Publications (18)
Jupyter widgets and extensions for education and research in computational physics and chemistry
Dou Du, Taylor J. Baird, Kristjan Eimre +2
optimade-maker: Automated generation of interoperable materials APIs from static datasets
Kristjan Eimre, Matthew L. Evans, Bud Macaulay +5
Dynamic coupling of a finite element solver to large-scale atomistic simulations
Mihkel Veske, Andreas Kyritsakis, Kristjan Eimre +3
Electronic decoupling and hole-doping of graphene nanoribbons on metal substrates by chloride intercalation
Amogh Kinikar, Thorsten G. Englmann, Marco Di Giovannantonio +14
Giant magnetic exchange coupling in rhombus-shaped nanographenes with zigzag periphery
Shantanu Mishra, Xuelin Yao, Qiang Chen +11
Synthesis and characterization of super-nonazethrene
Elia Turco, Shantanu Mishra, Jason Melidonie +6
AiiDAlab -- an ecosystem for developing, executing, and sharing scientific workflows
Aliaksandr V. Yakutovich, Kristjan Eimre, Ole Schütt +10
Ab Initio calculation of field emission from metal surfaces with atomic--scale defects
Heikki Toijala, Kristjan Eimre, Andreas Kyritsakis +2
Collective All-Carbon Magnetism in Triangulene Dimers
Shantanu Mishra, Doreen Beyer, Kristjan Eimre +8
Common workflows for computing material properties using different quantum engines
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx +23
MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics
Sebastiaan P. Huber, Michail Minotakis, Marnik Bercx +7
Observation of fractional edge excitations in nanographene spin chains
Shantanu Mishra, Goncalo Catarina, Fupeng Wu +9
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
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
On-surface synthesis of polyazulene with 2,6-connectivity
Qiang Sun, Ian Cheng-Yi Hou, Kristjan Eimre +4
Tailoring magnetism of nanographenes via tip-controlled dehydrogenation
Chenxiao Zhao, Qiang Huang, Leoš Valenta +10
Coupled spin states in armchair graphene nanoribbons with asymmetric zigzag edge extensions
Qiang Sun, Xuelin Yao, Oliver Groning +6
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L. Evans, Johan Bergsma, Andrius Merkys +56