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Updated: Feb 6, 2026

Ammonia Synthesis at Low Pressure
Published on: August 23, 2017
Modelling uranyl chemistry in liquid ammonia from density functional theory
Nicolas Sieffert1, Amol Thakkar, Michael Bühl
1Univ. Grenoble-Alpes, CNRS, DCM, F-38000, Grenoble, France.
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.
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