Issue 74, 2018

Modelling uranyl chemistry in liquid ammonia from density functional theory

Abstract

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.

Graphical abstract: Modelling uranyl chemistry in liquid ammonia from density functional theory

Supplementary files

Article information

Article type
Communication
Submitted
04 júl 2018
Accepted
20 aug 2018
First published
21 aug 2018

Chem. Commun., 2018,54, 10431-10434

Modelling uranyl chemistry in liquid ammonia from density functional theory

N. Sieffert, A. Thakkar and M. Bühl, Chem. Commun., 2018, 54, 10431 DOI: 10.1039/C8CC05382K

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