Nikolaos Lembesis

Nikolaos Lembesis is a tenured Assistant Professor in the Department of Chemistry at the University of Ioannina, specializing in Theoretical Physical Chemistry and Computational Chemistry. His research develops multi-scale computational simulation methods to understand structure-property relationships of matter for applications in energy, environment, and quality of life improvement.

His educational background includes:

• PhD in Chemical Engineering, National Technical University of Athens (2013)
• BSc in Chemical Engineering, Technical University of Munich (2007)
• BSc and MSc in Chemical Engineering, National Technical University of Athens (2007)

Dr. Lembesis's research integrates molecular dynamics, ab initio simulations, and stochastic methods to model materials at atomic-to-macroscopic scales. His group investigates perovskite solar cell interfaces, droplet absorption phenomena, and defect engineering using advanced computational techniques including classical/ab initio molecular dynamics and high-performance computing.

Analysis of his 15 most recent publications (2023-2025) reveals dominant focus on perovskite photovoltaics, with recurring themes of interface engineering, strain manipulation, and defect passivation to enhance efficiency and stability. Key subfields include crystal orientation control, wide-bandgap perovskite optimization, and novel monolayer interface designs.

His group offers undergraduate and master's thesis opportunities in Computational Chemistry, providing training in molecular simulation techniques, Unix/Linux systems, HPC resources, and software development for materials modeling.

The research team utilizes multi-scale simulation approaches to study water-perovskite interactions, organic monolayer protection mechanisms, and thermomechanical properties of advanced materials, with strong emphasis on bridging computational predictions with experimental validation.