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Listar por palabra clave "ab initio calculations"

RiuNet: Repositorio Institucional de la Universidad Politécnica de Valencia

Listar por palabra clave "ab initio calculations"

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    Ketonic decarboxylation reaction mechanism: A combined experimental and DFT study 
    Pulido Junquera, Maria Angeles; Oliver Tomás, Borja; Renz, Michael; Boronat Zaragoza, Mercedes; Corma Canós, Avelino (Wiley-VCH Verlag, 2013)
    The ketonic decarboxylation of carboxylic acids has been carried out experimentally and studied theoretically by DFT calculations. In the experiments, monoclinic zirconia was identified as a good catalyst, giving high ...