Publications de Kristjan Eimre

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

Nicola Marzari, Giovanni Pizzi, Sara Bonella, Kristjan Eimre

The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enhancing the accessibility and discoverability of materials and chemical data. ...

Royal Soc Chemistry2024

Electronic Decoupling and Hole-Doping of Graphene Nanoribbons on Metal Substrates by Chloride Intercalation

Kristjan Eimre, Samuel Thomas Stolz

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 synthesized on metal surfaces through selective surface-catalyzed reactions. The ...

AMER CHEMICAL SOC2024

Jupyter widgets and extensions for education and research in computational physics and chemistry

Giovanni Pizzi, Sara Bonella, Kristjan Eimre, Dou Du

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 Jupyter widgets at the core of the interactive functionalities. However, whi ...

2024

On-Surface Synthesis of Edge-Extended Zigzag Graphene Nanoribbons

Kristjan Eimre

Graphene nanoribbons (GNRs) have gained significant attention in nanoelectronics due to their potential for precise tuning of electronic properties through variations in edge structure and ribbon width. However, the synthesis of GNRs with highly sought-aft ...

Wiley-V C H Verlag Gmbh2023

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Nicola Marzari, Giovanni Pizzi, Marnik Bercx, Kristjan Eimre, Austin Jacob Zadoks, Sebastiaan Philippe Huber

Density-functional theory methods and codes adopting periodic boundary conditions are extensively used in condensed matter physics and materials science research. In 2016, their precision (how well properties computed with different codes agree among each ...

2023

Common workflows for computing material properties using different quantum engines

Berend Smit, Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Marnik Bercx, Austin Jacob Zadoks, Kristjan Eimre, Samuel Poncé, Aliaksandr Yakutovich, Sebastiaan Philippe Huber

The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods is both a boon ...

2021