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Mostrando ítems 1-7 de 7
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Artículo
Electronic structure of porphyrin-based metal– organic frameworks and their suitability for solar fuel production photocatalysis
Hamad, Said; Cruz Hernández, Norge; Aziz, Alex; Ruíz-Salvador, Ángel Rabdel; Calero, Sofía; Grau-Crespo, Ricardo (Royal Society of Chemistry, 2015)Metal–organic frameworks (MOFs) can be exceptionally good catalytic materials thanks to the presence of active metal ...
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Hydrogen Bonds in Lead Halide Perovskites: Insights from Ab Initio Molecular Dynamics
Garrote-Márquez, A.; Lodeiro, Lucas; Suresh, Rahul; Cruz Hernández, Norge; Grau-Crespo, Ricardo; Menéndez-Proupin, Eduardo (American Chemical Society, 2023-08)Hydrogen bonds (HBs) play an important role in the rotational dynamics of organic cations in hybrid organic/inorganic ...
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Mixed-anion mixed-cation perovskite (FAPbI₃)₀ꓸ₈₇₅ (MAPbBr₃)₀ꓸ₁₂₅: an ab initio molecular dynamics study
Menéndez-Proupin, Eduardo; Grover, Shivani; Montero-Alejo, Ana L.; Midgley, Scott D.; Butler, Keith T.; Grau-Crespo, Ricardo (American Chemical Society, 2022-05)Mixed-anion mixed-cation perovskites with (FAPbI₃)₁-ₓ(MAPbBr₃)ₓ composition have allowed record efficiencies in photovoltaic ...
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Artículo
Modelling a Linker Mix‐and‐Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks
Grau-Crespo, Ricardo; Aziz, Alex; Collins, Angus W.; Crespo-Otero, Rachel; Cruz Hernández, Norge; Rodríguez-Albelo, Luisa Marleny; Ruiz-Salvador, A. Rabdel; Calero, Sofía; Hamad, Said (Wiley, 2016)Tuning the electronic structure of metal–organic frameworks is the key to extending their functionality to the photocatalytic ...
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Novel WS2-Based Nanofluids for Concentrating Solar Power: Performance Characterization and Molecular-Level Insights
Martínez Merino, Paloma; Midgley, Scott D.; Martín Fernández, Elisa Isabel; Estellé, Patrice; Alcántara, Rodrigo; Sánchez Coronilla, Antonio; Grau-Crespo, Ricardo; Navas, Javier (American Chemical Society, 2020)Nano-colloidal suspensions of nanomaterials in a fluid, nanofluids, are appealing because of their interesting properties ...
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On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)
Branda, María Marta; Castellani, Norberto J.; Grau-Crespo, Ricardo; Leeuw, Nora H. de; Cruz Hernández, Norge; Fernández Sanz, Javier; Neyman, Konstantin M.; Illas, Francesc (AIP Publishing, 2009-09)The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2(111) surface have been investigated ...
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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 ...