Antonio Marcial Márquez Cruz
Telefono: 955421002
Email: Solicitar correo
Página personal: https://personal.us.es/marquez/
Perfil en ORCID: 0000-0001-6699-064X
Perfil en WOS: M-2878-2014
Perfil en Scopus: 35404737000
Otro enlace a Web de investigación: https://www.scopus.com/authid/detail.uri?authorId=35404737000

Grupo de Investigación: Química Teórica
Departamento/Unidad: Química Física
Situación profesional: Catedrático de Universidad

Responsable de los siguientes proyectos/ayudas en la US:

• Proyecto de investigación:
  • Predicción de propiedades termodinámicas para el descubrimiento y optimización de materiales termoeléctricos, combinando química computacional y aprendizaje automático (PID2022-138063OB-I00)
  • Búsqueda y optimización de la eficiencia termoeléctrica de escuteruditas usando bases de datos, entornos de alto rendimiento, simulaciones atomísticas y aprendizaje automático (TED2021-130874B-I00)
  • Diseño y Modelización Computacional de Materiales Termoeléctricos Basados en Calcogenuros y Oxicalcogenuros Metálicos (PID2019-106871GB-I00)
  
  

Participa en los siguientes proyectos/ayudas en la US:

• Proyecto de investigación:
  • Diseño Computacional de Catalizadores Avanzados: Nanopartículas Metálicas Soportadas Sobre Óxidos Metálicos Mixtos (CTQ2015-64669-P - Equipo de Investigación)
  • Simulación de Catalizadores: Nanopartículas de Metales y Óxidos Metálicos Depositadas en un Soporte: Estructura, Propiedades Electrónicas y Actividad Catalítica. (MAT2012-31526 - Investigador)
  • Celdas Solares con Sensibilizador: Propiedades Electrónicas de Nanoestructuras de Sulfuros Metálicos Utilizados Como Captores de Energía (Qdsc). (P12-FQM-1595 - Investigador)
  • 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 - Investigador)
  • Celdas Solares con Sensibilizador: Simulación de la Estructura de la Interfase Electrolito/Semiconductor (P08-FQM-03661 - Investigador)
  • Celdas solares con sensibilizador: simulación de la actividad del colorante en el proceso de captación de energía (EXC/2005/FQM-1126 - Investigador)
  • Simulación de catalizadores: metales soportados en óxidos de aluminio, titanio y cerio (MAT2005-01872 - Investigador)
  • Simulación de catalizadores: estructura y reactividad de metales soportados sobre óxidos y nitruros metálicos (MAT2002-00576 - Investigador)
  
  
• Contrato con empresas (Arts. 68/83 LOU):
  • Estudio computacional de la interacción entre un material silíceo y dos fluidos inmiscibles. (2264/0638 - Investigador)
  • Aplicación de Química computacional a Procesos catalíticos de Epoxidación. (1735/0638 - Investigador)
  
  
• Ayuda a la investigación:
  • Incentivo al Grupo de Investigación FQM-132 (2017/FQM-132 - Investigador)
  • Incentivo al Grupo de Investigación FQM-132 (2011/FQM-132 - Investigador)
  • Incentivo al Grupo de Investigación FQM-132 (2010/FQM-132 - Investigador)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2009/FQM-132 - Investigador)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2008/FQM-132 - Investigador)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2007/FQM-132 - Investigador)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2006/FQM-132 - Investigador)
  • Ayuda a la Consolidación del Grupo de Investigación FQM-132 (2005/FQM-132 - Investigador)
  
  

Cobertura de la base de datos de proyectos, véase aqui

Publicaciones:

Capítulos en Libros

Plata Ramos, José Javier, Nath, Pinku, Fdez. Sanz, Javier, Márquez Cruz, Antonio M.:
In silico modeling of inorganic thermoelectric materials. Pag. 446-460. En: Comprehensive Inorganic Chemistry III. Elsevier Ltd. 2023. ISBN 978-0-12-823153-1

Amaya Suarez, Javier, Remesal, Elena R., Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Computational modeling of carbon dioxide catalytic conversion. Pag. 620-640. En: Engineering Solutions for CO2 Conversion. Weinheim, Germany. Wiley-Vch Verlag Gmbh & Co. Kgaa,. 2020. ISBN 9783527346394

Dupuis, Michel, Márquez Cruz, Antonio M.:
Weak Overlap and Spin Recoupling: Application of the Cas Scf Method. Pag. 197-214. En: Recent Advances in Multireference Methods. River Edge, EE.UU. World Scientific Publishing. 1999. ISBN 981-02-3777-4

Márquez Cruz, Antonio M., Oviedo López, Jaime, Fdez. Sanz, Javier:
Distributed Computing in Quantum Chemistry:Parallel Computation of the Second Derivatives of the RHF Energy on Distributed Memory Computers. Pag. 191-196. En: Europvm'95. París, Francia. Editions Hermès. 1995

Dupuis, Michel, Chin, Steve, Márquez Cruz, Antonio M.:
Modern Tools for Including Electron Correlation in Electronic Structure Studies: Hondo and Chem-Station. Pag. 315-338. En: Relativistic and Electron Correlation Effects in Molecules and Solids. Nueva York, EE.UU. Plenum Press. 1994

Fdez. Sanz, Javier, Lüthi, H.P., Márquez Cruz, Antonio M., Sierra Macia,Maite:
Parallel Distributed Computing in Quantum Chemistry. Pag. 1-11. En: Ecuc93. Zamudio, España. 1993. ISBN 84-88734-01-8

Dupuis, Michel, Márquez Cruz, Antonio M.:
Molecular Orbital Studies of Electric Field-Controlled Electron Transfer. Pag. 3-10. En: Molecular Electronics Science and Technology. Nueva York, EE.UU. Aip. 1992

Publicaciones en Revistas

Santana Andreo, Julia, Márquez Cruz, Antonio M., Plata Ramos, José Javier, Blancas, Ernesto J., González Sánchez, José Luis, et. al.:
High-Throughput Prediction of the Thermal and Electronic Transport Properties of Large Physical and Chemical Spaces Accelerated by Machine Learning: Charting the ZT of Binary Skutterudites. En: ACS Applied Materials and Interfaces. 2024. Vol. 16. Núm. 4. Pag. 4606-4617. https://doi.org/10.1021/acsami.3c15741

Posligua, Victor, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Grau, Ricardo:
Theoretical Investigation of the Lattice Thermal Conductivities of II¿IV¿V2 Pnictide Semiconductors. En: ACS Applied Electronic Materials. 2024. Vol. 6. Núm. 5. Pag. 2951-2959. 10.1021/acsaelm.3c01242

Plata Ramos, José Javier, Blancas, Ernesto J, Márquez Cruz, Antonio M., Posligua, Victor, Fdez. Sanz, Javier, et. al.:
Harnessing the unusually strong improvement of thermoelectric performance of AgInTe 2 with nanostructuring. En: Journal of Materials Chemistry A. 2023. Vol. 31. Núm. 11. Pag. 16734-16742. 10.1039/D3ta02055j

Blancas, Ernesto J., Plata Ramos, José Javier, Santana, Julia, Lemus Prieto, Felipe, Márquez Cruz, Antonio M., et. al.:
Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials. En: Journal of Materials Chemistry A. 2022. Vol. 10. Núm. 37. Pag. 19941-19952. 10.1039/D2ta02180c

Plata Ramos, José Javier, Posligua, Victor, Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Grau, Ricardo:
Charting the Lattice Thermal Conductivities of I¿III¿VI2 Chalcopyrite Semiconductors. En: Chemistry of Materials. 2022. Vol. 34. Núm. 6. Pag. 2833-2841. 10.1021/acs.chemmater.2c00336

Amaya Suarez, Javier, Garcia Prieto, Cristina, Fernandez Martinez, Maria Dolores, Remesal, Elena R., Márquez Cruz, Antonio M., et. al.:
Optoelectronic properties of Ag2S/graphene and FeS2/graphene nanostructures and interfaces: A density functional study including dispersion forces. En: Journal of Materials Research. 2022. Vol. 37. Pag. 1047-1058. https://doi.org/10.1557/s43578-022-00509-1

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Catalytic activity of PtCu intermetallic compound for CO oxidation: a theoretical insight. En: Catalysis Today. 2022. Vol. 383. Pag. 339-344. https://doi.org/10.1016/j.cattod.2020.12.007

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
High-Throughput Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics. En: ACS Applied Materials and Interfaces. 2021. Vol. 13. Núm. 25. Pag. 29843-29857. https://doi.org/10.1021/acsami.1c08832

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Cuesta López, Santiago, Fdez. Sanz, Javier:
Connecting experimental synthetic variables with the microstructure and electronic properties of doped ferroelectric perovskites for solar cell applications using high-throughput frameworks. En: Acta Materialia. 2021. Vol. 204. Núm. 1. 10.1016/j.actamat.2020.11.008

Plata Ramos, José Javier, Remesal, Elena R., Graciani, Jesus, Márquez Cruz, Antonio M., Rodríguez, Jose A., et. al.:
Understanding the Photocatalytic Properties of Pt/CeOx/TiO2: Structural Effects on Electronic and Optical Properties. En: Chemphyschem. 2019. Vol. 20. Pag. 1624-1629. 10.1002/cphc.201900141

Plata Ramos, José Javier, Amaya Suarez, Javier, Cuesta, Santiago, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Photo-sensitizing thin-film ferroelectric oxides using materials databases and high-throughput calculations. En: Journal of Materials Chemistry A. 2019. Vol. 7. Núm. 48. Pag. 27323-27333. 10.1039/C9ta11820a

W. C. Paes, Lilian, Amaya Suarez, Javier, Márquez Cruz, Antonio M., Gerson Bernardo da Cruz, A., Fdez. Sanz, Javier:
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. En: Theoretical Chemistry Accounts. 2019. Vol. 138. Núm. 88. Pag. 1-11. https://doi.org/10.1007/s00214-019-2474-6

Kyriakou, Georgios, Márquez Cruz, Antonio M., Holgado Vázquez, Juan Pedro, Taylor, Martin J., Wheatley, Andrew E.h., et. al.:
A comprehensive experimental and theoretical study of the CO + NO reaction catalyzed by Au/Ni nanoparticles. En: ACS Catalysis. 2019. Vol. 9. Pag. 4919-4929. 10.1021/acscatal.8b05154

Romero Sarria, Francisca, Amaya Suarez, Javier, Márquez Cruz, Antonio M., Laguna Espitia, Oscar Hernando, Odriozola Gordon, José Antonio, et. al.:
Improving the Activity of Gold Nanoparticles for the Water Gas Shift Reaction using TiO2-Y2O3: an Example of Catalysts Design. En: Physical Chemistry Chemical Physics. 2018. Vol. 20. 10.1039/c8cp03706j

Romero Sarria, Francisca, Amaya Suarez, Javier, Márquez Cruz, Antonio M., Laguna Espitia, Oscar Hernando, Fdez. Sanz, Javier:
Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2-Y2O3: an example of catalyst design. En: Physical Chemistry Chemical Physics. 2018. Vol. 20. Pag. 22076-22083. 10.1039/c8cp03706j

Plata Ramos, José Javier, Pacheco, Laura C., Remesal, Elena R., Masa, Maria O., Vega, Luis, et. al.:
Analysis of the variables that modify the robustness of Ti-SiO2 catalysts for alkene epoxidation: Role of silylation, deactivation and potential solutions. En: Molecular Catalysis. 2018. Vol. 459. Pag. 55-60. https://doi.org/10.1016/j.mcat.2018.08.010

Plata Ramos, José Javier, Amaya Suarez, Javier, Márquez Cruz, Antonio M., Odriozola Gordon, José Antonio, Fdez. Sanz, Javier:
Improving the activity of gold nanoparticles of the water-gas shift reaction using TiO2-Y2O3: an example of catalyst design. En: Physical Chemistry Chemical Physics. 2018. Vol. 20. Pag. 22076-22083

Remesal, Elena R., Amaya Suarez, Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Adsorption of Prototypical Asphaltenes on Silica: First-Principles DFT Simulations Including Dispersion Corrections. En: The Journal of Physical Chemistry B. 2018. Vol. 122. Núm. 2. Pag. 618-624. 10.1021/acs.jpcb.7b05188

Márquez Cruz, Antonio M., Amaya Suarez, Javier:
Ag2S Quantum Dot-Sensitized Solar Cells by First Principles: The Effect of Capping Ligands and Linkers. En: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2017. Vol. 121. Pag. 7290-7296. 10.1021/acs.jpca.7b07731

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Ag2S Quantum Dot-Sensitized Solar Cells by First Principles: The Effect of Capping Ligands and Linkers. En: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2017. Vol. 121. Pag. 7290-7296. 10.1021/acs.jpca.7b07731

Paes, Lilian Weitzel Coelho, Amaya Suarez, Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
First-principles study of nickel complex with 1,3-dithiole-2-thione-4,5-dithiolate ligands as model photosensitizers. En: Theoretical Chemistry Accounts. 2017. Vol. 136. Núm. 71. Pag. 1-9. 10.1007/s00214-017-2098-7

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Effects of the capping ligands, linkers and oxide surface in the electron injection mechanism of copper sulfide Quantum Dots sensitized solar cells. En: Physical Chemistry Chemical Physics. 2017. Vol. 19. Núm. 22. Pag. 14580-14587. 10.1039/C7cp01076a

Remesal, Elena R., Amaya Suarez, Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Molecular Dynamics Simulations of the Role of Salinity and Temperature on the Hydrocarbon/Water Interfacial Tension. En: Theoretical Chemistry Accounts. 2017. Vol. 136. Núm. 66. DOI 10.1007/s00214-017-2096-9

Márquez Cruz, Antonio M., Pacheco Cabrera, Laura Cristina, Fdez. Sanz, Javier:
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin¿orbit coupling effects. En: Theoretical Chemistry Accounts. 2017. Vol. 136. Pag. 58-1-58-7. 10.1007/s00214-017-2085-z

Fdez. Sanz, Javier, Espinós Manzorro, Juan Pedro, Márquez Cruz, Antonio M., Rodríguez González Elipe, Agustín, Lambert, Richard:
Critical Role of Oxygen in Silver-Catalyzed Glaser-Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles. En: ACS Catalysis. 2017. Vol. 7. Pag. 3113-3120. 10.1021/acscatal.7b00431

Martín Herrera, Victoria Isabel, Ostos Marcos, Francisco José, Angulo Alvarez, Manuel, Márquez Cruz, Antonio M., Lopez Cornejo, María del Pilar, et. al.:
Host-guest interactions between cyclodextrins and surfactants with functional groups at the end of the hydrophobic tail. En: Journal of Colloid and Interface Science. 2017. Vol. 491. Pag. 336-348. 10.1016/j.jcis.2016.12.040

Remesal, Elena R., Amaya Suarez, Javier, Graciani, Jesus, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Adsorption of prototypical amino acids on silica: Influence of the pre-adsorbed water multilayer. En: Surface science. 2016. Vol. 646. Pag. 239-246. 10.1016/j.susc.2015.07.012

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Structural electronic and optical properties of copper, silver and gold sulfide: a DFT study. En: Theoretical Chemistry Accounts. 2016. Vol. 135. Núm. 70. 10.1007/s00214-016-1832-x

Romero Sarria, Francisca, Plata Ramos, José Javier, Laguna Espitia, Oscar Hernando, Márquez Cruz, Antonio M., Centeno Gallego, Miguel Angel, et. al.:
Surface oxygen vacancies in gold based catalysts for CO oxidation. En: RSC Advances. 2014. Vol. 4. Pag. 13145-13152. 10.1039/c3ra46662k

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Fdez. Sanz, Javier:
Understanding the Interplay of Dopants, Interfaces, and Anionic Conductivity in Doped Ceria/Zirconia Heteroepitaxial Structures. 2014. Vol. 26. Núm. 11. Pag. 3385-3390. 10.1021/cm500415h

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Transport porperties in CeO2 (111) Surface: Form Charge Distribution to Ion-Electron Collaborative Migration. En: The Journal of Physical Chemistry B. 2013. Vol. 117. Núm. 48. Pag. 25497-25503. 10.1021/jp4066532

Zayed, Ala' Omar Hasan, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Nanosized CoO films on the alpha-Al2O3 (0001) surface. A density functional study. En: The Journal of Physical Chemistry B. 2013. Vol. 117. Núm. 44. Pag. 22714-22722. 10.1021/jp406016z

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Fdez. Sanz, Javier:
Electron Mobility via Polaron Hopping in Bulk Ceria: A First-Principles Study. En: The Journal of Physical Chemistry B. 2013. Vol. 117. Núm. 28. Pag. 14502-14509. 10.1021/jp402594x

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surface. En: Theoretical Chemistry Accounts. 2013. Vol. 132. 10.1007/s00214-012-1311-y

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Ortega García, Yanaris, Fdez. Sanz, Javier, Kubacka, Anna, et. al.:
Making Photo-selective TiO2 Materials by Cation-Anion Codoping: From Strucutre and Electronic Properties to Photoactivity. En: The Journal of Physical Chemistry C. 2012. Vol. 116. Núm. 35. Pag. 18759-18767. 10.1021/jp3045143

Plata Ramos, José Javier, Ruiz Tagle Gutiérrez, Igor Alberto, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Ceria(100) Nanotubes with Negative Strain Energy: A First-Principles Prediction. En: The Journal of Physical Chemistry Letters. 2012. Vol. 3. 10.1021/jz300731n

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Improving the density functional theory+U description of CeO2 by including the contribution of the O 2p electrons. En: The Journal of Chemical Physics. 2012. Vol. 136. Núm. 4. Pag. 041101-041105. 10.1063/1.3678309

Sanchez de Armas, Mª del Rocío, San Miguel Barrera, Miguel Angel, Oviedo López, Jaime, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Electronic Structure and Optical Spectra of Catechol on Tio2 Nanoparticles from Real Time Td-DFT Simulationsw. En: Physical Chemistry Chemical Physics. 2011. Vol. 13. Núm. 4. Pag. 1506-1514

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Ortega García, Yanaris, Fdez. Sanz, Javier:
Structural Defects in W-Doped Tio2 (101) Anatase Surface: Density Functional Study. En: The Journal of Physical Chemistry C. 2011. Vol. 115. Núm. 34. Pag. 16970-16976

Plata Ramos, José Javier, Collico, Veronica, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Understanding Acetaldehyde Thermal Chemistry on the Tio2 (110) Rutile Surface: from Adsorption to Reactivity. En: The Journal of Physical Chemistry C. 2011. Vol. 115. Pag. 2819-2825

Graciani Alonso, Jesus, Márquez Cruz, Antonio M., Plata Ramos, José Javier, Ortega García, Yanaris, Cruz Hernández, Norge, et. al.:
Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: the Case of Ceo2 and Ce2o3. En: Journal of Chemical Theory and Computation. 2011. Vol. 7. Pag. 56-65

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Sánchez Avellaneda, Rafael, Dominguez Leal, Maria Isabel, et. al.:
Gold Nanoparticles on Yttrium Modified Titania: Support Properties and Catalytic Activity. En: Topics in Catalysis. 2011. Vol. 54. Pag. 219-228

Márquez Cruz, Antonio M., Graciani Alonso, Jesus, Fdez. Sanz, Javier:
Charge State of Metal Atoms on Oxide Supports: a Systematic Study Based on Simulated Infrared Spectroscopy and Density Functional Theory. En: Theoretical Chemistry Accounts. 2010. Vol. 126. Pag. 265-273

Graciani Alonso, Jesus, Fernández Sanz, Javier, Márquez Cruz, Antonio M.:
A Density Functional Study of Initial Steps in the Oxidation of Early Transition Metal Nitrides, Mn (M = SC, Ti, and V). En: The Journal of Physical Chemistry C. 2009. Vol. 113. Núm. 3. Pag. 930-938

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on Tio2 (110). a Density Functional Study. En: The Journal of Physical Chemistry C. 2009. Vol. 113. Núm. 46. Pag. 19973-19980

Fernández Sanz, Javier, Márquez Cruz, Antonio M.:
Adsorption of PD Atoms and Dimers on the Tio2 (110) Surface: a First Principles Study. En: The Journal of Physical Chemistry C. 2007. Vol. 111. Núm. 10. Pag. 3949-3955

Fernández Sanz, Javier, Márquez Cruz, Antonio M.:
Structure and Dynamics of Methyl-Substituted Beryllocene: [be(C5me5)(2)]. En: Theoretical Chemistry Accounts. 2006. Vol. 116. Núm. 4-5. Pag. 480-485

Cruz Hernández, Norge, Graciani Alonso, Jesus, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
CU, Ag and Au Atoms Deposited on the [alpha]-Al2o3(0 0 0 1) Surface: a Comparative Density Functional Study. En: Surface science. 2005. Vol. 575. Núm. 1-2. Pag. 189-196

Graciani Alonso, Jesus, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
Role of Vacancies in the Structural Stability of Alpha-Tio: a First-Principles Study Based on Density-Functional Calculations. En: Physical review. B, Condensed Matter. 2005. Vol. 72. Núm. 5. Pag. 1-6

Piquemal, Jean Philip, Márquez Cruz, Antonio M., Parisel, Olivier, Giessner Prettre, Claude:
A Csov Study of the Difference Between HF and DFT Intermolecular Interaction Energy Values: the Importance of the Charge Transfer Contribution. En: Journal of Computational Chemistry. 2005. Vol. 26. Núm. 10. Pag. 1052-1062

Márquez Cruz, Antonio M., Fernández Sanz, Javier:
Adsorption of PD Atoms on Gamma-Al2o3: a Density Functional Study of Metal-Support Interactions. En: Applied Surface Science. 2004. Vol. 238. Núm. 1-4. Pag. 82-85

Cruz Hernández, Norge, Márquez Cruz, Antonio M., Fernández Sanz, Javier, Gomes, J.R.B., Illas, Francesc:
Density Functional Theory Study of CO, Rh, and IR Atoms Deposited on the Alpha-Al2o3(0001) Surface. En: The Journal of Physical Chemistry B. 2004. Vol. 108. Núm. 40. Pag. 15671-15678

Espinosa García,Joaquín, Márquez Cruz, Antonio M., Dóbé, Sándor:
Theoretical Enthalpy of Formation of the Acetonyl Radical. En: Chemical Physics Letters. 2003. Vol. 373. Núm. 3-4. Pag. 350-356

Espinosa García,Joaquín, Márquez Cruz, Antonio M.:
Theoretical Study of the [clhcl] Pre-Reactive Complex. En: Chemical Physics Letters. 2003. Vol. 377. Núm. 5-6. Pag. 613-619

Conejo Argandoña, Mª del Mar, Fernández Lainez, Rafael, Rio Díaz Jara, Diego del, Carmona Guzmán, Ernesto, Monge, Angeles, et. al.:
Synthesis, Solid-State Structure, and Bonding Analysis of the Beryllocenes [be(C5me4h)(2)], [be(Be5c5me5)(2)], and [be(C5me5)(C5me4h)]. En: Chemistry: A European Journal. 2003. Vol. 9. Núm. 18. Pag. 4452-4461

Ledecq, Marie, Lebon, Florence, Durant, Francois, Giessner Prettre, Claude, Márquez Cruz, Antonio M., et. al.:
Modeling of Copper(II) Complexes With the Sibfa Polarizable Molecular Mechanics Procedure. Application to a New Class of HIV-1 Protease Inhibitors. En: The Journal of Physical Chemistry B. 2003. Vol. 107. Pag. 10640-10652

Gomes, J.R.B., Illas, Francesc, Cruz Hernández, Norge, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
Interaction of PD With Alpha-Al2o3(0001): a Case Study of Modeling the Metal-Oxide Interface on Complex Substrates. En: Physical review. B, Condensed Matter. 2002. Vol. 65. Núm. 12

Janusz, Rak, Voityuk, Alexander A., Márquez Cruz, Antonio M., Rösch, Notker:
The Effect of Pyrimidine Bases on the Hole-Transfer Coupling in DNA. En: The Journal of Physical Chemistry B. 2002. Vol. 106. Núm. 32. Pag. 7919-7926

Márquez Cruz, Antonio M.:
Incorporation of Nitrogen Into Alpon and Mixed Malpon(M=ga, in, TL): Effects on Structure and Thermal Stability. En: Materials Science Forum. 2002. Vol. 383. Pag. 97-104

Dupuis, Michel, Márquez Cruz, Antonio M.:
The Rys Quadrature Revisited: a Novel Formulation for the Efficient Computation of Electron Repulsion Integrals Over Gaussian Functions. En: The Journal of Chemical Physics. 2001. Vol. 114. Núm. 5. Pag. 2067-2078

Fernández Sanz, Javier, Jiménez Calzado, Mª Carmen, Márquez Cruz, Antonio M.:
DFT Versus CI Determination of the Electron-Transfer Matrix Element in Some Case Examples. En: International Journal of Quantum Chemistry. 2000. Vol. 76. Núm. 3. Pag. 458-463

Fressigné, Catherine, Maddaluno, Jacques, Márquez Cruz, Antonio M., Giessner Prettre, Claude:
A DFT Theoretical Analysis of Aldehyde Condensation Pathways Onto Methyllithium, Lithium Dimethylamide, and Their Aggregates. En: The Journal of Organic Chemistry. 2000. Vol. 65. Núm. 26. Pag. 8899-8907

Fernández Sanz, Javier, Cruz Hernández, Norge, Márquez Cruz, Antonio M.:
A First Principles Study of PD Deposition on the Tio2(110) Surface. En: Theoretical Chemistry Accounts. 2000. Vol. 104. Núm. 3-4. Pag. 317-322

Benitez Jimenez, Jose Jesus, Oviedo López, Jaime, Márquez Cruz, Antonio M., Fernández Sanz, Javier, Odriozola Gordon, José Antonio:
Meeting-Abstract: AB Initio and Experimental Studies on the Structure of Amorphous Aluminosphosphate Oxynitrides (Alpon). En: Materials Science Forum. 2000. Núm. 325-326. Pag. 313-318

Márquez Cruz, Antonio M., Fernández Sanz, Javier, Odriozola Gordon, José Antonio:
Theoretical Investigations of NMR Chemical Shieldings on the Alpon Catalyst System. En: Journal of Non-Crystalline Solids. 2000. Vol. 263-264. Pag. 189-194

Bredow, T., Márquez Cruz, Antonio M., Pacchioni, Gianfranco:
Analysis of Electronic Contributions to the Vibrational Frequency of CO/Cu2o(111). En: Surface science. 1999. Vol. 430. Núm. 1-3. Pag. 137-145

Márquez Cruz, Antonio M., Lopez, Nuria, García Hernández,Maite, Illas, Francesc:
Similarities and Differences in the Hartree-Fock and Density- Functional Description of the Chemisorption Bond. En: Surface science. 1999. Vol. 442. Núm. 3. Pag. 463-476

Fernández Sanz, Javier, Oviedo López, Jaime, Márquez Cruz, Antonio M., Odriozola Gordon, José Antonio, Montes Ramirez, Mario:
Adsorption of Acetone Onto Mgo: Experimental and Theoretical Evidence for the Presence of a Surface Enolate. En: Angewandte Chemie (International Edition). 1999. Vol. 38. Núm. 4. Pag. 506-509

Márquez Cruz, Antonio M., Fernández Sanz, Javier, Benitez Jimenez, Jose Jesus, Centeno Gallego, Miguel Angel, Odriozola Gordon, José Antonio:
The Short-Range Structure of Aluminophosphate Oxynitride Catalysts. an AB Initio and Experimental Study. En: The Journal of Physical Chemistry B. 1999. Vol. 103. Núm. 49. Pag. 10850-10857

Pacchioni, Gianfranco, Ierano, Gianluigi, Márquez Cruz, Antonio M.:
Optical Absorption and Nonradiative Decay Mechanism of e ' Center in Silica. En: Physical Review Letters. 1998. Vol. 81. Núm. 2. Pag. 377-380

Fernández Sanz, Javier, Rabaa, H, Poveda, Flor Marina, Márquez Cruz, Antonio M., Jiménez Calzado, Mª Carmen:
Meeting-Abstract: Theoretical Models for Gamma -al/Sub 2/o/Sub 3/ (110) Surface Hydroxylation: an AB Initio Embedded Cluster Study. En: International Journal of Quantum Chemistry. 1998. Vol. 70. Núm. 2. Pag. 359-365

Oviedo López, Jaime, Jiménez Calzado, Mª Carmen, San Miguel Barrera, Miguel Angel, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
An AB Initio Study of the Ch2o Adsorption on the Mgo (100) Surface. Effects of Replacing the Active Mg2+ Ion by Different Metallic Cations. En: Journal of Molecular Structure. 1997. Vol. 390. Núm. 1-3. Pag. 177-181

Illas, Francesc, Zurita, Silvia, Márquez Cruz, Antonio M., Rubio, Jaime:
On the Bonding Mechanism of CO to Pt(111) and Its Effect on the Vibrational Frequency of Chemisorbed CO. En: Surface science. 1997. Vol. 376. Núm. 1-3. Pag. 279-296

Márquez Cruz, Antonio M., Oviedo López, Jaime, Fernández Sanz, Javier, Dupuis, Michel:
Parallel Computation of Second Derivatives of RHF Energy on Distributed Memory Computers. En: Journal of Computational Chemistry. 1997. Vol. 18. Núm. 2. Pag. 159-168

Pacchioni, Gianfranco, Ferrari, Anna Maria, Márquez Cruz, Antonio M., Illas, Francesc:
Importance of Madelung Potential in Quantum Chemical Modeling of Ionic Surfaces. En: Journal of Computational Chemistry. 1997. Vol. 18. Núm. 5. Pag. 617-628

Márquez Cruz, Antonio M., Fernández Sanz, Javier:
Structure of a Mononuclear Rhenium Catalyst Supported on Mgo: an AB Initio Study. En: Journal of Molecular Catalysis A: Chemical. 1997. Vol. 119. Núm. 1-3. Pag. 195-200

Márquez Cruz, Antonio M., Oviedo López, Jaime, Fernández Sanz, Javier, Benitez Jimenez, Jose Jesus, Odriozola Gordon, José Antonio:
Geometric and Electronic Structure of Amorphous Aluminophosphates. AB Initio and Experimental Studies. En: The Journal of Physical Chemistry B. 1997. Vol. 101. Núm. 46. Pag. 9510-9516

San Miguel Barrera, Miguel Angel, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
A Theoretical Study of Znch2 and Znsnh2 Electronic Structure and the Znch2-Hznch Photolytic Rearrangement. En: Journal of Physics and Chemistry of Solids. 1996. Vol. 118. Núm. 2. Pag. 429-436

San Miguel Barrera, Miguel Angel, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
Molecular and Electronic Structure of Zinc Carbyne, Hznch, and Zinc Stannyne, Hznsnh, from AB Initio Calculations. En: Journal of physical chemistry (1952). 1996. Vol. 100. Núm. 5. Pag. 1600-1604

Espinosa García,Joaquín, Corchado, José Carlos, Fernández Sanz, Javier, Márquez Cruz, Antonio M.:
Theoretical Values of the Enthalpies of Formation of the Nhx (X=1, 2, 3) Compounds - Importance of the Core-Correlation Effects. En: Chemical Physics Letters. 1995. Vol. 233. Núm. 3. Pag. 220-226

Capitan Aranda, Maria Jose, Odriozola Gordon, José Antonio, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
AB-Initio Scf-MO Study of the Chemisorption of Methane on al and la Oxide Surfaces. En: Journal of Catalysis. 1995. Vol. 156. Núm. 2. Pag. 273-278

Capitan Aranda, Maria Jose, Centeno Gallego, Miguel Angel, Malet Maenner, Maria del Pilar, Carrizosa Esquivel, Ignacio, Odriozola Gordon, José Antonio, et. al.:
Drifts, XPS, XAS, and AB-Initio Study of Lanthanide Oxides Supported on Gamma-Al2o3. En: Journal of physical chemistry (1952). 1995. Vol. 99. Núm. 13. Pag. 4655-4660

Mejias Romero, Jose Antonio, Márquez Cruz, Antonio M., Fernández Sanz, Javier, Fernández García,M, Ricart, Josep Manel, et. al.:
On Modeling the Interaction of CO on the Mgo(100) Surface. En: Surface science. 1995. Vol. 327. Núm. 1-2. Pag. 59-73

Illas, Francesc, Zurita, Silvia, Rubio, Jaime, Márquez Cruz, Antonio M.:
Origin of the Vibrational Shift of CO Chemisorbed to Pt(111). En: Physical review. B, Condensed Matter. 1995. Vol. 52. Núm. 16. Pag. 12372-12379

Márquez Cruz, Antonio M., Dupuis, Michel:
Parallel Computation of the Mp2 Energy on Distributed-Memory Computers. En: Journal of Computational Chemistry. 1995. Vol. 16. Núm. 4. Pag. 395-404

Sierra del Pino,Rafael, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Pente (Unix). En: QCPE Bulletin. 1995. Vol. 15. Núm. 4. Pag. 80-80

Márquez Cruz, Antonio M., Anguiano Cristobal, Julio, González González, Antonio Gustavo, Fdez. Sanz, Javier:
A Theoretical Approach to the Molecular Structure of Vinylstannane and Some Structural Isomers. En: Journal of Organometallic Chemistry. 1995. Vol. 486. Pag. 45-50

Márquez Cruz, Antonio M., Fernández Sanz, Javier:
AB Initio Casscf Study of the Electronic Structure of the Transition-Meta Alkylidene-Like Complexes MO-M H2 (M =c, Si, Ge, and Sn). En: Journal of Physics and Chemistry of Solids. 1992. Vol. 114. Núm. 25. Pag. 10019-10024

González González, Antonio Gustavo, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
An Iterative Algorithm for Consistent and Unbiased Estimation of Linear Regression Parameters When There Are Errors in Both the X and y Variables. En: Computers & Chemistry. 1992. Vol. 16. Núm. 1. Pag. 25-27

Márquez Cruz, Antonio M., Anguiano Cristobal, Julio, Fdez. Sanz, Javier:
A Theoretical Approach to the Molecular Structure and Vibrational Spectrum of the Alc2h4 Complex from Casscf and Uhf Second-Order Perturbation Calculations. En: Journal of physical chemistry (1952). 1992. Vol. 96. Pag. 2115-2118

Márquez Cruz, Antonio M., Daniel, Chantal, Fdez. Sanz, Javier:
The Vacuum-Ultraviolet Spectrum of Fe(CO)5: an Experimental Analysis Supported by a Casscf CCI Study of the Rydberg States. En: Journal of physical chemistry (1952). 1992. Pag. 121-123

Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
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. En: Journal of Physics and Chemistry of Solids. 1992. Vol. 114. Pag. 2903-2909

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Gelizé, Michel, Dargelos, Alain:
The Vacuum Ultraviolet Spectrum of [mn2(CO)10]. En: Journal of Organometallic Chemistry. 1992. Vol. 434. Pag. 235-240

Gao, y, Frost Jensen, A., Pressprich, M.R., Coppens, P., Márquez Cruz, Antonio M., et. al.:
Valence Contrast by Synchroton Resonance Scattering: Application to a Mixed-Valence Manganese Compound. En: Journal of Physics and Chemistry of Solids. 1992. Vol. 114. Pag. 9214-9215

Márquez Cruz, Antonio M., Fernández Sanz, Javier, Gelizé, Michel, Dargelos, Alain:
AB Initio Calculations of Molecular and Electronic Structure of Disilane. I. Molecular Force Field and Vibrational Spectrum. En: Chemical Physics. 1991. Vol. 149. Núm. 3. Pag. 311-318

Gelizé, Michel, Dargelos, Alain, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
AB Initio Calculations of Molecular and Electronic Structure of Disilane. II Photoelectron and Vacuum UV Electronic Spectra. En: Chemical Physics. 1991. Vol. 149. Núm. 3. Pag. 333-339

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Dargelos, Alain:
Pente: a Driver for Molecular Optimizations. En: QCPE Bulletin. 1989. Vol. 9. Núm. 2. Pag. 55-56

Fdez. Sanz, Javier, Márquez Cruz, Antonio M.:
Pente: Molecular Optimization Driver. En: QCPE Bulletin. 1989. Vol. 9. Núm. 4. Pag. 127-127

Fdez. Sanz, Javier, Márquez Cruz, Antonio M.:
Molecular Structure and Vibrational Analysis of Distannene from AB Initio Second-Order Perturbation Calculations. a Theoretical Approach to the Tin-X Bond (X=c, Si, Ge, and Sn). En: Journal of physical chemistry (1952). 1989. Vol. 93. Pag. 7328-7333

Márquez Cruz, Antonio M., González González, Antonio Gustavo, Fdez. Sanz, Javier:
AB Initio CI Calculations on the Molecular Structure of Sn2h4 Isomers. En: Chemical Physics. 1989. Vol. 138. Pag. 99-104

Fdez. Sanz, Javier, Márquez Cruz, Antonio M., Pouchan, Claude:
Vibrational Spectra of Stannane: Harmonic Force Field, Raman, and IR Intensities from AB Initio Correlated Wavefunctions. En: Chemical Physics. 1989. Vol. 130. Pag. 451-456

Márquez Cruz, Antonio M.:
Backup para Interface Beta, Versión 3.0. En: Microhobby. 1984. Vol. 123. Pag. 28-29

Otra participación en Libros de Actas

Sánchez Marcos, Enrique (Editor/a), Márquez Cruz, Antonio M. (Editor/a):
Electronic Structure: Principles and Applications. Espa2002. 2002. Departamento de Química Física. Universidad de Sevilla

Aportaciones a Congresos

Posligua, Victor, Márquez Cruz, Antonio M., Plata Ramos, José Javier, Fdez. Sanz, Javier, Grau Crespo, Ricardo:
Unravelling the role of chemical composition in the thermal transport properties of I-III-VI2 chalcopyrites semiconductors. Sesión no plenaria en Congreso. CMD30 FisMat 2023. Milán (Italia). 2023

Márquez Cruz, Antonio M., Blancas, Ernesto J., Lobato, Álvaro, Plata Ramos, José Javier, Otero de la Roza, Alberto, et. al.:
Tunning the thermal conductivity of filled skutterudites by pressure. Sesión no plenaria en Congreso. CMD30 FisMat 2023. Milán (Italia). 2023

Plata Ramos, José Javier, Blancas, Ernesto J., Márquez Cruz, Antonio M., Posligua, Victor, Fdez. Sanz, Javier, et. al.:
High-throughput optimization of the thermoelectric efficiency of chalcogenides through nano-structuring: ab-initio calculations, machine learning and more. Sesión plenaria en Congreso. 3rd Iberian Thermoeletric Workshop ITW-2023. Campus Tecnológico e Nuclear of IST-UL, Lisbon, Portugal. 2023

Remesal, Elena R., Márquez Cruz, Antonio M., Blancas, Ernesto, Posligua, Victor, Plata Ramos, José Javier, et. al.:
Modelling the lattice thermal conductivity of skutterudites: ab¿initio calculations, machine learning and more. Poster en Congreso. 19th EUROPEAN CONFERENCE ON THERMOELECTRICS. Praga. 2023

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Blancas, Ernesto J, Posligua, Victor, Grau, Ricardo, et. al.:
High¿throughput and accurate prediction of the thermal and electron transport properties of large chemical spaces accelerated by machine learning. Poster en Congreso. 19th EUROPEAN CONFERENCE ON THERMOELECTRICS. Praga. 2023

Posligua, Victor, Remesal, Elena R., Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
High-throughput screening of thermoelectric materials by machine learning. Sesión plenaria en Congreso. Químicos Teóricos Expresión Latina. , - Montevideo, Uruguay. 2023

Lobato, Álvaro, Blancas, Ernesto, Izquierdo Ruiz, Fernando, Márquez Cruz, Antonio M., Otero de la Roza, Alberto, et. al.:
Enhancing thermoelectric power in skutterudites by tuning chemical interactions under pressure. Conferencia Congreso no publicada. 28th AIRAPT and 60th EHPRG. Edimburgo (Reino Unido). 2023

Márquez Cruz, Antonio M., Caro Campos, Irene, Plata Ramos, José Javier, Fdez. Sanz, Javier:
Physical Insights on the Chemical Factors that Influence the Thermoelectric Properties in Cu- and Ag-based Sulvanites. Sesión plenaria en Congreso. 3rd Iberian Thermoeletric Workshop (ITW-2023). Campus Tecnológico e Nuclear of IST-UL. 2023

Santana, Julia, Blancas, Ernesto, Márquez Cruz, Antonio M., Plata Ramos, José Javier, Fdez. Sanz, Javier:
Exploring the properties of thermoelectric materials from high-throughput computations. Sesión plenaria en Congreso. Zcam-Aseva Metal-Oxide Ultrathin Films and Nanostructures. Zaragoza. 2022

Blancas, Ernesto, Santana, Julia, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
High-throughput screening of thermoelectric materials by machine learning. Sesión plenaria en Congreso. XX MRS Meeting. Foz Iguazú (Brasil). 2022

Santana, Julia, Blancas, Ernesto J., Plata Ramos, José Javier, Fdez. Sanz, Javier, Márquez Cruz, Antonio M.:
Accelerated Screening of the Thermoelectric Efficiency of Skutterudites by Machine Learning. Poster en Congreso. 12th Congress on Electronic Structure: Principles and Applications. Vigo. 2022

Plata Ramos, José Javier, Blancas, Ernesto, Santana, Julia, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Exploring the role of chemical composition in the lattice thermal conductivity of thermoelectric materials assisted by machine learning. Sesión plenaria en Congreso. 12th Congress on Electronic Structure: Principles and Applications. Vigo. 2022

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Amaya Suarez, Javier, Fdez. Sanz, Javier:
A combinatorial approach for the study of disordered photo sensitized ferroelectric materials. Sesión no plenaria en Congreso. 3rd International Conference on Applied Surface Science. Pisa, Italia. 2019

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Amaya Suarez, Javier, Fdez. Sanz, Javier:
A combinatorial approach for the study of disordered photosensitized ferroelectric materials. Ponencia en Congreso. 50 Years of Quantum Chemistry in Strasbourg. Estrasburgo (Francia). 2019

Remesal, Elena R., Fdez. Sanz, Javier, Graciani, Jesus, Márquez Cruz, Antonio M.:
Catalytic activity: Potassium as a promoter. Poster en Congreso. XXXVII Reunión Bienal de la Real Sociedad Española de Química. Donostia-San Sebastían. 2019

Plata Ramos, José Javier, Amaya Suarez, Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Combining material databases and high-throughput computing for the discovery of new photo-sensitized ferroelectric materials. Ponencia en Congreso. 14th International Conference on Materials Chemistry. Birmingham - Reino Unido. 2019

Plata Ramos, José Javier, Amaya Suarez, Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Photo-sensitizing ferroelectric oxides using materials databases and high-throughput calculations. Ponencia en Congreso. Theoretical Chemistry and Computational Modeling: 20 years promoting Excellence in Science. San Sebastian. 2019

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Combining high-throughput and high-performance computing for the discovery of new photo-sensitized ferroelectric structures. Ponencia en Congreso. IUMRS-ICAM International Conference on Advanced Materials. Niza, Francia. 2019

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Design of Epitaxially Grown Ferroelectric Perovksite Photosensitizers from High-Throughput Computations. Comunicación en congreso. The 17th International Conference on the Formation of Semiconductor Interfaces. Shanghai, China. 2019

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
High-throughput search of substrates for the discovery of new epitaxy photo-sensitized ferroelectric structures. Comunicación en congreso. 3rd International Conference on Applied Surface Science. Pisa, Italia. 2019

Amaya Suarez, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Optoelectronic properties of copper sulfide nanoparticles. Poster en Congreso. 10th Congress on Electronic Structure: Principles and Applications. Castellón (España). 2016

Remesal, Elena R., Amaya Suarez, Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Rincón, Cristina, et. al.:
Interfacial tension determination in hydrocarbon brine mixtures. Poster en Congreso. 10th Congress on Electronic Structure: Principles and Applications. Castellon, España. 2016

Márquez Cruz, Antonio M., Hermosa Tena, María Isabel, Fdez. Sanz, Javier:
Acetaldehyde adsorption and reactivity on the CeO2 (100) surface. Comunicación en congreso. 10th Congress on Electronic Structure: Principles and Applications. Castellón (España). 2016

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Fdez. Sanz, Javier:
Understanding the Interplay of Dopants, Interfaces and Anionic Conductivity in Doped Ceria/Zirconia Heteroepitaxial Structures. Comunicación en congreso. 9th Congress on Electronic Structure Principles and Applications. Badajoz (Badajoz). 2014

Fdez. Sanz, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M.:
Charge Transport at CeO2 Interfaces: Electron Mobility and Oxygen Ion Migration. Sesión plenaria en Congreso. Workshop on QUANTUM SYSTEMS IN CHEMISTRY, PHYSICS, AND BIOLOGY. Paraty, Rio de Janeiro, Brazil. 2013

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Ortega García, Yanaris, Fdez. Sanz, Javier, Colon Ibañez, Gerardo, et. al.:
Diseño de materiales fotocatalíticos basados en TiO2 mediante codopado anión-catión: una aproximación multidisciplinar. Comunicación en congreso. SECAT'13 Catalizadores y Reactores Estructurados. 2013

Pacheco Cabrera, Laura Cristina, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
THEORETICAL STUDY OF THE ADSORPTION OF (PbS)n QUANTUM DOTS ON THE TiO2 SURFACE. Poster en Congreso. Reunión Ibérica de Adsorción Sevilla. Ria 201. 2012

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Gold Adsorption in New 1D Ceria Materials: from atomistic to Nanoscale Models. Poster en Congreso. Reunión Ibérica de Adsorción Sevilla. Ria 201. 2012

Fdez. Sanz, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Ruiz Tagle, Igor:
Ceria (100) Nanotubes with Negative Strain Energy: A First-Principles Prediction. Poster en Congreso. Electronic Structure: Principles and Applications (Barcelona 2012). 2012

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Ortega García, Yanaris, Fdez. Sanz, Javier, Colon Ibañez, Gerardo:
Making Photo-selective TiO2 mateials by cation-anion codoping: from structure and electronic properties to photoactivity. Poster en Congreso. Electronic Structure: Principles and Applications (Barcelona 2012). 2012

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fernández Sanz, Javier:
Transport properties in CeO2: From electron transfer to ion-electron coupling. Poster en Congreso. Electronic Structure Principles and applications 2012. 2012

Fdez. Sanz, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M.:
Charge Transport in CeO2: Electron Mobility via Polaron Hopping and Ion-electron Coupling. Ponencia en Congreso. Theory and Applications of Computational Chemistry. Pavia, Italia. 2012

Romero Sarria, Francisca, Plata Ramos, José Javier, Sánchez Avellaneda, Rafael, Márquez Cruz, Antonio M., Fdez. Sanz, Javier, et. al.:
Role des lacunes d'oxygène dans des catalyseurs d'or: dynamique de surface. Ponencia en Congreso. Rèunion plèniére du GDR OR-NANO. Poitiers (France). 2012

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Electronic Properties and Structure of 1d Ceria Materials: From Atomistic to Nanoscale Models. Poster en Congreso. Mini 2012. 2012

Fdez. Sanz, Javier, Plata Ramos, José Javier, Márquez Cruz, Antonio M.:
Theoretical characterization of electron mobility via polaron hopping in strongly correlated systems: The case of bulk ceria. Comunicación en congreso. Understanding Structure and Functions of Reducible Oxide Systems - A Challenge for Theory and Experiment. 2011

Plata Ramos, José Javier, Ruiz Tagle Gutiérrez, Igor Alberto, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Electronic Properties and Structure of 1d Ceria Materials: from Atomistic to Nanoscale Models. Poster en Congreso. Watoc 2011. Santiago de Compostela. 2011. Watoc 2011. 151. 151

Márquez Cruz, Antonio M., Plata Ramos, José Javier, Collico, Veronica, Fdez. Sanz, Javier:
Understanding Acetaldehyde Thermal Chemistry on the Tio2 (110) Rutile Surface: from Adsorption to Reactivity. Conferencia Congreso no publicada. Watoc 2011. Santiago de Compostela. 2011. Watoc 2011. 1. 1

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Gold Nanoparticles on y Modified Tio2: from Structure and Electronic Properties to Reactivity. Poster en Congreso. Electronic Structure Principles and Applications. Oviedo. 2010. Electronic Structure Principles and Applications. 139. 139

Ortega García, Yanaris, Plata Ramos, José Javier, Márquez Cruz, Antonio M., Cruz Hernández, Norge, Fdez. Sanz, Javier:
Origin of Photoactivity and Selectivity of W-,N-Codoping Tio2. Poster en Congreso. Electronic Structure Principles and Applications. Oviedo. 2010. Electronic Structure Principles and Applications. 132. 132

Plata Ramos, José Javier, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on Tio2 (110). a Density Functional Study. Poster en Congreso. Electronic Structure Principles and Applications. Oviedo. 2010. Electronic Structure Principles and Applications. 125. 125

Márquez Cruz, Antonio M.:
Tio2 Functionalization by N-Ion Implantation. a Theoretical DFT Study. Comunicación en congreso. Ibergrid. 4th Iberian Users Conference. Braga (Portugal). 2010. Ibergrid 4th Iberian Users Conference. 1. 15

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Plata Ramos, José Javier:
Modelling the Reactivity At Solid Surfaces: a Workflow Scenario. Conferencia Congreso no publicada. Cost D37 - Joint Working Group and Management Comitee Meeting. Praga (República Checa). 2009. Cost D37 - Joint Working Group and Management Comitee Meeting. 0. 0

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Plata Ramos, José Javier:
Gold Nanoparticles on y Modified Tio2: a Case for Data Mining. Comunicación en congreso. Cost D37 Working Group Wg05 Meeting - Cambridge. Cambridge, Reino Unido. 2009. Cost D37 Working Group Wg05 Meeting - Cambridge (UK). 0. 0

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Plata Ramos, José Javier:
Adsorption of Acetone on Tio2. Comunicación en congreso. Jornadas Ibéricas de Supercomputación. 2009. Jornadas Ibéricas de Supercomputación. 2. 2

Plata Ramos, José Javier, Ortega García, Yanaris, Cruz Hernández, Norge, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
W-, N-Codoped Tio2: a Density Functional Theory Insight Into Its Structure and Photocatalytic Properties. Poster en Congreso. 3rd Meeting on High Performance Computing in Molecular Simulation. Madrid (Spain). 2009. 3rd Meeting on High Performance Computing in Molecular Simulation. 38. 38

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Plata Ramos, José Javier:
Gold Particles on y Modified Tio2: a Computational Study. Conferencia Congreso no publicada. 3rd Meeting on High Performance Computing in Molecular Simulation. Madrid (Spain). 2009. 3rd Meeting on High Performance Computing in Molecular Simulation. 32. 32

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Plata Ramos, José Javier:
Acetone Adsorption on Rutile Tio2 (110) Surface from First Principles Calculations. Comunicación en congreso. Ccwf: Computational Chemistry Workflows. Berlin, Alemania. 2008. Cost D37 - Ccwf. 0. 0

Márquez Cruz, Antonio M., Graciani Alonso, Jesus, Fdez. Sanz, Javier:
First Steps in the Oxidation of Early Transition Metal Nitrides. Conferencia Congreso no publicada. Gridchem Cost D37 Management Committee and Multi Working Group Meeting. 2008. Gridchem Cost D37 Management Committee and Multi Working Group Meeting. 0. 0

Graciani Alonso, Jesus, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Interaction of Oxygen With Tin (001) and Scn (001): a DFT Study. Conferencia Congreso no publicada. The Fifth International Workshop on Oxide Surfaces. Lake Tahoe, California, EE.UU. 2007. The Fifth Interantional Workshop on Oxide Surfaces (Iwox-V). 22. 22

Graciani Alonso, Jesus, Márquez Cruz, Antonio M., Cruz Hernández, Norge, Fdez. Sanz, Javier:
Adsorption of CO on Supported Transition Metals: Probing the Metal Surface Charge from First Principles Calculations. Poster en Congreso. The Fifth International Workshop on Oxide Surfaces. Lake Tahoe, California, EE.UU. 2007. The Fifth Interantional Workshop on Oxide Surfaces (Iwox-V). 103. 103

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Graciani Alonso, Jesus:
Computación Paralela en Catálisis Heterogenea Computacional. Comunicación en congreso. I Reunión Sobre e-Ciencia Andaluza. 2007. I Reunión Sobre e-Ciencia Andaluza (Proyecto e-CA). 0. 0

Graciani Alonso, Jesus, Fdez. Sanz, Javier, Márquez Cruz, Antonio M.:
Computationally Probing the Charge of Metal Atoms Supported on Oxide Surfaces. Poster en Congreso. Catalytic Nano-Oxide Research and Development in Europe: Present and Future . 2006. Catalytic Nano-Oxide Research and Development in Europe: Present and Future. P28. P28

Fdez. Sanz, Javier, Oviedo López, Jaime, Márquez Cruz, Antonio M., Odriozola Gordon, José Antonio:
Modeling of Surface Reactions: the Keto-Enol Equilibrium on the Mgo Surface. Poster en Congreso. Espa 2006: Electronic Structure: Principles and Applications. Santiago de Compostela. 2006. Espa 2006: Electronic Structure: Principles and Applications. 168. 168

Márquez Cruz, Antonio M.:
Workflows in Computational Heterogeneous Catalysis. Comunicación en congreso. Computational Chemistry Workflows and Data Management. Cambridge, Reino Unido. 2006. Cost D37. 0. 0

Márquez Cruz, Antonio M.:
Adsorption of PD Atoms on Extended Models of the Gamma-Alumina Surface. Poster en Congreso. Espa 2004. Valladolid. 2004. Espa 2004 Electronic Structure: Principles and Applications. B61. B61

Márquez Cruz, Antonio M.:
The Role of Vacancies in the Structure of Tio: a DFT Study. Poster en Congreso. Espa 2004. Valladolid. 2004. Espa 2004 Electronic Structure: Principles and Applications. A50. A50

Graciani Alonso, Jesus, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
The Role of Vacancies in the Structure of Alpha-Tio: a DFT Study. Poster en Congreso. Espa 2004. Valladolid. 2004. Espa 2004 Electronic Structure: Principles and Applications. (. )

Márquez Cruz, Antonio M.:
Adsorption of PD Atoms and Gamma-Al2o3. a Density Functional Study of Metal-Support Interactions. Comunicación en congreso. International Meeting on Applied Physics. Badajoz. 2003. Book of Abstracts 1st International Meeting on Applied Physics. 438. 438

Márquez Cruz, Antonio M., Dupuis, Michel:
Considerations Regarding the Efficient Recursive Computation of Two Electron Repulsion Integrals Over Gaussian Basis Functions Using the Rys Quadrature. Comunicación en congreso. Espa2002 International Conference on Electronic Structure: Principles and Applications. 2002. Espa2002 International Conference on Electronic Structure: Principles and Applications. B31. B31

Márquez Cruz, Antonio M.:
First Principles Studies of Nitrogen Incorporation on Some Mixed Phosphates. Effects on Surface Structure and Basicity. Poster en Congreso. Fundamentals Aspects of Surface Science. San Feliu de Guixols, España. 2001. Fundamental Aspects of Surface Science. 49. 49

Márquez Cruz, Antonio M.:
A New Algorithm for the Parallel Computation of the Second Derivatives of the RHF Energy. Conferencia Congreso no publicada. Girona Seminar on Molecular Similarity. Gerona, España. 2001. V Girona Seminar on Molecular Similarity. 41. 41

Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Experimental and AB Initio Structural Study of the Alpon and Related Catalyst Systems. Poster en Congreso. International Conference on Theoretical Aspects of Heterogeneous Catalysis. La Colle sur Loup, Francia. 2000. 8th International Conference on Theoretical Aspects of Heterogeneous Catalysis. 75. 75

Giessner Prettre, Claude, Márquez Cruz, Antonio M., Gresh, N:
Theoretical Study of the Forces Contributing to the Stability of Dinuclear Metalloenzymes Active Site. Comunicación en congreso. Estudio de la Interacción del Litio con Moléculas que Participan en la Transmisión de la Señal Sináptica: una Aproximación a las Alteraciones Psicopatológicas y Neurodegenerativas. Departamento de Bioquímica y Biología Molecular de la Facultad de Farmacia de la Universidad de Sevilla. 2000. 4th European Biological Inorganic Chemistry Conference (Eurobic-4). X. X

Márquez Cruz, Antonio M., Marquez, A., Fdez. Sanz, Javier, Odriozola Gordon, José Antonio, Centeno Gallego, Miguel Angel:
Incorporation of Nitrogen Into Alpon and Mixed Malpon (M=ga,in,TL). Effects on Structure and Thermal Stability. Ponencia en Congreso. International Symposium on Nitrides. Santander (ESPAÑA). 2000. Isn't 3. 3. 3

Fdez. Sanz, Javier, Márquez Cruz, Antonio M., Cruz Hernández, Norge:
Análisis de la Interacción Metal-Soporte: Adsorción de PD Sobre Alpha-Al2o3 y Tio2 (Rutilo). Poster en Congreso. XXV Congresso Internazionale Dei Chimici Teorici di Espressione Latina. Nápoles (Italia). 1999. XXV Congresso Internazionale Dei Chimici Teorici di Espressione Latina. 142. 142

Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Metal-Support Interaction: AB Initio Study of the PD/Alpha-Al2o3 (0001) Interaction. Poster en Congreso. International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. Tarragona. 1998. 7th International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. 35. 35

Márquez Cruz, Antonio M., Fdez. Sanz, Javier, Odriozola Gordon, José Antonio:
Geometric and Electronic Structure of Amorphous Aluminophosphates. AB Initio and Experimental Studies. Poster en Congreso. International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. Tarragona. 1998. 7th International Conference on Theoretical Aspects of Heterogeneous Catalysis. Cat 98. 34. 34

Benitez Jimenez, Jose Jesus, Oviedo López, Jaime, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
AB Initio and Experimental Studies of Amosphous Aluminophosphate Oxynitrides (Alpon). Conferencia Congreso no publicada. International Symposium on Nitrides. Limerick, Irlanda. 1998. Isn't 2. Cn02. Cn02

Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Metal-Support Interaction: AB Initio Study of the PD/Tio2(110) and PD/Alpha-Al2o3 (0001) Interaction. Conferencia Congreso no publicada. Workshop on Computational Chemistry. Miraflores de la Sierra (España). 1998. Workshop on Computational Chemistry. 24. 24

Fdez. Sanz, Javier, Rabaa, H, Poveda, Flor Marina, Jiménez Calzado, Mª Carmen, Márquez Cruz, Antonio M.:
Cluster Models for the (110) Gamma-Al2o3 Surface. AB Initio Study of the Gamma-Al2o3 Hydroxylation. Poster en Congreso. International Congress of Quantum Chemistry. Atlanta, USA. 1997. 9th International Congress of Quantum Chemistry. 281. 281

Márquez Cruz, Antonio M.:
Parallel Computing in AB Initio Quantum Chemistry. Conferencia Congreso no publicada. Cerc-3 Workshop 1996. Viena, Austria. 1996. Cerc-3 Workshop 1996. 23. 23

Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Structure of a Mononuclear Re Catalyst Supported on Mgo. an AB Initio Study. Conferencia Congreso no publicada. International Conference on Theoretical Aspects of Heterogeneous Catalysis. Tarragona, España. 1996. 6th International Conference on Theoretical Aspects of Heterogeneous Catalysis. 38. 38

Márquez Cruz, Antonio M.:
Parallel Computations in Chemistry. Conferencia Congreso no publicada. Large Scale Computations in Chemistry: Applications to Materials Science. . Barcelona, España. 1996. Large Scale Computations in Chemistry: Applications to Materials Science. 8. 8

Márquez Cruz, Antonio M.:
Kgngraf. Conferencia Congreso no publicada. Large Scale Computations in Chemistry: Applications to Materials Science. . Barcelona, España. 1996. Large Scale Computations in Chemistry: Applications to Materials Science. 11. 11

Márquez Cruz, Antonio M.:
AB Initio Study of the Structure and Properties of a Mononuclear Re Catalyst Precursor Supported on Mgo. Poster en Congreso. Chemisorption and Reactivity on Supported Clusters and Thin Films: Towards an Understanding of Microscopic Processes in Catalysis. Erice, Italia. 1996. Chemisorption and Reactivity on Supported Clusters and Thin Films: Towards an Understanding of Microscopic Processes in Catalysis. X. X

Oviedo López, Jaime, Jiménez Calzado, Mª Carmen, San Miguel Barrera, Miguel Angel, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Estudio AB Initio de las Propiedades Acido-Base de la Superficie del Mgo Puro y Modificado con Cationes Metalicos. Comunicación en congreso. Congreso Internacional de Quimicos Teoricos de Expresion Latina Quitel95. Pucon (Chile). 1995. XXII Congreso Internacional de Quimicos Teoricos de Expresion Latina Quitel95. 0. 0

Oviedo López, Jaime, Jiménez Calzado, Mª Carmen, San Miguel Barrera, Miguel Angel, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Tratamiento AB Initio de Fenomenos Localizados en Oxidos Metalicos Mediante Modelos Discretos. Comunicación en congreso. Taller Iberoamericano de Catalisis Computacional Cyted V.4. Cartagena de Indias (Colombia). 1995. II Taller Iberoamericano de Catalisis Computacional Cyted V.4. 0. 0

Benitez Jimenez, Jose Jesus, Márquez Cruz, Antonio M., Oviedo López, Jaime, Centeno Gallego, Miguel Angel, Fdez. Sanz, Javier, et. al.:
Una Nueva Familia de Catalizadores Basicos Solidos: Aluminofosfatos Nitrurados (Alpon). Comunicación en congreso. Reunion Anual del Grupo Especializado de Catalisis. Peñiscola (España). 1995. Reunion Anual del Grupo Especializado de Catalisis (Ragec95). 87. 88

San Miguel Barrera, Miguel Angel, Fdez. Sanz, Javier, Márquez Cruz, Antonio M.:
Estructura de Carbenos Metálicos. Comunicación en congreso. Taller Iberoamericano de Catalisis Computacional Cyted V.4. 1995. Taller Iberoamericano de Catalisis Computacional Cyted V.4. 0. 0

Mejias Romero, Jose Antonio, Oviedo López, Jaime, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
AB Initio Compact Model Potentials. Theoretical Approach to the Keto-Enol Equilibrium on the Mgo Surface. Poster en Congreso. Quantum Chemical Aspects of Heterogeneous Catalysis. Catalysis Workshop. Berlin, Alemania. 1994. Quantum Chemistry Aspects of Heterogeneous Catalysis. 0. 0

Mejias Romero, Jose Antonio, Oviedo López, Jaime, Capitan Aranda, Maria Jose, Odriozola Gordon, José Antonio, Márquez Cruz, Antonio M., et. al.:
Potenciales Modelo de Grupo. Aplicacion al Estudio de la Quimisorcion de Metano y Acetona Sobre Oxidos Metalicos. Comunicación en congreso. Cyted: Red Tematica de Catalisis Computacional. 1er Taller Iberoamericano. Malaga, España. 1994. Cyted: Red Tematica de Catalisis Computacional. 1er Taller Iberoamericano. 0. 0

Capitan Aranda, Maria Jose, Márquez Cruz, Antonio M., Oviedo López, Jaime, Fdez. Sanz, Javier, Odriozola Gordon, José Antonio:
Estudio AB Initio de la Quimisorcion de Metano en Oxidos de Aluminio y Lantano. Comunicación en congreso. Reunion Anual del Grupo Especializado de Catalisis. Cordoba (España). 1993. Reunion Anual del Grupo Especializado de Catalisis (Ragec93). 0. 0

Pacheco Cabrera, Laura Cristina, Márquez Cruz, Antonio M., Fdez. Sanz, Javier:
Structural and electronic properties of lead sulfide quantum dots from first principles calculations. Poster en Congreso

Otra participación en Otras Publicaciones

Remesal, Elena R. (Autor/a), Plata Ramos, José Javier (Coeditor/a), Márquez Cruz, Antonio M. (Coeditor/a), Fdez. Sanz, Javier (Coeditor/a):
XI International Workshop on Oxide Surfaces abstract book. Otras Publicaciones. 2018. Inglés

Tesis dirigidas y co-dirigidas:

Amaya Suarez, Javier:
Propiedades optoelectrónicas de óxidos y sulfuros metálicos. Tesis Doctoral. 2019

Plata Ramos, José Javier:
Ceria for All Seasons. From Quantum Chemistry to Applications. Tesis Doctoral. 2013