CURRENT POSITIONS
1) M.Sc. Student at Aristotle University of Thessaloniki in the field of Quantum & Computational Chemistry
2) Quality Assurance Manager in a local industry
EDUCATION
2021 B.Sc. in Chemistry 6.82/10 Aristotle University of Thessaloniki, Hellas (Greece). Department of Chemistry. (BSc advisor Prof. Emmanouel N. Koukaras) B.Sc. thesis: Theoretical study of small molecules for use as donors in the active layer of bulk heterojunction organic solar cells.
In this thesis, a series of seven molecules that can be used as donors is designed. The calculations were performed using GGA and meta-hybrid functional and SVP basis set. Using both functional, geometry optimization is performed and UV-Vis spectra are constructed. Initially, an early optimization was performed using PBE functional and SVP data basis set and in the already optimized structures a new geometry optimization is performed using M06 functional and SVP data basis set. Convergence problems occurred during the early optimization, problems that were solved by modifying the structures. Then, using M06 functional and SVP basis set, molecular surfaces are visualized, namely frontal orbitals, electron density, contour maps and electrostatic potential for a better understanding of physical and chemical properties as well as molecular interactions. Finally, in order to study the contribution of each unit in the different states, Projected Density Of States (PDOS) graphs are constructed in energy regions near the molecules’ band gap. Through the work I used the computer cluster of my university named “ARISTOTELIS”.
-Through my thesis I obtained the ability to be very familiar with the usage of computer-clusters and supercomputers, through unix shell commands for computational job executions.
2022- Current Student M.Sc. in Quantum & Computational Chemistry). Aristotle University of Thessaloniki -Department of Chemistry. (MSc advisor Prof. Emmanouel N. Koukaras)
2023-Current Thesis: Computational study of [Cu(P^P)(N^N)]+ complexes and investigation of their interaction with 3O2 (Σg–) to form singlet oxygen 1O2.
The oxygen singlet state 1O2 (or 1ΔgO2) is an excited state in which the spin of a single electron changes to have two electrons of opposite spin. 1O2 is a reactive form of oxygen (Reactive Oxygen Species, ROS) which belongs to the category of harmful for the viability of pathogenic bacteria. The proposed work is a computational study of the triplet state of the molecular structure of Cu(I) complex compounds with general form [Cu(P^P)(N^N)]+ (cationic), in order to investigate their interaction with 3O2 (3Σg–) to form singlet oxygen, 1O2,which are used in the photochemical deactivation of bacteria (photodynamic inhibition). Compared to available experimental data.
CONFERENCES
Oral presentation of my thesis project, in front of an online audience.
ACADEMIC & GENERAL INTERESTS
Physics, Chemistry, Theoretical Physics, Quantum & Computational Chemistry, Fitness.