1.5k citations · 4.7k across the 35 of their papers we have counts for
6 papers · 1 filter
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…
Mapping the Structure of Oxygen-Doped Wurtzite Aluminum Nitride Coatings From Ab Initio Random Structure Search and Experiments
Piero Gasparotto, Maria Fischer, Daniele Scopece +8
Machine learning is changing how we design and interpret experiments in materials science. In this work, we show how unsupervised learning, combined with ab initio modeling, improv…
Coupled spin states in armchair graphene nanoribbons with asymmetric zigzag edge extensions
Qiang Sun, Xuelin Yao, Oliver Groning +6
Carbon-based magnetic structures promise significantly longer coherence times than traditional magnetic materials, which is of fundamental importance for spintronic applications. A…
Materials Cloud, a platform for open computational science
Leopold Talirz, Snehal Kumbhar, Elsa Passaro +17
Materials Cloud is a platform designed to enable open and seamless sharing of resources for computational science, driven by applications in materials modelling. It hosts 1) archiv…
Giant magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery
Shantanu Mishra, Xuelin Yao, Qiang Chen +11
Nanographenes with zigzag edges are predicted to manifest non-trivial pi-magnetism resulting from the interplay of hybridization of localized frontier states and Coulomb repulsion…
Collective All-Carbon Magnetism in Triangulene Dimers
Shantanu Mishra, Doreen Beyer, Kristjan Eimre +8
Triangular zigzag nanographenes, such as triangulene and its pi-extended homologues, have received widespread attention as organic nanomagnets for molecular spintronics, and may se…