Dipayan Sen

Ментор
Dipayan Sen — senior researcher at JINR (ОИЯИ — Объединенный институт ядерных исследований)

Контакты
dipayanster@gmail.com
+7−925−423−66−16

Тематическая ментора группа в ВК
https://vk.ru/molmat_modeling

Проект: Python-Driven Adsorption Site Screening: Python-ASE pipeline for rapid adsorption screening of heavy/ superheavy elements on detector surfaces
Generating optimized starting geometries for high-level DFT calculations, bridging fast preliminary screening with accurate quantum chemical methods. Focus: multi-atomic adsorbates, rotational orientations and internal constraints, force fields including machine learnt potentials.

Mentoring student will utilize ASE — Atomic Simulation Environment (https://ase-lib.org/) — with available modules for fast and automated modeling of adsorption processes of selected atomic and molecular adsorbates on surfaces.

Комментарий
All mentoring in English, there will be a co-mentor in the projects, Dr. Miroslav Ilias.

Mentors help interested students to install ASE and related tools on their personal computers. Students are then invited to run demonstration programs from
https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/projects/adsorptions_with_ase.

Experimentalists in the sector of Dr. Nikolay Victorovich Aksenov from the Flerov Laboratory of Nuclear Reactions of JINR (https://flerovlab.jinr.ru/) can provide, according to their convenience, consultations concerning synthesis of superheavy elements and their adsorptions on detector surfaces.