Listar Artículos (Química Física) por agencia financiadora "Red Española de Supercomputación (RES)"
Mostrando ítems 1-5 de 5
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Artículo
Copper-nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations
(Royal Society of Chemistry, 2019)The molecular magnets Cu(hfac)2LR based on copper(II) and pyrazolyl-substituted nitronyl nitroxide radicals LR exhibit ...
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Harnessing the unusually strong improvement of thermoelectric performance of AgInTe2 with nanostructuring
(Royal Society of Chemistry, 2023-07-20)Nanostructuring is a well-established approach to improve the thermoelectric behavior of materials. However, its effectiveness ...
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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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Light-induced spin transitions in copper-nitroxide-based switchable molecular magnets: insights from periodic DFT+U calculations
(Wiley, 2018)The electronic structure and magnetic interactions of three representative members of the breathing crystal Cu(hfac)2LR ...
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Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials
(Royal Society of Chemistry, 2022-06)Oxychalcogenides represent a large chemical space with potential application as thermoelectric materials due to their low ...