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
- Auteurs
- Sieffert, Nicolas, Thakkar Amol, and Buhl Michael
- Revue
- Chem. Commun.
- Volume
- 54
- Pagination
- 10431-10434
Soumis le 17 septembre 2018