399 citations · 1k across the 10 of their papers we have counts for
10 papers
Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab
Aliaksandr V. Yakutovich, Daniel Hollas, Edan Bainglass +16
With ever-increasing computational capabilities, robust and automated research workflows have become essential for orchestrating large numbers of interdependent simulations. Howeve…
Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
Xing Wang, Edan Bainglass, Miki Bonacci +23
Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software…
Advancing Scanning Probe Microscopy Simulations: A Decade of Development in Probe-Particle Models
Niko Oinonen, Aliaksandr V. Yakutovich, Aurelio Gallardo +3
The Probe-Particle Model combine theories designed for the simulation of scanning probe microscopy experiments, employing non-reactive, flexible tip apices to achieve sub-molecular…
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…
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…
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance
Sebastiaan. P. Huber, Spyros Zoupanos, Martin Uhrin +19
The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developm…
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…