15 citations · 22 across the 5 of their papers we have counts for
5 papers
The transformation mechanisms among cuboctahedra, Ino's decahedra and icosahedra structures of magic-size gold nanoclusters
Ehsan Rahmatizad Khajehpasha, Mohammad Ismaeil Safa, Nasrin Eyvazi +2
Gold nanoclusters possess multiple competing structural motifs with small energy differences, enabling structural coexistence and interconversion. Using a high-accuracy machine lea…
Implications of the multi-minima character of molecular crystal phases onto the free energy
Marco Krummenacher, Martin Sommer-Jörgensen, Moritz Gubler +4
In recent years, significant advancements in computational methods have dramatically enhanced the precision in determining the energetic ranking of different phases of molecular cr…
Ternary Phase Diagram of Nitrogen Doped Lutetium Hydrides
Moritz Gubler, Marco Krummenacher, Jonas A. Finkler +1
This paper presents the results of an extensive structural search of ternary solids containing lutetium, nitrogen and hydrogen. Based on thousands of thermodynamically stable struc…
Efficient variable cell shape geometry optimization
Moritz Gubler, Marco Krummenacher, Hannes Huber +1
A fast and reliable geometry optimization algorithm is presented that optimizes atomic positions and lattice vectors simultaneously. Using a series of benchmarks, it is shown that…
Finding reaction pathways with optimal atomic index mappings
Deb Sankar De, Marco Krummenacher, Bastian Schaefer +1
Finding complex reaction and transformation pathways, involving many intermediate states, is in general not possible on the DFT level with existing simulation methods due to the ve…