarria, 2011 .

Molecular dynamics simulations of Na deposition on the TiO2(110) surface

C. Calzado, J. Sanz, M. Miguel, 1998 .

The constrained space orbital variation analysis for periodic ab initio calculations.

C. Zicovich-Wilson, J. Sanz, N. Cruz Hernández, 2006, The Journal of chemical physics.

On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111).

Konstantin M. Neyman, F. Illas, N. D. de Leeuw, 2009, The Journal of chemical physics.

First-Principles Investigation of Hydroxylated Monoclinic HfO2 Surfaces

C. Musgrave, A. B. Mukhopadhyay, J. Sanz, 2006 .

Effect of interface structure on the Ru on HfO2 work function

C. Musgrave, A. B. Mukhopadhyay, J. Sanz, 2010 .

First-Principles Investigation of the Structure, Energetics, and Electronic Properties of Ru/HfO2 Interfaces

C. Musgrave, A. B. Mukhopadhyay, J. Sanz, 2007 .

Molecular modification of coumarin dyes for more efficient dye sensitized solar cells.

J. Sanz, M. San-Miguel, J. Oviedo, 2012, The Journal of chemical physics.

Photo-Sensitizing Thin-Film Ferroelectric Oxides Using Materials Databases and High-Throughput Calculations

S. Cuesta-López, A. Márquez, J. Plata, 2019, Journal of Materials Chemistry A.

Effects of the capping ligands, linkers and oxide surface on the electron injection mechanism of copper sulfide quantum dot-sensitized solar cells.

A. Márquez, J. Plata, J. Sanz, 2017, Physical chemistry chemical physics : PCCP.

Ab Initio SCF-Mo Study of the Chemisorption of Methane on Al and La Oxide Surfaces

M. Capitán, A. Márquez, J. Odriozola, 1995 .

DFTversus CI determination of the electron-transfer matrix element in some case examples

Javier Fdez. Sanz, C. Calzado, Carmen J. Calzado, 2000 .

Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO2 surface

C. Calzado, J. Sanz, N. C. Hernández, 2008 .

Real-Time TD-DFT Simulations in Dye Sensitized Solar Cells: The Electronic Absorption Spectrum of Alizarin Supported on TiO2 Nanoclusters.

P. Ordejón, M. Pruneda, J. Sanz, 2010, Journal of chemical theory and computation.

Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on TiO2 (110). A Density Functional Study

A. Márquez, J. Plata, J. Sanz, 2009 .

Adsorption and activation of CO2 on Pt/CeOx/TiO2(110): Role of the Pt-CeOx interface

J. Rodríguez, S. Senanayake, I. Waluyo, 2021 .

Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces

J. Plata, J. Sanz, V. Collico, 2013, Theoretical Chemistry Accounts.

A first principles study of Pd deposition on the TiO2(1 1 0) surface

A. Márquez, J. Sanz, N. C. Hernández, 2000 .

Transport Properties in the CeO2–x(111) Surface: From Charge Distribution to Ion-Electron Collaborative Migration

A. Márquez, J. Plata, J. Sanz, 2013 .

Direct vs Indirect Mechanisms for Electron Injection in Dye-Sensitized Solar Cells

J. Sanz, J. Oviedo, R. Sánchez-de-Armas, 2011 .

Effect of dispersion correction on the Au(1 1 1)-H2O interface: a first-principles study.

Roger Nadler, Javier Fdez Sanz, J. Sanz, 2012, The Journal of chemical physics.

Coverage and charge dependent adsorption of butanethiol on the Au(1 1 1) surface: A density functional theory study

J. Sanz, R. Nadler, R. Sánchez-de-Armas, 2011 .

Simulating the optical properties of CdSe clusters using the RT-TDDFT approach

Javier Fdez. Sanz, Roger Nadler, J. Sanz, 2013, Theoretical Chemistry Accounts.

Density Functional Theory Study of the Interaction of Cu, Ag, and Au Atoms with the Regular CeO2 (111) Surface

F. Illas, M. Branda, J. Sanz, 2010 .

Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin–orbit coupling effects

A. Márquez, J. Sanz, Laura C. Pacheco, 2017, Theoretical Chemistry Accounts.

Understanding Acetaldehyde Thermal Chemistry on the TiO2 (110) Rutile Surface: From Adsorption to Reactivity

A. Márquez, J. Plata, J. Sanz, 2011 .

Structural Defects in W-Doped TiO2 (101) Anatase Surface: Density Functional Study

A. Márquez, J. Plata, J. Sanz, 2011 .

Direct vs. indirect mechanisms for electron injection in DSSC: Catechol and alizarin

J. Sanz, M. San-Miguel, J. Oviedo, 2011 .

Making Photo-selective TiO2 Materials by Cation–Anion Codoping: From Structure and Electronic Properties to Photoactivity

M. Fernández-García, G. Colón, A. Márquez, 2012 .

Ba adsorption on the TiO2 (110) surface. A density functional study

J. Sanz, J. Oviedo, M. Miguel, 2006 .

A periodic Hartree–Fock study of Na adsorption on the TiO2 (110) rutile surface

C. Zicovich-Wilson, J. Sanz, 1999 .

(110) Surfaces: Insights from Quantum Calculations

J. Sanz, J. Oviedo, M. Miguel, 2009 .

First Principles Study of Cu Atoms Deposited on the α-Al2O3(0001) Surface

J. Sanz, N. C. Hernández, 2002 .

Surface oxygen vacancies in gold based catalysts for CO oxidation

A. Márquez, M. Centeno, F. Romero-Sarria, 2014 .

Nitrogen/gold codoping of the TiO2(101) anatase surface. A theoretical study based on DFT calculations.

E. Menéndez-Proupin, J. Graciani, J. Sanz, 2011, Physical chemistry chemical physics : PCCP.

CO oxidation on inverse CeO(x)/Cu(111) catalysts: high catalytic activity and ceria-promoted dissociation of O2.

J. Hrbek, J. Rodríguez, Fan Yang, 2011, Journal of the American Chemical Society.

Unraveling the Nature of the Oxide−Metal Interaction in Ceria-Based Noble Metal Inverse Catalysts

J. Graciani, A. Vidal, José L. Rodríguez, 2014 .

Understanding the Interplay of Dopants, Interfaces, and Anionic Conductivity in Doped Ceria/Zirconia Heteroepitaxial Structures

A. Márquez, J. Plata, J. Sanz, 2014 .

Density Functional Theory Study of the Interaction of Cu, Ag, and Au Atoms with the Regular CeO2 (111) Surface

F. Illas, M. Branda, J. Sanz, 2010 .

Ab initio evaluations of the He solubility in liquid Li

A. Hassanein, J. Sanz, L. Sedano, 2005 .