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density functional theory
Found results (3):
Data underlying the publication: Solvent-mediated outer-sphere CO2 electro-reduction mechanism over Ag111 surface
Posted on 2022-03-03T07:00:49
Simulation data underlying the publication "Capacitance and Structure of Electric Double Layers: Comparing Brownian Dynamics and Classical Density Functional Theory"
Posted on 2021-12-02T15:39:11
Sample simulation files for "Hydrogen Dissociation in Li-Decorated 2D Boron-Hydride and Borophene: An Ab-Initio Study"
Posted on 2022-03-22T15:08:39