Modelling uranyl chemistry in liquid ammonia from density functional theory

We developed a computationally efficient protocol based on Density Functional Theory (DFT) and a continuum solvation model (CSM) to predict reaction free energies of complexation reactions of uranyl in liquid ammonia. Several functionals have been tested against CCSD(T) and different CSMs have been assessed relative to Car–Parrinello Molecular Dynamics (CPMD) simulations in explicit solvent.

Références

Titre
Modelling uranyl chemistry in liquid ammonia from density functional theory
Type de publication
Article de revue
Année de publication
2018
Revue
Chem. Commun.
Volume
54
Pagination
10431-10434
Soumis le 17 septembre 2018