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grand-canonical DFT

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3 results in Keywords: grand-canonical DFT

Theoretical and Computational Chemistry

How Stable Are 2H-MoS2 Edges Under Hydrogen Evolution Reaction Conditions?

Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan Steinmann

Version 2 posted 12 July 2021

956

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How to Dope the Basal Plane of 2H-MoS2 to Boost the Hydrogen Evolution Reaction?

Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann

Version 2 posted 06 July 2022

420

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Theoretical and Computational Chemistry

An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces

Nawras Abidi, Stephan Steinmann

Version 1 posted 01 February 2023

268

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1

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