Dr. Niki Vergadou holds a Diploma in Physics from the University of Ioannina, Greece, an MSc Degree in Polymer Science and its Applications and a PhD (2006), both from the Chemistry Department of the University of Athens, Greece. Her work involves the development and implementation of computational methods and algorithms for the molecular simulation of materials, the prediction of their properties and the investigation of the molecular mechanisms that govern the macroscopic behavior of materials. Her research interests include the study of complex chemical systems such as non-ideal fluids, ionic liquids, macromolecular, graphitic and composite materials using a multitude of methodologies at various length and time-scales such as transition state theory of infrequent events (TST), molecular dynamics (MD) and Monte Carlo (MC) simulations, coarse-grained (CG) models and Kinetic Monte Carlo techniques (KMC). She is also working on the development of integrated schemes of artificial intelligence (AI) and machine learning (ML) methods in molecular simulation and materials modelling.