Antonio Marcial Márquez Cruz

Catedrático de Universidad
marquez@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 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
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 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
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 Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2-Y2O3: an example of catalyst design PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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
Artículo2017 Host-guest interactions between cyclodextrins and surfactants with functional groups at the end of the hydrophobic tail JOURNAL OF COLLOID AND INTERFACE SCIENCE
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
Artículo2016 Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT study THEORETICAL CHEMISTRY ACCOUNTS
Artículo2014 Surface oxygen vacancies in gold based catalysts for CO oxidation RSC ADVANCES
Artículo2014 Understanding the Interplay of Dopants, Interfaces, and Anionic Conductivity in Doped Ceria/Zirconia Heteroepitaxial Structures CHEMISTRY OF MATERIALS
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 Nanosized CoO Films on the alpha-Al2O3 (0001) Surface: A Density Functional Study JOURNAL OF PHYSICAL CHEMISTRY C
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 Making Photo-selective TiO2 Materials by Cation-Anion Codoping: From Structure and Electronic Properties to Photoactivity JOURNAL OF PHYSICAL CHEMISTRY C
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 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 Structural Defects in W-Doped TiO2 (101) Anatase Surface: Density Functional Study JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2011 Understanding Acetaldehyde Thermal Chemistry on the TiO2 (110) Rutile Surface: From Adsorption to Reactivity JOURNAL OF PHYSICAL CHEMISTRY C
Artículo2010 Charge state of metal atoms on oxide supports: a systematic study based on simulated infrared spectroscopy and density functional theory THEORETICAL CHEMISTRY ACCOUNTS
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 Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on TiO2 (110). A Density Functional 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
Artículo2006 Structure and dynamics of methyl-substituted beryllocene: [Be(C5Me5)(2)] THEORETICAL CHEMISTRY ACCOUNTS
Artículo2005 A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution JOURNAL OF COMPUTATIONAL CHEMISTRY
Artículo2005 Cu, Ag and Au atoms deposited on the alpha-Al2O3(0001) surface: a comparative density functional study SURFACE SCIENCE
Artículo2005 Role of vacancies in the structural stability of alpha-TiO: A first-principles study based on density-functional calculations PHYSICAL REVIEW B
Artículo2004 Adsorption of Pd atoms on gamma-Al2O3: a density functional study of metal-support interactions APPLIED SURFACE SCIENCE
Artículo2004 Density functional theory study of Co, Rh, and Ir atoms deposited on the alpha-Al2O3(0001) surface JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2003 Modeling of copper(II) complexes with the SIBFA polarizable molecular mechanics procedure. Application to a new class of HIV-1 protease inhibitors JOURNAL OF PHYSICAL CHEMISTRY B
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
Artículo2003 Theoretical enthalpy of formation of the acetonyl radical CHEMICAL PHYSICS LETTERS
Artículo2003 Theoretical study of the [ClHCl] pre-reactive complex CHEMICAL PHYSICS LETTERS
Ponencia2002 Incorporation of nitrogen into AlPON and mixed MAlPON(M=Ga, In, Ti): Effects on structure and thermal stability Materials Science Forum
Artículo2002 Interaction of Pd with alpha-Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates PHYSICAL REVIEW B
Artículo2002 The effect of pyrimidine bases on the hole-transfer coupling in DNA JOURNAL OF PHYSICAL CHEMISTRY B
Artículo2001 The Rys quadrature revisited: A novel formulation for the efficient computation of electron repulsion integrals over Gaussian functions JOURNAL OF CHEMICAL PHYSICS
Artículo2000 A DFT theoretical analysis of aldehyde condensation pathways onto methyllithium, lithium dimethylamide, and their aggregates JOURNAL OF ORGANIC 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 DFT versus CI determination of the electron-transfer matrix element in some case examples International Journal of Quantum Chemistry
Artículo2000 Theoretical investigations of NMR chemical shieldings on the AlPON catalyst system JOURNAL OF NON-CRYSTALLINE SOLIDS
Artículo1999 Adsorption of acetone onto MgO: Experimental and theoretical evidence for the presence of a surface enolate ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Artículo1999 Analysis of electronic contributions to the vibrational frequency of CO/Cu2O(111) SURFACE SCIENCE
Artículo1999 Similarities and differences in the Hartree-Fock and density-functional description of the chemisorption bond SURFACE SCIENCE
Artículo1999 The short-range structure of aluminophosphate oxynitride catalysts. An ab initio and experimental study JOURNAL OF PHYSICAL CHEMISTRY B
Artículo1998 Optical absorption and nonradiative decay mechanism of E ' center in silica PHYSICAL REVIEW LETTERS
Artículo1998 Theoretical models for gamma-Al2O3 (110) surface hydroxylation: An ab initio embedded cluster study International Journal of Quantum Chemistry
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 Geometric and electronic structure of amorphous aluminophosphates. Ab initio and experimental studies JOURNAL OF PHYSICAL CHEMISTRY B
Artículo1997 Importance of Madelung potential in quantum chemical modeling of ionic surfaces JOURNAL OF COMPUTATIONAL CHEMISTRY
Artículo1997 On the bonding mechanism of CO to Pt(111) and its effect on the vibrational frequency of chemisorbed CO SURFACE SCIENCE
Artículo1997 Parallel computation of second derivatives of RHF energy on distributed memory computers JOURNAL OF COMPUTATIONAL CHEMISTRY
Artículo1997 Structure of a mononuclear rhenium catalyst supported on MgO: An ab initio study JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL
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 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 DRIFTS, XPS, XAS, and ab initio study of lanthanide oxides supported on gamma-Al2O3 Journal of physical chemistry
Artículo1995 On modeling the interaction of CO on the mgo(100) surface SURFACE SCIENCE
Artículo1995 Origin of the vibrational shift of co chemisorbed on pt(111) PHYSICAL REVIEW B
Artículo1995 Parallel computation of the mp2 energy on distributed-memory computers JOURNAL OF COMPUTATIONAL CHEMISTRY
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
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 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
Libro1992 Estudio teórico y experimental de la estructura electrónica de algunos carbonilos de metales de transición y análisis del enlace que establecen con metales representativos del grupo 14 Estudio teórico y experimental de la estructura electrónica de algunos carbonilos de metales de transición y análisis del enlace que establecen con metales representativos del grupo 14
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
Nota1992 Valence contrast by synchrotron resonance scattering - Application to a mixed-valence manganese compound JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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
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 Vibrational spectra of stannane: harmonic force field, raman, and ir intensities from ab initio correlated wavefunctions CHEMICAL PHYSICS

Proyectos de Investigación

Fecha de inicio Fecha de fin Rol Denominación Agencia financiadora
31/12/2005 31/12/2008 Investigador/a Simulación de catalizadores: metales soportados en óxidos de aluminio, titanio y cerio (MAT2005-01872) Ministerio de Educación y Ciencia (Nacional)
01/01/2013 31/12/2015 Investigador/a 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)
11/01/2002 31/03/2006 Investigador/a 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 Investigador/a 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)
01/06/2020 31/05/2023 Responsable Diseño y Modelización Computacional de Materiales Termoeléctricos Basados en Calcogenuros y Oxicalcogenuros Metálicos (PID2019-106871GB-I00) Ministerio de Ciencia, Innovación y Universidades (Nacional)
01/01/2009 31/12/2011 Investigador/a 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)
01/01/2016 31/12/2019 Investigador/a Diseño Computacional de Catalizadores Avanzados: Nanopartículas Metálicas Soportadas Sobre Óxidos Metálicos Mixtos (CTQ2015-64669-P) Ministerio de Economía y Competitividad (Nacional)
01/03/2006 28/02/2009 Investigador/a 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)
30/01/2014 31/07/2019 Investigador/a 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)

Contratos

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