Accurate and Affordable Explicit Solvent Quantum Mechanics for Electrocatalysis Investigations

Ziyun Wang, Edward H. Sargent*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Solvents play a crucial role in electrocatalytic reactions, yet existing simulation methods for the catalyst-solvent interface are either too slow or too inaccurate. Goddard et. al. report a quantum mechanics/molecular mechanics method for electrocatalysis simulations which they show to be accurate and efficient.

Original languageEnglish (US)
Pages (from-to)12-14
Number of pages3
JournalMatter
Volume4
Issue number1
DOIs
StatePublished - Jan 6 2021

ASJC Scopus subject areas

  • General Materials Science

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