Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states

By Kristin A. Persson, Bryn Waldwick, P. Lazic, Gerbrand Ceder. 2012

327 citations recorded by the source corpus.

Subfields: Materials Chemistry, Renewable Energy, Sustainability and the Environment

View Paper: https://www.semanticscholar.org/paper/ad6edb0a8e84b109fc61170ff6b5095659eb80f5

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Materials Chemistry

1. S. Dacek
2. D. Kitchaev
3. Gerbrand Ceder
4. Jianwei Sun
5. J. Perdew
6. Axel van de Walle
7. Shyue Ping Ong
8. Kristin A. Persson

In Renewable Energy, Sustainability and the Environment

1. Gerbrand Ceder

Citations in the corpus

• A foundation model for atomistic materials chemistry. (2023, unknown): “The Pourbaix diagrams are constructed via the formalism described in ( 75, 76 ), where only the energies of the relevant solids are calculated while corrected experimentally-derived energies are used for the aqueous ions.”
• Efficient first-principles prediction of solid stability: Towards chemical accuracy (2018, methodology): “To deal with the imperfect error cancellation of PBE, a number of different approaches have been developed, such as the fitted elemental-phase reference energies (FERE) scheme,(26,27) and other schemes with fitted corrections to elemental and molecular reference states.(28,29) These corrections assu”