Browsing Artículos (Química Física) by Subject "DFT"
Now showing items 1-6 of 6
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Article
Critical Role of Oxygen in Silver-Catalyzed Glaser-Hay Coupling on Ag(100) under Vacuum and in Solution on Ag Particles
(American Chemical Society, 2017)The essential role of oxygen in enabling heterogeneously catalyzed Glaser-Hay coupling of phenylacetylene on Ag(100) was ...
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Article
Cu Deposited on CeOx-Modified TiO2(110): Synergistic Effects at the Metal-Oxide Interface and the Mechanism of the WGS Reaction
(American Chemical Society, 2016)Experimental techniques and DFT calculations have been combined to study and compare the effect of the metal-substrate ...
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Article
DFT study on the enhancement of isobaric specific heat of GaN and InN nanosheets for use as nanofluids in solar energy plants.
(M, 2023-01-18)In this work, GaN and InN nanosheets with dodecylamine (DDA) as surfactant have been studied as nanofluids to be used in ...
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Article
First Principles Study of Nickel Complex with 1,3-dithiole-2-thione-4,5-dithiolate Ligands as Model Photosensitizers
(Springer Verlag, 2017)Dye-sensitized solar cells (DSSCs) have become in one important and promising technology in the photovoltaic field. The ...
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Article
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
(American Chemical Society, 2024)Thermal and electronic transport properties are the keys to many technological applications of materials. Thermoelectric, ...
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Article
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects
(Springer Verlag, 2017)We present in this work density functional theory calculations of the structural and electronic properties of (PbS)n ...