758 citations · 1.4k across the 11 of their papers we have counts for
11 papers
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…
Orientation Adaptive Minimal Learning Machine: Application to Thiolate-Protected Gold Nanoclusters and Gold-Thiolate Rings
Antti Pihlajamäki, Sami Malola, Tommi Kärkkäinen +1
Machine learning (ML) force fields are one of the most common applications of ML methods in the field of physical and chemical science. In the optimal case, they are able to reach…
From Molecular to Metallic Gold Nanoparticles: The Role of Nanocrystal Symmetry in the Crossover Region
Sami Malola, Sami Kaappa, Hannu Hakkinen
Bulk gold is a good metal, i.e., conductor of electricity and heat, due to its delocalized electron density that can respond to extremely small external perturbations such as elect…
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,…
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…
Structural, chemical and dynamical trends in graphene grain boundaries
Sami Malola, Hannu Häkkinen, Pekka Koskinen
Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations o…