Publications by Aliaksandr Yakutovich

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

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

Berend Smit, Nicola Marzari, Giovanni Pizzi, Christoph Leopold Talirz, Aliaksandr Yakutovich, Dou Du, Casper Welzel Andersen, Carl Simon Adorf

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 ...

ELSEVIER2021

Materials Cloud, a platform for open computational science

Berend Smit, Nicola Marzari, Giovanni Pizzi, Martin Uhrin, Fernando Gargiulo, Aliaksandr Yakutovich, Christoph Leopold Talirz, Sebastiaan Philippe Huber, Snehal Pramod Kumbhar, Casper Welzel Andersen

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) archival and dissemination services for raw and curated data, together with their ...

2020

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

Nicola Marzari, Giovanni Pizzi, Nicolas Frank Mounet, Martin Uhrin, Andrea Cepellotti, Boris Kozinsky, Fernando Gargiulo, Christoph Leopold Talirz, Leonid Kahle, Aliaksandr Yakutovich

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 ...

2020

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

Harald Brune, Roland Widmer, Aliaksandr Yakutovich, Jan Prinz, Samuel Thomas Stolz

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 ...

Wiley-VCH Verlag GmbH2020

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Berend Smit, Daniele Ongari, Christoph Leopold Talirz, Aliaksandr Yakutovich, Johanna Maria Huck, Kathryn Suzanne Deeg, Daiane Damasceno Borges, Nakul Rampal

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 ...

2020

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks

Berend Smit, Daniele Ongari, Christoph Leopold Talirz, Aliaksandr Yakutovich

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal's postcombustion flue gases. This workflow is applied to a database of 324 covalent-organic frameworks (CO ...

2019

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

Berend Smit, Rocio Mercado, Christoph Leopold Talirz, Aliaksandr Yakutovich

2018