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Listar por autor "Márquez Cruz, Antonio Marcial"
Mostrando ítems 21-29 de 29
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Artículo
Origin of the vibrational shift of CO chemisorbed on Pt(111)
Illas, Francesc; Zurita, Silvia; Rubio, Jaime; Márquez Cruz, Antonio Marcial (American Institute of Physics Publising LLC, 1995)Ab initio self-consistent field and complete active space self-consistent field cluster-model wave functions have been ...
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Tesis Doctoral
Propiedades optoelectrónicas de óxidos y sulfuros metálicos
Amaya Suárez, Javier (2019-05-22)En esta tesis se ha llevado a cabo un estudio basado en la teoría del funcional de la densidad sobre las propiedades ...
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Artículo
Role of vacancies in the structural stability of α-TiO: a first-principles study based on density-functional calculations
Graciani Alonso, Jesús; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (American Physical Society, 2005)Many transition-metal monoxides formally having an fcc rock-salt structure exhibit a relatively high degree of vacancies, ...
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Artículo
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects
Márquez Cruz, Antonio Marcial; Pacheco, Laura C.; Fernández Sanz, Javier (Springer Verlag, 2017)We present in this work density functional theory calculations of the structural and electronic properties of (PbS)n ...
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Artículo
Surface oxygen vacancies in gold based catalysts for CO oxidation
Romero Sarria, Francisca; Plata Ramos, José Javier; Laguna Espitia, Oscar Hernando; Márquez Cruz, Antonio Marcial; Centeno Gallego, Miguel Ángel; Fernández Sanz, Javier; Odriozola Gordón, José Antonio (RSC Publishing, 2014)Experimental catalytic activity measurements, Diffuse Reflectance Infrared Fourier Spectroscopy, and Density Functional ...
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Artículo
The rys quadrature revisited: a novel formulation for the efficient computation of electron repulsion integrals over gaussian functions
Dupuis, Michel; Márquez Cruz, Antonio Marcial (American Institute of Physics Publising LLC, 2001)A novel formulation of the Rys quadrature algorithm for the calculation of the electron repulsion integrals over Gaussian ...
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Artículo
Theoretical Investigation of the Lattice Thermal Conductivities of II-IV-V2 Pnictide Semiconductors
Posligua, Víctor; Plata Ramos, José Javier; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier; Grau-Crespo, Ricardo (AMER Chemical Society, 2023-11-06)Ternary pnictide semiconductors with II−IV−V2 stoichiometry hold potential as cost-effective thermoelectric materials ...
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Artículo
Understanding the Photocatalytic Properties of Pt/CeOx/TiO2: Structural Effects on Electronic and Optical Properties
Plata Ramos, José Javier; Rodríguez Remesal, Elena; Graciani Alonso, Jesús; Márquez Cruz, Antonio Marcial; Rodríguez, J. A.; Fernández Sanz, Javier (Wiley, 2019-06-07)Ceria‐titania interfaces play a crucial role in different chemical processes but are especially promising for the ...
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Artículo
Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials
Blancas, Ernesto J.; Plata Ramos, José Javier; Santana, Julia; Lemus Prieto, Felipe; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (Royal Society of Chemistry, 2022-06)Oxychalcogenides represent a large chemical space with potential application as thermoelectric materials due to their low ...