Institut de Química Teòrica i Computacional (IQTCUB)
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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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Atomic and Electronic Structures of Co-Doped In2O3 from Experiment and Theory
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CO2 hydrogenation in Ru single atom catalyst encapsulated in silicalite: a DFT and microkinetic modelling study
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