SÁNCHEZ MARCOS , Enrique

A new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, energetics, and dynamics of the hydration of uranyl in aqueous solution. It is the first force field that explicitly parameterizes the interaction of the uranyl hydrate with bulk water molecules to accurately define the...

A set of new ab initio force fields for aqueous [AnO2] 2+/+ (An = Np(VI,V), Pu(VI), Am(VI)) has been developed using the Hydrated Ion (HI) model methodology previously used for [UO2] 2+. Except for the non-electrostatic contribution of the HI-bulk water interaction, the interaction potentials are individually parameterized. Translational...

Desde los comienzos de la Química una de las mayores inquietudes de los investigadores ha sido el llegar a comprender cual era el mecanismo por el que diferentes sustancias se combinan para dar otras de naturaleza distinta a las precursoras. Así, el estudio de los mecanismos de reacción ha sido un campo extraordinariamente explorado, tanto por...