Senior Researchers

CURRENT POSITION

Emeritus Professor, HDR Université de Pau et les Pays de l’Adour (UPPA)

Research Interests:

Prof. Michel Rérat's research interests are at the intersection of computational chemistry, material science, and quantum mechanics, with a significant focus on exploring and characterizing the physical and chemical properties of materials for technological applications.

Theoretical and Computational Chemistry: Prof. Rérat has a profound interest in using theoretical and computational methods to study the structural and electronic properties of materials. This includes the application of ab initio calculations, a method that allows for the prediction of chemical and physical properties based solely on quantum mechanical principles without empirical parameters. Material Science: His work extends into the broader field of material science, with a focus on understanding and predicting the properties of materials at the atomic scale. This encompasses studying both inorganic and organic materials to uncover their potential applications in various industries. Piezoelectric Properties of Materials: Prof. Rérat has led research into the origin of piezoelectric properties at the atomic scale. Piezoelectric materials are those that can generate an electrical charge in response to applied mechanical stress, and they have applications in sensors, actuators, and energy harvesting devices. Nonlinear Optical Properties and Quantum Mechanics: The investigation of nonlinear optical properties in materials, through quantum mechanical characterization methods, indicates a keen interest in understanding and exploiting the interaction of light with matter at a fundamental level. Vibrational States of Solids and Spectroscopy: Prof. Rérat has contributed significantly to the understanding of anharmonic vibrational states in solids, utilizing spectroscopic methods such as infrared and Raman spectroscopy. This research is critical for materials characterization, offering insights into material stability, chemical identification, and molecular interactions. Development of Computational Tools and Methods: The development of computational tools implemented in CRYSTAL17 suites of programs reflects Prof. Rérat's dedication to developing computational methods that enable researchers to simulate and study the properties of crystalline materials. 

CNRS Permanent Researcher at the IPREM (Institut des Sciences Analytiques et de Physico-chimie pour l'Environnement et les Matériaux), UMR 5254, under Section 13 (Physicochemistry: molecules, environments).

Research interests

Dr. Karamanis's research interests are broad yet focused on the innovative areas of quantum chemistry and materials science. His work is characterized by a solid foundation in theoretical and computational methods, contributing significantly to the fields of nonlinear optics, electronic properties of nanomaterials, and the development of novel computational approaches for the design of advanced materials.

 One of the cornerstones of Dr. Karamanis's research is his exploration into the nonlinear optical (NLO) properties of materials. This area of study is critical for the development of future technologies in telecommunications, computing, and beyond. His notable research on graphene its hybrids and on other 2D materials and semiconducting material sheds light on methods to modify and enhance their NLO responses. Through rigorous theoretical and computational analysis, Dr. Karamanis deepens our comprehension of material-light interactions, setting the stage for innovations in optical devices and the broader field of materials science.  His research includes also functional oxides integrated into silicon technology, aiming to advance photonic applications. Photonics involves the use of light (photons) to perform functions that electronics (electrons) do, promising advancements in communications, computing, and sensing technologies. In addition, he has also been deeply involved in the theoretical investigation of electronic properties of atomic clusters, both in their free form and when adsorbed on functionalized supports. This work is crucial for the development of novel nanomaterials with tailored electronic properties and on the quantum chemical design of superatomic building blocks from the bottom up by focusing on the potential applications of these materials in photonics and electronics. Dr. Karamanis is also recently involved into the issue of microplastics pollution and the in understanding how microplastics adsorb pollutant molecules release, and how these processes affect their biodegradability. By exploring the environmental fate of microplastics, his work aims to contribute to the global effort to mitigate the ecological impact of plastic waste. Finally, the recent years he is involved in studies on organic thermoelectric materials particularly those based on small organic molecules, and in investigations dealing with interaction of heavy metal pollutants, such as mercury, with biological molecules. 

Assoc. Prof. Dr. Christos Garoufalis is a Faculty Member of the Department of Materials Science of the University of Patras. He received his PhD in Physics (Computational materials science / Quantum Chemistry) in 2003 from the department of Physics of the University of Patras. Ever since, he has worked as a researcher in numerous projects either as principal investigator or simply as a member of the research group. Throughout his career, his scientific interests and research efforts have expanded far beyond the confines of quantum chemistry into the broader field of computational materials science.   He possesses a diverse arsenal of theoretical methods, including phenomenological, empirical, semi-empirical, first principles and high-level ab initio techniques, in both confined and extended systems. 

His published work (more than 60 papers in peer reviewed journals) is mainly focused on the theoretical study of semiconductor nanoparticles where the quantum confinement effects govern their properties. 

Full CV Christos Garoufalis

Position: Assistant Professor

Expertise: Molecular simulations,  Nanoporous materials, Machine Learning in Physical Chemistry problems

ORCID: 0000-0001-6158-6824

ResearcherID: ABH-3162-2021

Georgios Fanourgakis is an Assistant Professor in the Laboratory of Quantum and Computational Chemistry of the School of Chemistry of the Aristotle University of Thessaloniki (AUTH). He has a Bsc in Physics from the department of Physics of the University of Crete and a MSc and PhD in “Theoretical and Computational Chemistry” from the chemistry department of the same University. 

He has acquired significant research experience  working as a PostDoctoral Fellow or a Research Associate in various distinguished Laboratories and Research Groups in Europe and overseas, including

• Centre Européen de Calcul Atomique et Moléculaire (CECAM) Lyon, France
• University of Western Ontario, London, Ontario, Canada
• Molecular Interactions and Transformations, Chemical and Materials Sciences Division, Pacific Northwest National Laboratory (PNNL) Richland, Washington USA
• Institute for Electronic Structure and Laser, Foundation for Research and Technology Hellas, GR71110, Heraklion, Greece
• Spanish National Research Council (CSIS), Instituto de Física Fundamental (IFF) Department: Física Atómica, Molecular y Agregados Madrid, Spain
• Cyprus Institute (CyI) Department: (CaSToRC) Nicosia, Cyprus

He is specialized in the field of the molecular modeling using a variety of theoretical and computational tools of theoretical and computational Chemistry, including first principles (ab initio) quantum calculations, Molecular dynamics ((classical and Path Integral) and Monte Carlo simulations. Recently, he also employed Machine Learning techniques to address Physical Chemistry related problems, such as the adsorption of gases by nanoporous materials. 

Over the years he has gained significant experience on the use of High-Performing computer systems. He has a long experience on developing theoretical approaches (i.e., efficient Path Integral methods, methods for the efficient computation of electrostatic interactions, accurate machine learning descriptors for the study of gas adsorption by nano materials etc). He has also developed accurate empirical force fields for water (TTM2.1-F and TTM3-F water models) in which  the many-body polarization effects are taken into account. He often develops parallel computer codes (using MPI, Open MP) to implement and evaluate the new theoretical developments.

He is the author of 44 peer reviewed papers (2,325 citations and h-index 22 according to Scopus). 

Prof. Emmanuel N. Koukaras is an Assistant Professor in Applied Quantum Chemistry at the School of Chemistry of the Aristotle University of Thessaloniki (AUTH). He is a member of the Laboratory of Computational and Quantum Chemistry of the School of Chemistry / AUTH, and also a Senior Research Fellow of the Composite and Nanomaterials Laboratory of FORTH/ICE-HT. He has a BSc in Physics, MSc in Theoretical and Computational Physics, and a PhD in Computational Condensed Matter Physics, all from the Department of Physics of the Univerisity of Patras. His PhD thesis is entitled «Theoretical study of silicon based nanoparticles and nanosystems». During his MSc studies he received the "K. Karatheodori" research scholarship.

Since he obtained his doctoral degree (2010) he has worked as a researcher in the Organic Chemical Technology Laboratory at the Aristotle University of Thessaloniki, and as a contract Lecturer at the Department of Informatics and Computer Technology and Department of Electronics of the Higher Technological Educational Institute of Lamia. His research interests are on the theoretical and computational study of materials through computations from first principles (ab initio), density functional theory (DFT), semiempirical methods, as well as molecular dynamics (ab initio and classical).

His current research activities are primarily focused on mechanical, elastic and vibrational properties of graphene, and also in the design of molecular structures (small molecules and polymers) for organic solar cells, for hydrogen storage (metal-organic frameworks and metal hydride clusters), for targeted drug delivery and controlled drug release (mainly chitosan and chitosan-derivative polymers and metal-organic frameworks), as well as in electronic and optical properties of low-dimensional (0D and 1D) semiconducting systems (nanoclusters, quantum wires or nanowires, and nanorods). The diversity of molecular systems that he's been involved with and experience in conveying ideas and results with experimentalists aligns nicely with the diverse design aspects and interdisciplinary requirements inherent to the GRAFEL research project.

He has published 84 peer reviewed papers in international refereed scientific journals; he has participated in more than 10 international conferences/workshops/schools. His work has been cited more than 1600 times and has achieved an h-index 22.

Full CV Emmanuel N. Koukaras