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  1. Capturing CO 2 in Monoethanolamine (MEA) Aqueous Solutions: Fingerprints of Carbamate Formation Assessed with First-Principles Simulations
  2. Interface structure and reactivity of water-oxidation Ru–polyoxometalate catalysts on functionalized graphene electrodes
  3. Reaction Mechanisms of Water Splitting and H 2 Evolution by a Ru(II)-Pincer Complex Identified with Ab Initio Metadynamics Simulations