Koukaras Emmanuel

Koukaras Emmanuel

Assistant Professor

Laboratory of Quantum and Computational Chemistry
Aristotle University of Thessaloniki
Faculty of Sciences
School of Chemistry
54124, Thessaloniki

His research and educational activities focus for over 10 years on the fields of quantum and computational chemistry and computational materials science.

His research interests cover a diverse molecular and nanoscale systems as well as a broad range of computational methods and techniques. His most recently published works include studies on the design of molecular structures to be used for organic photovoltaics (small molecules and polymers), low dimensional systems such as quantum dots, semiconductor nanowires and two dimensional materials, and nanosystems for targeted delivery and controlled release of pharmaceutical molecules. He is the Principle Investigator of the Research Project GRAFEL that is being funded by HFRI/GSRI, that focuses on the study of porous materials based on carbon (graphene) aiming in the development of materials suitable by design for flexible electronics. He has autonomously formed several nationals and international collaborations that are sustained through time, mainly with research groups in India, Russia and France.

He is the author/coauthor of 30 presentation/announces at international and national conferences and in 81 original scientific papers at international scientific journals (most of which are high impact) in the field of Quantum and Computational Chemistry on low dimensional systems such as quantum dots (0D), nanowires (1D), few layer two-dimensional materials (2D), on organic photovoltaics, on hydrogen storage systems, and on systems for the targeted delivery and controlled release of pharmaceutical molecules. The computational methods he employs include methods from first principles (ab initio), density functional theory, semiempirical methods, molecular dynamics from first principles or with classical force fields, and combination of these methods to tackle problems and capture phenomena at multiple scales.

He has actively assisted in the supervision of 7 doctoral dissertations and 4 master theses, and is supervisor of 2 doctoral dissertations and 2 master theses.


  • Quantum Chemistry
  • Computational Chemistry
  • Molecular Mechanics
  • Molecular Dynamics
  • Molecular Modelling
  • Quantum Chemical Analysis of Chemical Reactivity
  • Molecular Symmetry and Group Theory
  • Electronic and Vibrational Spectroscopy


Low dimensional systems (quantum dots and nanowires)

Low dimensional systems exhibit extraordinary properties. Study of semiconductor quantum dots such as nanocrystals and nanoclusters, fullerenes, cage structures with embedded transition metals, as well as one dimensional materials such as semiconductor nanowires. Particular properties of these materials are related to the manifestation of quantum confinement effects as well as to their large surface to volume ration. These systems offer an ideal stage for the study of the dependence of quantum confinement with respect to the presence of surface functional groups, surface reconstruction, edge effects, surface passivation and oxidation.

2-Dimensional materials

Two-dimensional materials have received much research attention due to the exceptional properties and opportunities they offer for fundamental theoretical studies as well as applications. We study structural and mechanical properties of the materials, the interlayer interactions, as well as interactions with molecular structures, and the effect of mechanical load on the frequency response of phonons.

Flexible electronics – Principle Investigator of Research Program

Design of molecularly pillared graphene structures, computational study employing a wide range of computational methods, and chemical synthesis of the most promising molecular structures identified and screened from the computational study. The relevant Research Project has received funding from HFRI/GSRI.

Organic Photovoltaics

Design and computational study of small molecules and polymers suitable for applications in organic photovoltaics. The designed to the molecular structures targets, amongst others, the increase of the solubility of the real material, as well as to incorporate pi-stacking sites to increase phase separation and inter-molecular (or inter-chain for polymers). Promising structures are synthesized, and their properties are thoroughly studies, and are used in the fabrication of prototype photovoltaic devices for which the power conversion efficiencies are recorded.

Nanoscale systems for drug encapsulation and targeted delivery

Study of the interactions between pharmaceutical molecules (or even other type of molecules such as dies) and nanoscopic materials mainly chitosan and chitosan-derivative polymers and metal-organic frameworks. The scope is to produce materials able to release embedded substances in a controlled manner. The computational studies support and complement experimental techniques for the identification of structural elements of the composite materials and modifications paths are suggested in order to achieve the desirable targets.

Nanoscale systems for hydrogen storage

Design of a variety of nanoscale and molecular systems and examine them through methods that can accurately compute polymerization energies, intra- and inter-molecular interactions, and hydrogen adsorption energies.