Dr. Aliaksandr Yakutovich

Research Scientist

Aliaksandr Yakutovich received his PhD in Chemistry in 2018 from the University of Zurich. The PhD project was carried out in the atomistic simulations group at Empa, headed by Dr. Daniele Passerone, with Prof. Jürg Hutter as an academic supervisor. During his PhD, Aliaksandr was involved in multiple projects to simulate the adsorption processes of molecules on surfaces, surface supported chemical reactions, and Scanning Probe Microscopy experiments using ab initio and empirical approaches.
After the completion of his PhD, Aliaksandr joined EPFL where he was working on a joint project between the Laboratory of Molecular Simulation (LSMO, Prof. Berend Smit) and Theory and Simulation of Materials (THEOS, Prof. Nicola Marzari). The work led to the establishment of the AiiDAlab platform, which is a web platform that enables computational scientists to package scientific workflows and computational environments and share them with their collaborators and peers. Additionally, Aliaksandr was developing automated protocols for discovering new metal-organic frameworks for gas separation and creating AiiDAlab application to simplify the use of them.
Aliaksandr returned to the atomistic simulations group at Empa in November 2021 and is currently focusing on the development of solutions to facilitate access to beyond DFT methods in the study of magnetic and excitonic properties of carbon-based nanomaterials.

Fields of interest

Simulation of materials properties using ab initio and empirical methods; Creation of workflows in the field of materials science for high-throughput simulations

Selected publications

A. V. Yakutovich, K. Eimre, O. Schütt, L. Talirz, C. S. Adorf, C. W. Andersen, E. Ditler, D. Du, D.Passerone, B. Smit, N. Marzari, G. Pizzi, and C. A. Pignedoli, AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows, Comput. Mater. Sci. 188, 110165 (2021).  DOI:10.1016/j.commatsci.2020.110165

S. Stolz, A. V. Yakutovich, J. Prinz, T. Dienel, C. A. Pignedoli, H. Brune, O. Gröning, and R. Widmer, Near‐enantiopure trimerization of 9‐Ethynylphenanthrene on a chiralmetal surface, Angew. Chem. Int. Ed. 59, 18179–18183 (2020). DOI:10.1002/anie.202006844

D. Ongari, A. V. Yakutovich, L. Talirz, and B. Smit, Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks, ACS Cent. Sci. 5, 10, 1663–1675 (2019). DOI:10.1021/acscentsci.9b00619

A. V. Yakutovich, J. Hoja, D. Passerone, A. Tkatchenko, and C. A. Pignedoli, Hidden beneath the surface: origin of the observed enantioselective adsorption on PdGa(111), J. Am. Chem. Soc. 140, 1401–1408, (2018). DOI:10.1021/jacs.7b10980

For a complete list of publications, please click here.