Maria Fumanal

TL;DR: In this paper, the concept of charge transfer numbers is introduced and applied to characterize the excited states of transition metal complexes, including metal-centered, intra-ligand charge transfer, ligand-to-metal charge transfer.

TL;DR: In this article, a strategy for enhancing the photocatalytic performance of MOF-based systems (MOF: metal-organic framework) is developed through the construction of MIL-MOF/MOF heterojunctions.

TL;DR: The findings reported in this manuscript pave the way for future studies devoted to understand the crystalline phase of SCO compounds, or the adsorption of individual molecules on organic or metallic surfaces, in which the rational incorporation of the U-term within DFT + U yields the required energetic accuracy that is dramatically missing when using bare-DFT functionals.

TL;DR: The early ultrafast SOC-driven decay followed by a T3/T1 equilibration controlled by vibronic coupling underlies the photoluminescent properties of [Re(CO)3(phen)(im)]+.

TL;DR: In this article, a cost-effective computational strategy was proposed to address the two descriptors in MOF structures and translate them into charge transfer numbers and effective mass values, which can be used to identify promising candidates for photocatalytically active systems.