286 citations · 1.4k across the 19 of their papers we have counts for
10 papers · 1 filter
MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics
Sebastiaan P. Huber, Michail Minotakis, Marnik Bercx +7
DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, w…
Electronic decoupling and hole-doping of graphene nanoribbons on metal substrates by chloride intercalation
Amogh Kinikar, Thorsten G. Englmann, Marco Di Giovannantonio +14
Atomically precise graphene nanoribbons (GNRs) have a wide range of electronic properties that depend sensitively on their chemical structure. Several types of GNRs have been synth…
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L. Evans, Johan Bergsma, Andrius Merkys +56
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enh…
Tailoring magnetism of nanographenes via tip-controlled dehydrogenation
Chenxiao Zhao, Qiang Huang, Leoš Valenta +10
Atomically precise graphene nanoflakes, called nanographenes, have emerged as a promising platform to realize carbon magnetism. Their ground state spin configuration can be anticip…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
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…
Thermal runaway of metal nano-tips during intense electron emission
A. Kyritsakis, M. Veske, K. Eimre +2
When an electron emitting tip is subjected to very high electric fields, plasma forms even under ultra high vacuum conditions. This phenomenon, known as vacuum arc, causes catastro…