Dr. Albert Solé-Daura

Our research focuses on applying computational methods to solve complex physicochemical problems and gain atomistic insights across a range of fields, often in close collaboration with experimental partners. These mainly involve thermal, photo-, and electro-catalytic approaches for the activation and conversion of small molecules, such as CO2 and N2, into value-added products, mainly promoted by polyoxometalates, metal-based complexes, Metal-Organic Frameworks and their derived host-guest assemblies. Additionally, we are highly interested in the atomistic simulation of the dynamic properties and collective behavior of these systems in solution, as well as how these properties relate to their reactivity within explicit and realistic environments.

Dr. Albert Solé-Daura

Group leader

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