Researchers from the Institute of Chemistry of Organometallic Compounds (ICCOM) of the National Research Council (CNR) have studied the production of green hydrogen from water in the laboratories of Sesto Fiorentino (FI), discovering that this can be promoted by a dinuclear organometallic complex of ruthenium in a polymer membrane electrolytic cell (PEM). The study was […]
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Overdia is a free open source code aimed at the definition of diabatic electronic states and the parametrization of Linear Vibronic Coupling (LVC) Hamiltonians from Time-Dependent Density Functional Theory calculations. It can be adopted to describe molecular potential energy surfaces close to conical intersections but it also parameterizes generalized LVC models for molecular dimers and […]
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