Seminar Pr. Joseph Kioseoglou 22.09.2026

Atomistic & AI Discovery of Functional Nanomaterials & Thin Films

Pr. Joseph Kioseoglou

Department of Physics, Aristotle University of Thessaloniki, Greece

Director of Theoretical and Computational Solid State Physics laboratory.

Abstract

Functional nanomaterials and thin films play a central role in emerging technologies for microelectronics, optoelectronics, energy conversion, sensing, and health-related applications. Their properties are often governed by atomic-scale mechanisms, including defects, dopant incorporation, surface and interface stability, strain fields, morphology evolution, growth pathways, and phase transformations. In this seminar, predictive atomistic modelling strategies will be presented as a way to connect these mechanisms with experimentally measurable properties and data-driven materials design. Selected examples will include semiconductors, oxide materials, nanowires, nanoparticles, low-dimensional systems, and bio-related/pharmaceutical materials, with emphasis on first-principles calculations, molecular dynamics, interatomic potentials, machine-learning interatomic potentials, and microscopy-informed simulations. Recent opportunities opened by artificial intelligence and generative modelling, including sustainable-by-design materials discovery, will also be discussed. These approaches enable the exploration of large chemical and structural spaces, the simultaneous optimization of multiple properties, and the proposal of experimentally relevant candidate materials. The broader perspective is to show how computation can move beyond interpretation and become part of a predictive, collaborative workflow integrating modelling, synthesis, characterization, and materials optimization for next-generation functional materials.

Short Bio/CV
Pr. Joseph Kioseoglou research focuses on atomistic modelling, first-principles calculations, molecular dynamics, machine-learning interatomic potentials, and AI-assisted materials design, with applications to semiconductors, oxide materials, nanostructures, thin films, surfaces, interfaces, defects, nanoparticles, and bio-related/pharmaceutical materials. He has coordinated and participated in numerous European and national research projects and has extensive experience in doctoral supervision, international scientific collaborations and conference organization. He has held visiting professor/research positions in France, Germany, Japan, including Grenoble INP/LMGP.