Students

Loukas Manitsas is a graduate student in the MSc program of Molecular Design and Modeling at the Laboratory of Computational and Quantum Chemistry at the Aristotle University of Thessaloniki (AUTH). He earned his first degree in Chemistry from the Aristotle University of Thessaloniki in 2014, followed by a degree in Food Technology from the Alexander Technological Educational Institute of Thessaloniki in 2019.

With a professional background that includes serving as a chemist in the Quality Control Department of the food and cosmetics industry from 2019 to 2023, he has developed extensive experience in applied chemistry and quality assurance. Since 2017, he has been working as a Freelance Chemistry teacher, providing private tutoring to high school, and since 2021, he has been actively involved in the education sector, working as a Chemistry teacher in secondary education within the private sector.

His research interests are centered on molecular dynamics simulations, computational chemistry, and the study of water properties using advanced water models such as TIP4P and OPC. He focuses on exploring the behaviors and characteristics of water and aqueous solutions, contributing to the broader understanding of molecular interactions and their implications in various scientific fields.

Loukás has participated in the 7th Chemistry Conference for Graduate and Undergraduate Students, showcasing his dedication to advancing his research and engaging with the scientific community.

Full CV Loukas Manitsas

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. 

After completing a part of my BSc thesis and successfully presenting it at the 4th Conference of Chemistry of Postgraduate and Undergraduate Students of AUTh (March 20-21, 2021), with the support of my supervisor Prof. Emmanuel N. Koukaras, I met the researcher Dr. Panagiotis Karamani and extended our theoretical study on new semiconductor quantum dots. I successfully conducted quantum mechanical calculations in systems that contained different forms of surface passivation and core chemical synthesis, mainly in Silicon & Germanium dots.  

Full CV George Emmanouilidis

Position: Researcher, PhD Student

Expertise: Computational and Quantum Chemistry

ORCID: 0000-0002-6577-6622

Emilia (Aimilia) Papasouli is a PhD student in Computational and Quantum Chemistry. She is elaborating her dissertation at the Laboratory of Quantum and Computational Chemistry of the School of Chemistry of the Aristotle University of Thessaloniki. She has a BSc in Chemistry and an MSc in Quantum and Computational Chemistry, from the School of Chemistry of the Aristotle University of Thessaloniki.

Her research activities are focused on designing, modelling and simulation of the electromechanical properties of 3D periodic structures of graphene oxide, interconnected with organic molecules.

In the context of her PhD studies, she accomplished two job placements at IPREM (Institut des Sciences Analytiques et de Physico-Chimie pour l'Environnement et les Matériaux) at the Université de Pau et des Pays de l'Adour, France, during the time periods from March-July 2022 and March-July 2023 respectively.

Full CV