Search

Categories

Catalysis

(1)

Energy

(1)

Physical Chemistry

(1)

Theoretical and Computational Chemistry

(3)

Content Types

Working Paper

(3)

Published Date

Over 3 years

(1)

Last 3 years

(2)

Keywords

Grand-canonical DFT

Authors

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

599

Downloads

Theoretical and Computational Chemistry

An Electrostatically Embedded QM/MM Scheme for Electrified Interfaces

Nawras Abidi, Stephan Steinmann

Version 1 posted 01 February 2023

245

Downloads

1

Citations

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

401

Downloads