Accurate and Affordable Explicit Solvent Quantum Mechanics for Electrocatalysis Investigations

Ziyun Wang; Edward H. Sargent

doi:10.1016/j.matt.2020.12.014

Accurate and Affordable Explicit Solvent Quantum Mechanics for Electrocatalysis Investigations

Ziyun Wang, Edward H. Sargent^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

1 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 language	English (US)
Pages (from-to)	12-14
Number of pages	3
Journal	Matter
Volume	4
Issue number	1
DOIs	https://doi.org/10.1016/j.matt.2020.12.014
State	Published - Jan 6 2021

ASJC Scopus subject areas

Materials Science(all)

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title = "Accurate and Affordable Explicit Solvent Quantum Mechanics for Electrocatalysis Investigations",

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.",

author = "Ziyun Wang and Sargent, {Edward H.}",

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N2 - 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.

AB - 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.

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Accurate and Affordable Explicit Solvent Quantum Mechanics for Electrocatalysis Investigations

Abstract

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