Laboratory of Physical Chemistry
Theoretical and Computational Chemistry
D. Tzeli Group
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Department of Chemistry
Laboratory of Physical Chemistry Theoretical and Computational Chemistry D. Tzeli Group |
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| Bio | Research | Publications | Group | Collaborations | Classes |
| Έρευνα | Θέματα Πτυχιακών | Ανακοινώσεις | News | ||
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Christina Tzeliou
PhD Candidate (10/2022 - ) E-mail: christinatzeliou at hotmail.com Education: B.Sc. in Chemistry, NKUA (2020); M.Sc. in Physical Chemistry, NKUA (2022) Project: Molecular Logic Gates (10/2022 - ) Orcid: 0000-0002-4613-4499 CV | |
Eleftherios Papamichalis PhD Candidate (12/2022 -) E-mail: el.papamichalis at hotmail.com Education: B.Sc. in Physics, NKUA (2019); M.Sc. in Physical Chemistry (2022), NKUA Project: Computational studies of transition metals complexes for applications in photocatalysis and optoelectronics (12/2022 - ) | ||
Georgios Mios PhD Candidate (10/2023 - ) E-mail: gmios at chem.uoa.gr Education: B.Sc. in Chemistry, UOC (2009); M.Sc. in Analytical Chemistry, NKUA (2015) Project: Computational study of cyclization reactions in solution and in cavitand capsule (10/2023 - ) | ||
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Christina Kolokytha PhD Candidate (12/2023 - ) E-mail: kolokythac28 at chem.uoa.gr Education: B.Sc. in Chemistry, UOC (2021); M.Sc. in Physical Chemistry, NKUA (2022) Project: Electronic structure and modeling properties of materials (12/2023 - ) CV | |
Panagiotis Karagkounis PhD Candidate (4/2025 - ) E-mail: pakara at chem.uoa.gr Education: B.Sc. in Chemistry, UOI (2015); M.Sc. in Physical Chemistry, UOI (2017); M.Sc. in Chemistry Education, NKUA (2019) Project: Computational study on the reaction mechanism of N-Nitroso Compounds (4/2025 - ) | ||
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Athanasia P. Karantoni PhD Candidate (4/2025 - ) E-mail: pnkarant at chem.uoa.gr Education: B.Sc. in Chemistry, NKUA (2023); M.Sc. in Physical Chemistry, NKUA (2025) Project: Quantum Chemical Studies of Organic Reaction Mechanisms Relevant to Drug Efficacy and Stability (7/2025 - ) CV | |
Alexandros Yokaris PhD Candidate (10/2026 - ) E-mail: yokaris at chem.uoa.gr Education: B.Sc. in Chemistry, AUTH (2003); M.Sc. in Catalysis, NKUA (2008); M.Sc. in Chemistry, Uppsala University (2023) Project: Computational Study of Photochemical Organic Reactions (10/2026 - ) | ||
Georgios Ampeliatis Research Associate (10/2026 - ) E-mail: gampeliatis at chem.uoa.gr Education: B.Sc. in Chemistry, NKUA (2024); M.Sc. in Physical Chemistry, NKUA (2026) Project: Computational Study of Sensors (10/2026 - ) | ||
Georgios Grapsas M.Sc. Student (10/2024 - ) E-mail: geopsas at chem.uoa.gr Education: M.Sc. Mechanical Engineering, NTUA (2024) Project: Charge tranfer in helical peptides (3/2025 - ) | ||
Anastasia Falliera M.Sc. Student (10/2025 - ) E-mail: anastasiaf at chem.uoa.gr Education: B.Sc. in Physics, NKUA (2025) Project: Nitrosamines (6/2026 - ) | ||
Charalambos Gouzis M.Sc. Student (10/2026 - ) E-mail: gouzis at chem.uoa.gr Education: B.Sc. in Chemistry, NKUA (2026) Project: Theoretical Chemistry (10/2026 - ) | ||
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Efthymios-Alexandros Routsi PhD Candidate in Organic Chemistry Lab (10/2022 - ) E-mail: alexroutsi at chem.uoa.gr Education: B.Sc. in Chemistry, NKUA (2020); M.Sc. in Organic Chemistry (2022) Project: DFT and NEVPT2 calculations of photochemical reactions (3/2022 - ) CV | |
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Constantinos Tsampalis PhD Candidate in Organic Chemistry Lab (10/2024 - ) E-mail: ktsampalis at pnoilab.gr Education: B.Sc. in Chemistry, NKUA (2006); M.Sc. in Physical Chemistry (2010) Project: Computational study of organocatalytic reactions (10/2024 - ) CV | |
Panagiotis Tolis
Education: Ongoing B.Sc. in Chemistry (University of Athens); Project: Computational study of organic reaction mechanisms
Marios Fotinakis
Education: Ongoing B.Sc. in Chemistry (University of Athens); Project: Hydrogen production through catalytic processes
Ioanna Stavropoulou
Education: Ongoing B.Sc. in Chemistry (University of Athens); Project: Theoretical Study of MNx molecules
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Dr. Emmanouil Semidalas Weizmann Institute of Science, Herzl 234, Rehovot, Israel E-mail: emmanous at chem.uoa.gr, emmanouil.semidalas at weizmann.ac.il Education: B.Sc. in Chemistry, NKUA (2018); M.Sc. in Organic Chemistry, Weizmann Institute of Science, Israel (2021); PhD in Chemistry, Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Israel (2024) CV | |
Dimitrios Mamalis
Project: Computational Study of Micro-3 (4/2018 -2/2019);
Current position: PhD Candidate, University of Oxford, UK.
Kalliopi Gonianaki
Project: Complexes of N-Confused Porphyrins (12/2019 - 6/2020);
Current position: MSc Student, Hellenic Open University
Alexandros Androutsopoulos
Project: Ab initio calculations on MoO (10/2020-6/2021);
Current position: PhD Candidate, Auburn University, USA
Constantinos Demetriou
Project: Chemiluminescence mechanism of luminol derivatives (1/2022-1/2023);
Current position: MSc Student, NKUA
Athanasia Karantoni
Project: Interactions and surface tension of aqueous solutions (9/2022-2/2023);
Current position: MSc Student, NKUA
Georgios Ampeliatis
Project: Molecular Logic Gates: Computational Study of BODIPY derivatives (10/2023-7/2024);
Current position: MSc Student, NKUA
Filippos Drakopoulos
Project: Many Body Expansion of LinHn, n=1-6 molecular systems (10/2024-7/2025)
Aggelos Zagouris
Project: Study of drug delivery with nanoparticles - Computational molecular mechanics study of the interaction of Phenindione with a galactose nanostructure (2025-2026, 17/2/2026)
Fani Marasli
Project: Use of micelles as drug delivery systemsA computational study of a micelle with encapsulated pyrimidine (2025-2026, 20/2/2026)
Georgios Papadopoulos
Project: Computational evaluation of the bioactivity of chalcones: DFT, docking, and development of a Python system for pharmacological prediction (2024-2025, 27/2/2026)
Charalampos Gouzis
Project: Computational study of the strength of chalcogen bonds versus hydrogen bonds / Study of single-molecule magnets with intramolecular hydrogen and chalcogen bonds (2025-2026, 11/5/2026)
Martha Bantani
Project: Radiopharmaceuticals in palliative therapy (2025-2026, 27/5/2026)
Nikolas Danezis
Project: eview of the applications of the antioxidant compounds glutathione and N-acetylcysteine. A DFT study of glutathione reactions (2025-2026, 8/7/2026)
Aimilia Hotza
Project:Study of the interactions of encapsulated molecules in cages (2025-2026, 16/10/2026)
Evgenia Motsakou
N-Nitrosamine impurities in sartans: from chemical formation to metabolic activation and genotoxicity (2025-2026, 16/10/2026)
Paraskevi Papalampropoulou & Theodora Michalari
Nitrosamines: Formation mechanisms, chemical reactions, and effects on the human body (2025-2026, 16/10/2026)
Eleftherios Papamichalis
Project: Molecular Sensors: Complexes of porphyrins and NCP (6/2020 - 6/2022);
Current position: PhD Candidate, NKUA
Christina Tzeliou
Project: Molecular Logic Gates (10/2020 - 6/2022);
Current position: PhD Candidate, NKUA
Markella Aliki Mermigki
Project: Electronic structure and bonding analysis of transition metals compounds (10/2020 - 10/2022);
Current position: PhD Candidate, Max-Planck-Institut, Germany
Eleni Dimou
Project: Computational study of photosensitizers for photodynamic therapy (10/2020 - 1/2023);
Current position: Research Associate, NKUA
Alexandros Androutsopoulos
Project: Ab initio calculations on diatomic transition metal compounds (10/2021 - 6/2023);
Current position: PhD Candidate, Auburn University, USA
Christina Kolokytha
Project: Photochemical Properties and Processes of Dyes and Pigments Dyes-PMMA (10/2021 - 10/2023);
Current position: PhD Candidate, NKUA
Konstantinos Pantelis Zois
Project: Computational studies on the photophysics of Cu-NHC complexes and the chemistry of thiosemicarbazone Co-complexes (10/2022 - 6/2024);
Current position: PhD Candidate, University of Vienna (12/2024-)
Eirini Dimoulia
Project: Computational Study of Electronic structure of the Octreotide and Lanreotide Molecules (10/2021 - 2/2025); Current position: Pharmaceutical Company
P. Athanasia Karantoni
Project: Computational Study of: (a) Hydration of Alkali Ions (b) Organic Reaction Mechanisms (10/2023-6/2025); Current position: PhD Candidate, NKUA
Constantinos Demetriou
Project: Computational Methods in Quantum Chemistry: (a) MRCISD(+Q) study of the electronic structure and bonding of the ground and excited states of diatomic molecules, MoLi & MoBe (b) DFT study of the mechanism of electrolytic production of H2 using heteroleptic diselenolane Ni complexes (10/2023-6/2025); Current position: PhD Candidate, University of Southampton, UK
Nikolaos Zarkantzas
Project: Computational Study of the electronic structure of FeSi, CoSi and NiSi (10/2022-6/2025); Current position: High School Teacher
Georgios Ampeliatis
Project: Computational Studies on PDT Photosensitizers and Aminopeptidase Inhibitors (10/2024-6/2026); Current position: Research Associate, NKUA
Nikitas Georgiou, PhD
Project: DFT and MD calculations on drug candidates (1/2021 -7/2025 )
PhD in Organic Chemistry Lab (3/2022 - 3/2025)
Ioannis Karapetsas, PhD
Project: Ab initio calculations on molecules including transition metals (2/2020 - 3/2021)
Maria Drosou, PhD
Project: Reactivity and mechanism of photo- and electrocatalytic hydrogen evolution (Collaborating PhD candidate, TPCI/NHRF, 11/2018 - 5/2019)
Theodoros Depastas
Projects: Ab initio calculations on diatomics including transition metals & Many-body analysis of elementary particle in the atomic nucleus (Collaborating MSc Student, 1/2021 - 8/2022); Current position: PhD candidate, Nuclear Physics, TAMU, TX
Elefteria Travlou
Project: Theoretical study of the BeO material doped with Si, Mg, and Cr (Collaborating BSc Student, 3/2022 - 5/2024); Current position: PhD Candidate, Michigan State University, USA
Nikolaos Korakis
Project: Electronic Structure and bonding analysis of transition metal compounds (7/2024 - 7/2025 ); Current position: PhD Candidate, Michigan State University, USA
Constantinos Demetriou
Project: DFT study of the mechanism of electrolytic production of H2 using heteroleptic diselenolane Ni complexes (6/2025-8/2026); Current position: PhD Candidate, University of Southampton, UK