2 papers
physics.chem-ph2024
The influence of solvent on surface adsorption and desorption
Ardavan Farahvash, Mayank Agrawal, Adam P. Willard +1
The adsorption and desorption of reactants and products from a solid surface is essential for achieving sustained surface chemical reactions. At a liquid-solid interface, these pro…
cond-mat.mtrl-sci2024
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…