Javier Fernández Sanz

Catedrático de Universidad
sanz@us.es
Área de conocimiento: Química Física
Departamento: Química Física
Grupo: QUÍMICA TEÓRICA (FQM-132)
Prog. doctorado: Programa de Doctorado en Química Teórica y Modelización Computacional(2011)
Tipo Año Título Fuente
Artículo2021 Adsorption and activation of CO2 on Pt/CeOx/TiO2(110): role of the Pt-CeOx interface SURFACE SCIENCE
Artículo2021 Catalytic activity of PtCu intermetallic compound for CO oxidation: a theoretical insight CATALYSIS TODAY
Artículo2021 Connecting experimental synthetic variables with the microstructure and electronic properties of doped ferroelectric perovskites for solar cell applications using high-throughput frameworks ACTA MATERIALIA
Artículo2021 High-throughput screening of the thermoelastic properties of ultrahigh-temperature ceramics. ACS APPLIED MATERIALS & INTERFACES
Artículo2021 Understanding the active sites of boron nitride for CWPO: An experimental and computational approach CHEMICAL ENGINEERING JOURNAL
Artículo2019 Comprehensive Experimental and Theoretical Study of the CO plus NO Reaction Catalyzed by Au/Ni Nanoparticles ACS CATALYSIS
Corrección2019 Correction: Comprehensive Experimental and Theoretical Study of the CO+NO Reaction Catalyzed by Au/Ni Nanoparticles (ACS Catalysis (2019) 9:6 (4919-4929) DOI: 10.1021/acscatal.8b05154) ACS CATALYSIS
Artículo2019 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 THEORETICAL CHEMISTRY ACCOUNTS
Artículo2019 Nanoimaging of Organic Charge Retention Effects: Implications for Nonvolatile Memory, Neuromorphic Computing, and High Dielectric Breakdown Devices ACS APPLIED NANO MATERIALS
Artículo2019 Photo-sensitizing thin-film ferroelectric oxides using materials databases and high-throughput calculations JOURNAL OF MATERIALS CHEMISTRY A
Artículo2019 Understanding the Photocatalytic Properties of Pt/CeOx/TiO2: Structural Effects on Electronic and Optical Properties CHEMPHYSCHEM
Artículo2019 Water-Gas Shift Reaction on K/Cu(111) and Cu/K/TiO2(110) Surfaces: Alkali Promotion of Water Dissociation and Production of H2 ACS CATALYSIS
Artículo2018 Adsorption of Prototypical Asphaltenes on Silica: First-Principles DFT Simulations Including Dispersion Corrections JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2018 Analysis of the variables that modify the robustness of Ti-SiO2 catalysts for alkene epoxidation: Role of silylation, deactivation and potential solutions MOLECULAR CATALYSIS
Artículo2018 Graphene Translucency and Interfacial Interactions in the Gold/Graphene/SiC System JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Artículo2018 Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2-Y2O3: an example of catalyst design PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2018 TiO2 nanotubes sensitized with CdSe quantum dots THEORETICAL CHEMISTRY ACCOUNTS
Artículo2017 Ag2S Quantum Dot-Sensitized Solar Cells by First Principles: The Effect of Capping Ligands and Linkers JOURNAL OF PHYSICAL CHEMISTRY A
Artículo2017 Critical Role of Oxygen in Silver-Catalyzed Glaser-Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles ACS CATALYSIS
Artículo2017 Effects of the capping ligands, linkers and oxide surface on the electron injection mechanism of copper sulfide quantum dot-sensitized solar cells PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2017 First-principles study of nickel complex with 1,3-dithiole-2-thione-4,5-dithiolate ligands as model photosensitizers THEORETICAL CHEMISTRY ACCOUNTS
Ponencia2017 Inverse oxide/metal systems and fundamental studies in heterogeneous catalysis ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Artículo2017 Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension THEORETICAL CHEMISTRY ACCOUNTS
Artículo2017 Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects THEORETICAL CHEMISTRY ACCOUNTS
Artículo2016 Adsorption of prototypical amino acids on silica: Influence of the pre-adsorbed water multilayer SURFACE SCIENCE
Ponencia2016 Controlling the nature of mixed-metal oxide catalysts at the nanometer level: CeOx/TiO2 and the importance of Ce3+as an active site ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Artículo2016 Cu Deposited on CeOx-Modified TiO2(110): Synergistic Effects at the Metal-Oxide Interface and the Mechanism of the WGS Reaction ACS CATALYSIS
Ponencia2016 Importance of metal-oxide and metal-carbide interfaces in the activation of CO2: Novel catalysts for methanol synthesis ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Ponencia2016 In situ studies and the mechanism of the water-gas shift reaction on Cu-ceria catalysts ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Artículo2016 Inverse Oxide/Metal Catalysts in Fundamental Studies and Practical Applications: A Perspective of Recent Developments JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Artículo2016 Potassium and Water Coadsorption on TiO2(110): OH-Induced Anchoring of Potassium and the Generation of Single-Site Catalysts JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Artículo2016 Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT study THEORETICAL CHEMISTRY ACCOUNTS
Artículo2016 Visible Light-Driven H-2 Production over Highly Dispersed Ruthenia on Rutile TiO2 Nanorods ACS CATALYSIS
Artículo2015 Designing a new generation of catalysts: Water gas shift reaction example CATALYSIS TODAY
Artículo2015 Effect of Capping Ligands and TiO2 Supporting on the Optical Properties of a (CdSe)(13) Cluster JOURNAL OF PHYSICAL CHEMISTRY A
Artículo2015 Graphenes as Efficient Metal-Free Fenton Catalysts CHEMISTRY-A EUROPEAN JOURNAL
Ponencia2015 Importance of the metal-oxide interface in catalysts for the water-gas shift and methanol synthesis ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Artículo2015 Sonogashira Cross-Coupling and Homocoupling on a Silver Surface: Chlorobenzene and Phenylacetylene on Ag(100) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo2015 When ruthenia met titania: achieving extraordinary catalytic activity at low temperature by nanostructuring of oxides PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2014 Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO2 SCIENCE
Artículo2014 Surface oxygen vacancies in gold based catalysts for CO oxidation RSC ADVANCES
Artículo2014 The Flexible Surface Revisited: Adsorbate-Induced Reconstruction, Homocoupling, and Sonogashira Cross-Coupling on the Au(100) Surface JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2014 Understanding the Interplay of Dopants, Interfaces, and Anionic Conductivity in Doped Ceria/Zirconia Heteroepitaxial Structures CHEMISTRY OF MATERIALS
Artículo2014 Unraveling the Nature of the Oxide-Metal Interaction in Ceria-Based Noble Metal Inverse Catalysts JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2013 Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces THEORETICAL CHEMISTRY ACCOUNTS
Artículo2013 Electron Mobility via Polaron Hopping in Bulk Ceria: A First-Principles Study JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2013 Importance of the metal-oxide interface in catalysis: In situ studies of the water-gas shift reaction by ambient-pressure X-ray photoelectron spectroscopy ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Artículo2013 Nanosized CoO Films on the alpha-Al2O3 (0001) Surface: A Density Functional Study JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2013 Nature of the Mixed-Oxide Interface in Ceria-Titania Catalysts: Clusters, Chains, and Nanoparticles JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2013 Role of the Si-Si bond stability in the first stages of Ti diffusion on a Si(111) 2 x 1 surface. A periodic DFT study APPLIED SURFACE SCIENCE
Artículo2013 Simulating the optical properties of CdSe clusters using the RT-TDDFT approach THEORETICAL CHEMISTRY ACCOUNTS
Artículo2013 Transport Properties in the CeO2-x(111) Surface: From Charge Distribution to Ion-Electron Collaborative Migration JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2012 Ceria(100) Nanotubes with Negative Strain Energy: A First-Principles Prediction JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Artículo2012 Communication: Improving the density functional theory plus U description of CeO2 by including the contribution of the O 2p electrons JOURNAL OF CHEMICAL PHYSICS
Artículo2012 Coumarin derivatives for dye sensitized solar cells: a TD-DFT study PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2012 Effect of dispersion correction on the Au(111)-H2O interface: A first-principles study JOURNAL OF CHEMICAL PHYSICS
Artículo2012 First-principles molecular dynamics simulations of the H2O/Cu(111) interface JOURNAL OF MOLECULAR MODELING
Artículo2012 Making Photo-selective TiO2 Materials by Cation-Anion Codoping: From Structure and Electronic Properties to Photoactivity JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2012 Molecular modification of coumarin dyes for more efficient dye sensitized solar cells JOURNAL OF CHEMICAL PHYSICS
Artículo2012 Study of the TiSi interface formed by Ti deposition on a clean Si (100) surface A periodic DFT study SURFACE SCIENCE
Ponencia2011 CO oxidation on inverse CeO x/Cu(111) catalysts: High catalytic activity and ceria-promoted dissociation of O 2 ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Artículo2011 CO Oxidation on Inverse CeOx/Cu(111) Catalysts: High Catalytic Activity and Ceria-Promoted Dissociation of O-2 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo2011 Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3 JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Artículo2011 Coverage and charge dependent adsorption of butanethiol on the Au(111) surface: A density functional theory study COMPUTATIONAL AND THEORETICAL CHEMISTRY
Artículo2011 Determining the Behavior of RuOx Nanoparticles in Mixed-Metal Oxides: Structural and Catalytic Properties of RuO2/TiO2(110) Surfaces ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Artículo2011 Direct vs Indirect Mechanisms for Electron Injection in Dye-Sensitized Solar Cells JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2011 Direct vs. indirect mechanisms for electron injection in DSSC: Catechol and alizarin COMPUTATIONAL AND THEORETICAL CHEMISTRY
Artículo2011 Electronic structure and optical spectra of catechol on TiO2 nanoparticles from real time TD-DFT simulations PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2011 Gold Nanoparticles on Yttrium Modified Titania: Support Properties and Catalytic Activity TOPICS IN CATALYSIS
Artículo2011 Nitrogen/gold codoping of the TiO2(101) anatase surface. A theoretical study based on DFT calculations PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2011 Structural Defects in W-Doped TiO2 (101) Anatase Surface: Density Functional Study JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2011 Thiodiacetate-Manganese Chemistry with N ligands: Unique Control of the Supramolecular Arrangement over the Metal Coordination Mode CHEMISTRY-A EUROPEAN JOURNAL
Artículo2011 Understanding Acetaldehyde Thermal Chemistry on the TiO2 (110) Rutile Surface: From Adsorption to Reactivity JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2010 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 JOURNAL OF CHEMICAL PHYSICS
Artículo2010 Charge state of metal atoms on oxide supports: a systematic study based on simulated infrared spectroscopy and density functional theory THEORETICAL CHEMISTRY ACCOUNTS
Revisión2010 Density Functional Theory Study of the Interaction of Cu, Ag, and Au Atoms with the Regular CeO2 (111) Surface JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2010 Effect of interface structure on the Ru on HfO2 work function JOURNAL OF MATERIALS SCIENCE
Artículo2010 Gold, Copper, and Platinum Nanoparticles Dispersed on CeOx/TiO2(110) Surfaces: High Water-Gas Shift Activity and the Nature of the Mixed-Metal Oxide at the Nanometer Level JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo2010 Real-Time TD-DFT Simulations in Dye Sensitized Solar Cells: The Electronic Absorption Spectrum of Alizarin Supported on TiO2 Nanoclusters JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Artículo2009 A Density Functional Study of Initial Steps in the Oxidation of Early Transition Metal Nitrides, MN (M = Sc, Ti, and V) JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2009 Ca Deposition on TiO2(110) Surfaces: Insights from Quantum Calculations JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2009 Carbon Doping of the TiO2 (110) Rutile Surface. A Theoretical Study Based on DFT CHEMISTRY OF MATERIALS
Artículo2009 Changing the physical and chemical properties of titanium oxynitrides TiN1-xOx by changing the composition PHYSICAL REVIEW B
Artículo2009 Electronic charge transfer between ceria surfaces and gold adatoms: a GGA plus U investigation PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Artículo2009 First-principles study of ionic oxygen mobility of Sr-containing LaAlO3 perovskite JOURNAL OF PHYSICS-CONDENSED MATTER
Artículo2009 High catalytic activity of Au/CeOx/TiO2(110) controlled by the nature of the mixed-metal oxide at the nanometer level PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Artículo2009 High Water-Gas Shift Activity in TiO2(110) Supported Cu and Au Nanoparticles: Role of the Oxide and Metal Particle Size JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2009 On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111) JOURNAL OF CHEMICAL PHYSICS
Ponencia2009 PHYS 13-DFT modeling of the interaction of noble metals with ceria and zirconia surfaces ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Artículo2009 Redox properties of gold-substituted zirconia surfaces JOURNAL OF MATERIALS CHEMISTRY
Artículo2009 Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on TiO2 (110). A Density Functional Study JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2009 Water-Gas Shift Reaction on a Highly Active Inverse CeOx/Cu(111) Catalyst: Unique Role of Ceria Nanoparticles ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Artículo2008 Atomic layer deposition of hafnium oxide from hafnium chloride and water JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo2008 Au <-> N synergy and N-doping of metal oxide-based photocatalysts JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo2008 Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO(2) surface PHYSICAL REVIEW B
Artículo2008 Methanol and Water Dissociation on TiO2 (110): The Role of Surface Oxygen JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2008 N doping of rutile TiO2 (110) surface. A theoretical DFT study JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2007 Adsorption of Pd atoms and dimers on the TiO2 (110) surface: A first principles study JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2007 Classical molecular dynamics simulations of gold clusters deposited on rutile TiO2 (110) surface CATALYSIS TODAY
Artículo2007 First-principles investigation of the structure, energetics, and electronic properties of Ru/HfO2 interfaces JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2007 Influence of temperature on the interaction between Pd clusters and the TiO2(110) surface PHYSICAL REVIEW LETTERS
Artículo2007 Interaction of oxygen with TiN(001): N <-> O exchange and oxidation process JOURNAL OF CHEMICAL PHYSICS
Artículo2007 Methanol adsorption and dissociation on TiO2(110) from first principles calculations JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2007 Theoretical investigation of the deposition of Cu, Ag, and Au atoms on the ZrO2(111) surface JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2006 Ba adsorption on the stoichiometric and defective TiO2 (110) surface from first-principles calculations JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2006 Ba adsorption on the TiO2 (110) surface. A density functional study JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo2006 First-principles calculations of structural and electronic properties of monoclinic hafnia surfaces PHYSICAL REVIEW B
Artículo2006 First-principles investigation of hydroxylated monoclinic hafnia surfaces CHEMISTRY OF MATERIALS
Artículo2006 From periodic DFT calculations to classical molecular dynamics simulations COMPUTATIONAL MATERIALS SCIENCE
Artículo2006 N doping of TiO2(110): Photoemission and density-functional studies JOURNAL OF CHEMICAL PHYSICS
Artículo2006 Proposal for a modified Moller-Plesset perturbation theory PHYSICAL REVIEW A
Artículo2006 Structure and dynamics of methyl-substituted beryllocene: [Be(C5Me5)(2)] THEORETICAL CHEMISTRY ACCOUNTS
Artículo2006 The constrained space orbital variation analysis for periodic ab initio calculations JOURNAL OF CHEMICAL PHYSICS
Artículo2006 Unravelling the origin of the high-catalytic activity of supported Au: A density-functional theory-based interpretation JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo2006 V@Au-12(-): An improved novel catalyst for CO oxidation? JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2005 Cu, Ag and Au atoms deposited on the alpha-Al2O3(0001) surface: a comparative density functional study SURFACE SCIENCE
Artículo2005 Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface JOURNAL OF CHEMICAL PHYSICS
Artículo2005 Mechanism of Cu deposition on the alpha-Al2O3 (0001) surface PHYSICAL REVIEW LETTERS
Letter2005 N2O decomposition on TiO2 (110) from dynamic first-principles calculations JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2005 Role of vacancies in the structural stability of alpha-TiO: A first-principles study based on density-functional calculations PHYSICAL REVIEW B
Artículo2005 Supramolecular interactions as determining factors of the geometry of metallic building blocks: Tetracarboxylate dimanganese species ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Ponencia2005 Supramolecular Interactions as Determining Factors of the Primary Geometry of Metallic Building Blocks ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
Artículo2004 Adsorption of Pd atoms on gamma-Al2O3: a density functional study of metal-support interactions APPLIED SURFACE SCIENCE
Artículo2004 Atomistic simulations of Cu deposition on the alpha-Al2O3 (0001) surface JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo2004 Density functional theory study of Co, Rh, and Ir atoms deposited on the alpha-Al2O3(0001) surface JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2004 First principles simulations of Cu and Au deposition on alpha-Al2O3 (0001) surface APPLIED SURFACE SCIENCE
Artículo2004 Oxygen vacancies on TiO2 (110) from first principles calculations JOURNAL OF CHEMICAL PHYSICS
Artículo2003 A parametrical embedding method for catalytic modeling JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
Artículo2003 Relaxation of the (001) surface in binary Sc, Ti and V nitrides: a first principles density functional study SURFACE SCIENCE
Artículo2003 Synthesis, solid-state structure, and bonding analysis of the beryllocenes [Be(C5Me4H)(2)], [Be(Be5C5Me5)(2)], and [Be(C5Me5)(C5Me4H)] CHEMISTRY-A EUROPEAN JOURNAL
Artículo2002 A DFT study of Au deposition on (001) surface of TiN Materials Science Forum
Artículo2002 DRIFTS study of acetone adsorption over AlPON catalysts Materials Science Forum
Artículo2002 First principles study of Cu atoms deposited on the alpha-Al2O3(0001) surface JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2002 Interaction of Pd with alpha-Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates PHYSICAL REVIEW B
Artículo2002 Surface model and exchange-correlation functional effects on the description of Pd/alpha-Al2O3(0001) JOURNAL OF CHEMICAL PHYSICS
Artículo2001 A first principles density functional study of au deposition on tin (001) surface INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Artículo2001 Cu, Ag, and Au atoms adsorbed on TiO2(1 1 0) : cluster and periodic calculations SURFACE SCIENCE
Ponencia2001 DFT and molecular dynamic study of the ScN, TiN and VN materials. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
Artículo2001 Modeling alkali atoms deposition on TiO2 (110) surface JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2001 Molecular dynamics simulations of Pd deposition on the alpha-Al(2)O(3) (0001) surface JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2001 Theoretical approach to ionic conductivity in phosphorus oxynitride compounds JOURNAL OF SOLID STATE CHEMISTRY
Artículo2000 A first principles study of Pd deposition on the TiO2(110) surface THEORETICAL CHEMISTRY ACCOUNTS
Artículo2000 Ab initio and experimental studies on the structure of amorphous aluminophosphate oxynitrides (AIPON) Materials Science Forum
Artículo2000 Ab initio group model potentials including electron correlation effects JOURNAL OF CHEMICAL PHYSICS
Artículo2000 Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems JOURNAL OF CHEMICAL PHYSICS
Artículo2000 DFT versus CI determination of the electron-transfer matrix element in some case examples International Journal of Quantum Chemistry
Artículo2000 Experimental and molecular dynamics simulation analysis of lacro(3) precipitation in chromia scales ACTA MATERIALIA
Artículo2000 MO rationalization of the synthesis and structure of V(N-2,6-(Pr2C6H3)-Pr-i)Cl(CO)(2)(PMe3)(2) complex ORGANOMETALLICS
Artículo2000 Molecular dynamics simulations of the structure of Pd clusters deposited on the MgO(001) surface JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2000 Theoretical investigations of NMR chemical shieldings on the AlPON catalyst system JOURNAL OF NON-CRYSTALLINE SOLIDS
Artículo1999 A periodic Hartree-Fock study of Na adsorption on the TiO2 (110) rutile surface CHEMICAL PHYSICS LETTERS
Artículo1999 Ab initio compact group model potentials for describing environment effects in cluster calculations JOURNAL OF COMPUTATIONAL CHEMISTRY
Artículo1999 Ab initio systematic determination of the t-J effective Hamiltonian parameters for superconducting Cu-oxides CHEMICAL PHYSICS LETTERS
Artículo1999 Adsorption energetics of NO and CO on Pt(111) JOURNAL OF CLUSTER SCIENCE
Artículo1999 Adsorption of acetone onto MgO: Experimental and theoretical evidence for the presence of a surface enolate ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Artículo1999 Cr2O3 (0001) oxygen-terminating surface. A molecular dynamics study JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1999 Local character of magnetic coupling in ionic solids PHYSICAL REVIEW B
Artículo1999 Synthesis, structural characterization, and MO calculations of vanadium imido complexes containing bidentate phosphine coligands INORGANIC CHEMISTRY
Artículo1999 The short-range structure of aluminophosphate oxynitride catalysts. An ab initio and experimental study JOURNAL OF PHYSICAL CHEMISTRY B
Artículo1999 Theoretical analysis of K adsorption on TiO2(110) rutile surface JOURNAL OF PHYSICAL CHEMISTRY B
Artículo1998 Ab initio calculations of the electron-transfer matrix element in Cu-I-Cu-II mixed-valence compounds JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo1998 Ab initio study of the adsorption of acetone and keto-enol equilibrium on the MgO(100) surface SURFACE SCIENCE
Artículo1998 First principles study of Na adsorption on TiO2 (110) surface International Journal of Quantum Chemistry
Artículo1998 Molecular dynamics simulations of Na deposition on the TiO2(110) surface SURFACE SCIENCE
Artículo1998 Molecular dynamics simulations of the MgO(001) surface hydroxylation JOURNAL OF CHEMICAL PHYSICS
Artículo1998 Molecular-dynamics simulations of (NaO2)(x)(SiO2)(1-x) glasses: Relation between distribution and diffusive behavior of Na atoms PHYSICAL REVIEW B
Artículo1998 Molecular-dynamics simulations of liquid aluminum oxide PHYSICAL REVIEW B
Artículo1998 Molecular-dynamics simulations of premelting processes in Cr2O3 PHYSICAL REVIEW B
Artículo1998 Physical factors governing the amplitude of the electron transfer integral in mixed-valence compounds JOURNAL OF PHYSICAL CHEMISTRY A
Artículo1998 Theoretical models for gamma-Al2O3 (110) surface hydroxylation: An ab initio embedded cluster study International Journal of Quantum Chemistry
Artículo1997 A theoretical study of the Na-TiO2 (001) rutile interaction JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
Artículo1997 Ab initio calculation of the electronic coupling element in bimetallic model compounds [M-L-M]+, M = Be, Mg, Zn; L = O, S, -CH2-, -C≡C-; electron correlation effects and dependence on the bridge nature JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1997 An ab initio study of the CH2O adsorption on the MgO (100) surface. Effects of replacing the active Mg2+ ion by different metallic cations JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1997 Dedicated molecular orbitals for the variational determination of the electron-transfer matrix element. Method and application to a Cu(I)-Cu(II) mixed valence compound JOURNAL OF PHYSICAL CHEMISTRY A
Artículo1997 Geometric and electronic structure of amorphous aluminophosphates. Ab initio and experimental studies JOURNAL OF PHYSICAL CHEMISTRY B
Artículo1997 Parallel computation of second derivatives of RHF energy on distributed memory computers JOURNAL OF COMPUTATIONAL CHEMISTRY
Artículo1997 Reactions of {[Pd(μ-SC6F5)(μ-dppm)Pd](μ-SC6F 5)}4·2O(C2H5)2. Crystal Structures of the Complexes [(Ph3P)Pd(μ-SC6F5)(μ-dppm)Pd(SC 6F5)]·1.4CH2Cl2 INORGANIC CHEMISTRY
Artículo1997 Structure of a mononuclear rhenium catalyst supported on MgO: An ab initio study JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
Artículo1997 The thermostabilising effect of la doping on g-Al2O3. A molecular dynamics simulation study SOLID STATE IONICS
Artículo1996 A theoretical study of ZnCH2 and ZnSnH2 electronic structure and the ZnCH2-HZnCH photolytic rearrangement JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo1996 Molecular and electronic structure of zinc carbyne, HZnCH, and zinc stannyne, HZnSnH, from ab initio calculations Journal of physical chemistry
Artículo1995 A method for including environment polarization effects in ab-initio cluster embedded calculations - application to the water deprotonation over an ideal al-mgo surface CHEMICAL PHYSICS
Artículo1995 A new strong basic high surface area catalyst: the nitrided aluminophosphate: alpon and ni-alpon Studies in Surface Science and Catalysis
Artículo1995 A theoretical approach to the molecular-structure of vinylstannane and some structural isomers JOURNAL OF ORGANOMETALLIC CHEMISTRY
Artículo1995 Ab-initio scf-mo study of the chemisorption of methane on al and la oxide surfaces JOURNAL OF CATALYSIS
Artículo1995 Computer simulation of gamma-Al2O3 microcrystal Journal of physical chemistry
Artículo1995 DRIFTS, XPS, XAS, and ab initio study of lanthanide oxides supported on gamma-Al2O3 Journal of physical chemistry
Artículo1995 Micropore formation mechanisms in gamma-al2o3 SURFACE SCIENCE
Artículo1995 On modeling the interaction of CO on the mgo(100) surface SURFACE SCIENCE
Artículo1995 Theoretical values of the enthalpies of formation of the NHx (x=1, 2, 3) compounds - importance of the core-correlation effects CHEMICAL PHYSICS LETTERS
Artículo1994 Spectroscopic properties and potential-energy curves of some low-lying electronic states of alo, alo+, lao, and lao+ - an ab-initio casscf study International Journal of Quantum Chemistry
Artículo1994 Surface-structure of cubic aluminum-oxide Physical review. B, Condensed Matter
Artículo1993 Ab-initio group model potentials - application to the study of intermolecular interactions JOURNAL OF CHEMICAL PHYSICS
Artículo1993 An ab initio model potential for the N2 molecule. Application to the study of the N2 ... HF complex JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1993 Direct determination of the effective electronic coupling in electron-transfer problems Journal of physical chemistry
Artículo1993 Molecular dynamics simulation of the structure of the catalytic system La2O3-γ-Al2O3 JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Artículo1993 Onset of perovskite formation in the catalytic-system La2o3/gamma-Al2o3 Catalysis Letters
Artículo1993 Surface models for gamma-al2o3 from molecular-dynamics simulations JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS
Artículo1992 A theoretical approach to the molecular structure and vibrational spectrum of the alc2h4 complex from casscf and uhf second-order perturbation calculations Journal of physical chemistry
Artículo1992 Ab initio CASSCF study of the electronic structure of the transition-meta alkylidene-like complexes Mo-M H2 (M = C, Si, Ge, and Sn) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Artículo1992 An ab initio CASSCF study of the HO + NOCI reaction Journal of physical chemistry
Artículo1992 An iterative algorithm for consistent and unbiased estimation of linear-regression parameters when there are errors in both the x-variables and y-variables Computers & Chemistry
Artículo1992 Cell Types in the Main Excretory Duct of the Submaxillary Gland of the Rat ANATOMIA HISTOLOGIA EMBRYOLOGIA-JOURNAL OF VETERINARY MEDICINE SERIES C-ZENTRALBLATT FUR VETERINARMEDIZIN REIHE C
Artículo1992 Electronic structure of the transition-metal-carbene-like complexes (Co)5Mo-M'H2 (M'=C, Si, Ge, and Sn). A theoretical study based on ab initio casscf calculations. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Artículo1992 Molecular dinamics studies of the structure of g-alumina CHEMICAL PHYSICS LETTERS
Artículo1992 The vacuum ultraviolet-spectrum of [MN2(CO)10] JOURNAL OF ORGANOMETALLIC CHEMISTRY
Artículo1992 The vacuum-ultraviolet spectrum of Fe(CO)5: An experimental analysis supported by a CASSCF CCI study of the Rydberg states Journal of physical chemistry
Corrección1991 Ab initio calculations of molecular and electronic structure of disilane. II. Photoelectron and vacuum UV electronic spectra CHEMICAL PHYSICS
Artículo1991 Abinitio calculations of molecular and electronic-structure of disilane .1. Molecular-force field and vibrational-spectrum CHEMICAL PHYSICS
Artículo1991 Abinitio calculations of molecular and electronic-structure of disilane .2. Photoelectron and vacuum uv electronic-spectra CHEMICAL PHYSICS
Artículo1991 Evaluation of solvent effects on the dissociation of aliphatic carboxylic-acids in aqueous n,n-dimethylformamide mixtures according to the scaled particle theory Journal of Physical Organic Chemistry
Artículo1991 Induction of thyroid proliferative changes in rats treated with antithyroid compound ANATOMIA HISTOLOGIA EMBRYOLOGIA-JOURNAL OF VETERINARY MEDICINE SERIES C-ZENTRALBLATT FUR VETERINARMEDIZIN REIHE C
Artículo1990 Electron-pair distributions in the c = c double-bond - effects of a push-pull substitution Journal of physical chemistry
Artículo1990 Frequency-dependent hyperpolarizabilities with application to formaldehyde and methyl-fluoride JOURNAL OF CHEMICAL PHYSICS
Artículo1990 Reactivity of diazoazoles with electron-rich double-bonds Journal of the Chemical Society. Perkin transactions. II
Artículo1990 Solvent effects on the dissociation of aliphatic carboxylic-acids in water-n,n-dimethylformamide mixtures ANALYTICA CHIMICA ACTA
Artículo1990 Theoretical-analysis of the electronic-spectrum of GeH4 from abinitio-ci calculations JOURNAL OF COMPUTATIONAL CHEMISTRY
Artículo1989 Ab initio ci calculations on the molecular structure of Sn2H4 isomers CHEMICAL PHYSICS
Artículo1989 Molecular-structure and vibrational analysis of distannane from abinitio 2nd-order perturbation calculations a theoretical approach to the tin-c-bond, tin-si-bond, tin-ge-bond, tin-sn-bond Journal of physical chemistry
Artículo1989 Vacuum ultraviolet and photoelectron-spectra of dimethyl-stannane and trimethyl-stannane JOURNAL OF ORGANOMETALLIC CHEMISTRY
Artículo1989 Vibrational spectra of stannane: harmonic force field, raman, and ir intensities from ab initio correlated wavefunctions CHEMICAL PHYSICS
Artículo1988 Am1 study of the protonation of pteridine-related tetraazanaphthalenes JOURNAL OF ORGANIC CHEMISTRY
Artículo1988 Theoretical calculations of proton affinities of azines - Prediction of the relative basicities and preferred protonation sites JOURNAL OF COMPUTATIONAL CHEMISTRY
Artículo1985 Photo-Adsorption of Oxygen on Acid and Basic TiO2 Surfaces Studies in Surface Science and Catalysis
Artículo1984 Study of the mecanism of water splitting on UV-irradiated Rh/TiO2 Studies in Surface Science and Catalysis
Artículo1982 Asymetric hydrogenation of 2 benzamido(acetamido) 3 (2 thyenyl) 2 propenoic acids catalized by rhodium diop complexes JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Tesis dirigidas/tutorizadas:14
Fecha lectura Título Rol
01/10/2021 DISEÑO COMPUTACIONAL DE CATALIZADORES: EFECTO PROMOTOR DEL POTASIO EN LA REACCION DE WGS SOBRE SISTEMAS METÁLICOS, ÓXIDOS Y MIXTOS Director/a, Tutor/a
22/05/2019 PROPIEDADES OPTOELECTRONICAS DE OXIDOS Y SULFUROS METÁLICOS Director/a, Tutor/a
17/01/2014 ELECTRONIC AND STRUCTURAL PROPERTIES OF METAL CHALCOGENIDES QUANTUM DOTS. A THEORETICAL STUDY BASED ON FIRST-PRINCIPLES CALCULATIONS Director/a, Tutor/a
23/07/2013 CERIA FOR ALL SEASONS Director/a
10/02/2012 MODIFICACIÓN DE LAS PROPIEDADES DE LOS ÓXIDOS DE TITANIO Y DE CERIO MEDIANTE DOPADO CON CARBONO Y NITRÓGENO. INFLUENCIA SOBRE LA INTERACCIÓN METAL-SOPORTE Tutor/a, Director/a
19/07/2010 SIMULACIÓN DE LA ACTIVIDAD DEL COLORANTE EN EL PROCESO DE CAPTACIÓN DE ENERGÍA EN CELDAS SOLARES SENSIBILIZADAS Director/a
26/11/2007 OXINITRUROS DE TITANIO: OXIDACIÓN DE TiN Y NITRURACIÓN DE TiO2, Y SU INFLUENCIA EN LA INTERACCIÓN METAL-SOPORTE Director/a
01/02/2002 ADSORCIÓN DE METALES SOBRE ÓXIDOS Y NITRUROS METÁLICOS Director/a
08/05/1998 Simulación mediante dinámica molecular de óxidos metálicos en materiales refractarios Director/a
1992 Acoplamiento oxidativo de metano sobre sistemas conteniendo óxidos lantanidos. Estudio teórico y experimental de la influencia de la estructura basicidad de la fase activa Director/a
1998 Desarrollo y aplicación de métodos teóricos en el estudio de reacciones de transferencia electrónica en sistemas de valencia mixta Director/a
1994 Descripción mecanocuántica de fenómenos locales: adsorción e interacciones magnéticas en sólidos iónicos. Director/a
1994 Estructura electrónica y molecular de carbenos y estannilenos de zinc: fototransposición carbeno-carbino de zinc. Director/a
1991 Estudio teorico y experimental de la estructura electronica de algunos carbonilos de metales de transicion y analisis del enlace que establecen con metales representativos del grupo 14 Director/a

Proyectos de Investigación

Fecha de inicio Fecha de fin Rol Denominación Agencia financiadora
31/12/2005 31/12/2008 Responsable Simulación de catalizadores: metales soportados en óxidos de aluminio, titanio y cerio (MAT2005-01872) Ministerio de Educación y Ciencia (Nacional)
15/12/2008 15/12/2014 Responsable Actividad investigadora Consolider-Ingenio 2010 (Convenio) (CDS2008-00023) Ministerio de Ciencia e Innovación (Nacional)
01/04/2018 31/03/2020 Responsable High throughput computing for accelerated photovoltaic material discovery: from material database to the new generation of photovoltaic materials (HT PHOTO DB) (H2020-752608) Comisión Europea (Europeo)
11/01/2002 31/03/2006 Responsable Simulación de catalizadores: estructura y reactividad de metales soportados sobre óxidos y nitruros metálicos (MAT2002-00576) Ministerio de Ciencia y Tecnología (Nacional)
13/01/2009 31/12/2013 Responsable Celdas Solares con Sensibilizador: Simulación de la Estructura de la Interfase Electrolito/Semiconductor (P08-FQM-03661) Junta de Andalucía - Consejería de Innovación, Ciencia y Empresas (Autonómico)
01/01/2016 31/12/2019 Responsable Diseño Computacional de Catalizadores Avanzados: Nanopartículas Metálicas Soportadas Sobre Óxidos Metálicos Mixtos (CTQ2015-64669-P) Ministerio de Economía y Competitividad (Nacional)
01/01/2009 31/12/2011 Responsable Simulación de catalizadores, reactividad de superficies de TiO2 y SnO2 dopadas con C, N y Sb, interfases metal/soporte, y propiedades electrónicas de sistemas de tipo colorante/soporte (MAT2008-04918) Ministerio de Educación y Ciencia (Nacional)
30/01/2014 31/07/2019 Responsable Celdas Solares con Sensibilizador: Propiedades Electrónicas de Nanoestructuras de Sulfuros Metálicos Utilizados Como Captores de Energía (Qdsc). (P12-FQM-1595) Consejería de Economía, Innovación y Ciencia (Autonómico)
01/03/2006 28/02/2009 Responsable Celdas solares con sensibilizador: simulación de la actividad del colorante en el proceso de captación de energía (EXC/2005/FQM-1126) Junta de Andalucía (Plan Andaluz de Investigación) (Autonómico)
01/01/2013 31/12/2015 Responsable Simulación de Catalizadores: Nanopartículas de Metales y Óxidos Metálicos Depositadas en un Soporte: Estructura, Propiedades Electrónicas y Actividad Catalítica. (MAT2012-31526) Ministerio de Economía y Competitividad (Nacional)
01/06/2020 31/05/2023 Investigador/a Diseño y Modelización Computacional de Materiales Termoeléctricos Basados en Calcogenuros y Oxicalcogenuros Metálicos (PID2019-106871GB-I00) Ministerio de Ciencia, Innovación y Universidades (Nacional)

Contratos

Fecha de inicio Fecha de fin Rol Denominación Agencia financiadora
01/07/2014 30/11/2015 Responsable Estudio computacional de la interacción entre un material silíceo y dos fluidos inmiscibles. (2264/0638) Repsol S.A. (Nacional)
20/12/2012 30/09/2013 Responsable Aplicación de Química computacional a Procesos catalíticos de Epoxidación. (1735/0638) Repsol Petróleo, S.A. (Nacional)