There is a new paper on metal doped boron nitride nanoflakes written by a colleague from India and myself. In this paper, we investigate what is the best way to represent the excited states in these systems using various quantitative and visual analysis tools. Check it out: "UV absorption in metal decorated boron nitride flakes: a theoretical analysis of excited states" in Mol. Phys. [free full text].
Computational screening of metalloporphyrin catalysts for the activation of
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Molecular Catalysis 2024, in press Electrocatalytic CO2 reduction (eCO2R)
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