Institut de Química Teòrica i Computacional (IQTCUB)
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Unveiling the synergy between surface terminations and Boron configuration in Boron-based Ti3C2 MXenes electrocatalysts for Nitrogen reduction reaction
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Pathway to Polyradicals: A Planar and Fully π-Conjugated Organic Tetraradical(oid)
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Contrasting Metallic (Rh0) and Carbidic (2D-Mo2C MXene) Surfaces in Olefin Hydrogenation Provides Insights on the Origin of the Pairwise Hydrogen Addition
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An Unusual His/Asp Dyad Operates Catalysis in Agar-Degrading Glycosidases
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A Cartesian encoding graph neural network for crystal structure property prediction: application to thermal ellipsoid estimation
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