758 citations · 3.1k across the 24 of their papers we have counts for
24 papers
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…
Knowledge Discovery from Atomic Structures using Feature Importances
Joakim Linja, Joonas Hämäläinen, Antti Pihlajamäki +4
Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes…
Point Group Symmetry Analysis of the Electronic Structure of Bare and Protected Metal Nanocrystals
Sami Kaappa, Sami Malola, Hannu Häkkinen
The electronic structures of a variety of experimentally identified gold and silver nanoclusters from 20 to 246 atoms, either unprotected or protected by several types of ligands,…
Non-magnetic and magnetic thiolate-protected Au25 superatoms on Cu(111), Ag(111) and Au(111) surfaces
Xi Chen, Mikkel Strange, Hannu Hakkinen
Geometry, electronic structure, and magnetic properties of methylthiolate-stabilized AuL and MnAuL (L = SCH) clusters adsorbed on noble-metal (111)…
Electronic Structure and Bonding of Icosahedral Core-Shell Gold-Silver Nanoalloy Clusters Au_(144-x)Ag_x(SR)_60
Sami Malola, Hannu Häkkinen
Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recent…
Electronic structure of Gold, Aluminum and Gallium Superatom Complexes
O. Lopez-Acevedo, P. A. Clayborne, H. Häkkinen
Using ab-initio computational techniques on crystal determined clusters, we report on the similarities and differences of Al(C(CH, Ga(N(Si(CH$_3)_{3}…