275 citations · 281 across the 5 of their papers we have counts for
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physics.chem-ph2023★ 4 cited
Evidence of sharp transitions between octahedral and capped trigonal prism states of the solvation shell of Fe(aq)
Amrita Goswami, Alejandro Peña-Torres, Elvar Ö. Jónsson +2
The structure of the solvation shell of aqueous Fe ion has been a subject of controversy due to discrepancies between experiments and different levels of theory. We address…
cond-mat.mtrl-sci2023★ 275 cited
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…