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Physical Chemistry Chemical Physics : PCCP|May 14, 2011
Nitrogen/gold codoping of the TiO2(101) anatase surface. A theoretical study based on DFT calculationsYanaris Ortega, Norge Cruz Hernández, Eduardo Menéndez-Proupin, et al.Physical Chemistry Chemical Physics : PCCP|November 15, 2011
Coumarin derivatives for dye sensitized solar cells: a TD-DFT studyRocío Sánchez-de-Armas, Miguel Ángel San Miguel, Jaime Oviedo, et al.The Journal of Chemical Physics|March 18, 2010
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) catalystsJesús Graciani, José J Plata, Javier Fdez Sanz, et al.Physical Chemistry Chemical Physics : PCCP|June 25, 2009
Electronic charge transfer between ceria surfaces and gold adatoms: a GGA+U investigationNorge C Hernández, Ricardo Grau-Crespo, Nora H de Leeuw, et al.ACS Applied Electronic Materials|June 3, 2024
Theoretical Investigation of the Lattice Thermal Conductivities of II-IV-V2 Pnictide SemiconductorsVictor Posligua, Jose J Plata, Antonio M Márquez, et al.Journal of the American Chemical Society|February 24, 2011
CO oxidation on inverse CeO(x)/Cu(111) catalysts: high catalytic activity and ceria-promoted dissociation of O2Fan Yang, Jesús Graciani, Jaime Evans, et al.ACS Applied Materials & Interfaces|May 21, 2024
Design Principles Guided by DFT Calculations and High-Throughput Frameworks for the Discovery of New Diamond-like Chalcogenide Thermoelectric MaterialsAdolfo E Rosado-Miranda, Victor Posligua, Javier Fdez Sanz, et al.Journal of Chemical Theory and Computation|December 1, 2015
Real-Time TD-DFT Simulations in Dye Sensitized Solar Cells: The Electronic Absorption Spectrum of Alizarin Supported on TiO2 NanoclustersRocío Sánchez-de-Armas, Jaime Oviedo López, Miguel A San-Miguel, et al.Physical Chemistry Chemical Physics : PCCP|August 17, 2018
Improving the activity of gold nanoparticles for the water-gas shift reaction using TiO2-Y2O3: an example of catalyst designJose J Plata, Francisca Romero-Sarria, Javier Amaya Suárez, et al.ACS Applied Materials & Interfaces|January 22, 2024
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 SkutteruditesJulia Santana-Andreo, Antonio M Márquez, Jose J Plata, et al.Pageof 3