The objective of the Quantum Theory of Materials group is the atomic-scale understanding of physical and chemical properties of amorphous, nanostructured and low-dimensional materials, as well as their role and performance in optoelectronics, catalysis, energy applications, and other cutting-edge technologies. To this end, the group develops and uses several theoretical and computational techniques. First-principles electronic structure calculations and atomistic simulations are the main tools for the study of structural, vibrational, mechanical, electronic, and optical properties of these materials. Simple models provide physical insight into complex materials, processes, and nonlinear phenomena. Recent research activities focus on two-dimensional and quasi-one-dimensional nanostructures of graphene and transition metal dichalcogenides, carbon-based and metallic nanoparticles.

Group Members


Nikos Kazatzakis

BSc Student


Christina Kotsa

BSc Student


Foteini Dragosli

BSc Student


Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Gold Nanoparticles
A. J. Power, I. Ν. Remediakis, V. Harmandaris
Polymers, 13, 541 (2021)

From Order to Disorder of Alkanethiol Self-Assembled Monolayers on Complex Au (211), (221), and (311) Surfaces: Impact of the Substrate
D. Stefanakis, V. Harmandaris, G. Kopidakis, I. Remediakis
J. Phys. Chem. C, 125, 3495 (2021)

Boosting photochemical activity by Ni doping of mesoporous CoO nanoparticle assemblies
G. Velegraki, I. Vamvasakis, I. T. Papadas, S. Tsatsos, A. Pournara, M. J. Manos, S. A. Choulis, S. Kennou, G. Kopidakis and G. S. Armatas
Inorg. Chem. Front., 6, 765 (2019)

Shape Control in Gold Nanoparticles by N-Containing Ligands: Insights from Density Functional Theory and Wulff Constructions
M. Domingo, M. Shahrokhi, I.N. Remediakis, N. Lopez
Topics in Catalysis, 61, 412 (2018)

Nanoribbon Edges of Transition-metal Dichalcogenides: Stability and Electronic Properties
D. Davelou, G. Kopidakis, E. Kaxiras, and I.N. Remediakis
Phys. Rev. B, 96, 165436 (2017)

Shape control in concave metal nanoparticles by etching
Q. Li, M. Rellan-Pineiro, N. Almora-Barrios, M. Garcia-Rates, I.N. Remediakis, N. Lopez
Nanoscale, 9, 13089 (2017)

Hydrogen on hybrid MoS2/graphene nanostructures
A.E. Maniadaki and G. Kopidakis
Phys. Status Solidi Rapid Res. Lett., 10, 453 (2016)

Shape-Dependent Single-Electron Levels for Au Nanoparticles
G.D. Barmparis, G. Kopidakis, and I.N. Remediakis
Materials, 9, 300 (2016)