38 citations · 38 across the 1 of their papers we have counts for
4 papers · 1 filter
Common workflows for computing material properties using different quantum engines
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx +23
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increa…
AiiDAlab -- an ecosystem for developing, executing, and sharing scientific workflows
Aliaksandr V. Yakutovich, Kristjan Eimre, Ole Schütt +10
Cloud platforms allow users to execute tasks directly from their web browser and are a key enabling technology not only for commerce but also for computational science. Research so…
On-surface synthesis of polyazulene with 2,6-connectivity
Qiang Sun, Ian Cheng-Yi Hou, Kristjan Eimre +4
Azulene, the smallest neutral nonalternant aromatic hydrocarbon, serves as not only a prototype for fundamental studies but also a versatile building block for functional materials…
On-surface synthesis of antiaromatic and open-shell indeno[2,1-b]fluorene polymers and their lateral fusion into porous ribbons
Marco Di Giovannantonio, Kristjan Eimre, Aliaksandr V. Yakutovich +8
Polycyclic hydrocarbons have received great attention due to their potential role in organic electronics and, for open-shell systems with unpaired electron densities, in spintronic…