3 papers
physics.chem-ph2026
Atomistic Modeling for Electro-chemical Reactions
K. Doblhoff-Dier, B. Ballotta, L. Bonati +16
Computational modeling plays a central role in advancing our understanding of electro-chemical reactions and may thus guide the rational development of sustainable energy technolog…
cond-mat.mtrl-sci2023
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…
physics.chem-ph2023★ 5 cited
A Theoretical Investigation of the Grand- and the Canonical Potential Energy Surface: The Interplay between Electronic and Geometric Response at Electrified Interfaces
Simeon D. Beinlich, Georg Kastlunger, Karsten Reuter +1
How does an electrochemical interface respond to changes in the electrode potential? How does the response affect the key properties of the system - energetics, excess charge, capa…