Publications by Kristjan Eimre

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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 ...

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 ...

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. ...

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 ...

Kristjan Eimre

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

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

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

On-Surface Synthesis of Edge-Extended Zigzag Graphene Nanoribbons