Theoretical and Computational Chemist
Mar 14, 2023
The theoretical and computational chemist Denis Artiukhin came to Freie Universität Berlin as a rising star research fellow in 2022, working under the supervision of Prof. Dr. Beate Paulus at the Institute of Chemistry and Biochemistry. His research focuses on development of new and cost-efficient electronic structure methods for calculations of large bio-molecular systems. His primary research interests include theoretical spectroscopy of electronically and vibrationally excited states, frozen-density embedding and machine learning for potential energy surface constructions.
His project aims to develop a new computational approach for studying Proton-Coupled Electron Transfer (PCET) in biochemical systems by combining Frozen-Density Embedding (FDE) and Nuclear-Electron Orbital (NEO) techniques. The proposed method will allow calculations of vibronic couplings and splittings for PCET simulations. This project has significant potential for improving our understanding of biological processes and aiding in the design of new drugs and materials.
Denis Artiukhin’s experience with FDE-based approaches could be of value for calculations of molecules in matrix isolation in collaboration with Prof. Dr. Beate Paulus and for the atomic level characterization of biomolecule interactions in collaboration with Dr. Jan Götze.
He earned a diploma in Chemistry from Moscow State University, Russia and holds a PhD in Theoretical Chemistry from Westfälische Wilhelms-Universität Münster, Germany. During his PhD studies, he was a member of the group of Prof. Dr. Johannes Neugebauer at the Organisch-Chemisches Institut at Westfälische Wilhelms-Universität Münster. Subsequently he worked as a postdoctoral researcher at the Department of Chemistry at Aarhus University, Denmark joining the groups of Prof. Dr. Ove Christiansen and Nicola Lanata.“My long-term goal is to establish my own internationally recognized independent research group within the field of computational and theoretical chemistry at Freie Universität Berlin. Working as a Rising Star fellow, I further strengthen my independent research career, establish contacts and collaborative projects with various research groups at the Berlin area, and prepare my follow-up grant applications.
I do not know any other place which hosts so many universities and research institutions as the Berlin area. This opens vast possibilities for establishing scientific contacts and collaboration projects. As for Freie Universität Berlin and the Department of Biology, Chemistry, Pharmacy, this is the most diverse and international research environment I have ever worked in. The only thing I miss is a proper apartment to live in :)”