Aliaksandr Yakutovich

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Enantioselectivity in heterogeneous catalysis strongly depends on the chirality transfer between catalyst surface and all reactants, intermediates, and the product along the reaction pathway. Herein we report the first enantioselective on-surface synthesis ...

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 software is often developed by scientists with limited experience in (and time ...

We screen a database of more than 69 000 hypothetical covalent organic frameworks (COFs) for carbon capture using parasitic energy as a metric. To compute CO2-framework interactions in molecular simulations, we develop a genetic algorithm to tune the charg ...

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 ...

The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and d ...

Aliaksandr Yakutovich

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Near-Enantiopure Trimerization of 9-Ethynylphenanthrene on a Chiral Metal Surface

AiiDAlab - an ecosystem for developing, executing, and sharing scientific workflows

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Common workflows for computing material properties using different quantum engines

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance