286 citations · 1.4k across the 19 of their papers we have counts for
20 papers
optimade-maker: Automated generation of interoperable materials APIs from static datasets
Kristjan Eimre, Matthew L. Evans, Bud Macaulay +5
Atomistic structural data are central to materials science, condensed matter physics, and chemistry, and are increasingly digitised across diverse repositories and databases. Inter…
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…
Jupyter widgets and extensions for education and research in computational physics and chemistry
Dou Du, Taylor J. Baird, Kristjan Eimre +2
Interactive notebooks are a precious tool for creating graphical user interfaces and teaching materials. Python and Jupyter are becoming increasingly popular in this context, with…
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…