• A. Rissanou, A. Chazirakis, P. Polinska, C. Burkhart, M. Doxastakis, and V. Harmandaris, "Polybutadiene Copolymers via Atomistic and Systematic Coarse-Grained Simulations", Macromolecules, 2022, 55, 1, 224. Link.



  • D. Groves, N. Savva, "Droplet motion on chemically heterogeneous substrates with mass transfer. II. Three-dimensional dynamics", Phys. Rev. Fluids, 2021, 6, 123602. Link.
  • D. Groves, N. Savva, "Droplet motion on chemically heterogeneous substrates with mass transfer. I. Two-dimensional dynamics", Phys. Rev. Fluids, 2021, 6, 123601. Link
  • P. Bačová, W. Li, A. F. Behbahani, C. Burkhart, P. Polinska, M. Doxastakis, and V. Harmandaris, "Coupling between polymer conformations and dynamics near rough silica surfaces: a direct insight from atomistic simulations", Nanomaterials, 2021, 11, 8, 2075. Link.
  • M. Arnittali, A. N. Rissanou, M. Amprazi, M. Kokkinidis, and V. Harmandaris, "Structure and Thermal Stability of wtRop and RM6 Proteins through All-Atom Molecular Dynamics Simulations and Experiments", Int. J. Mol. Sci., 2021, 2211, 5931. Link
  • P. Bačová, D. G. Mintis, E. Gkolfi, and V. Harmandaris, "Mikto-arm stars as soft-patchy particles: from building blocks to mesoscopic structures", Polymers, 2021, 13, 7, 1114. Link
  • A. F. Behbahani and V. Harmandaris, "Gradient of Segmental Dynamics in Stereoregular Poly(methylmethacrylate) Melts Confined Between Graphene-based Sheets", Polymers, 2021, 13, 5, 830, Link
  • A. F. Behbahani, L. Schneider, A. Rissanou, A. Chazirakis, P. Bačová, P. K. Jana, W. Li, M. Doxastakis, P. Polińska, C. Burkhart, M. Müller, and V. A. Harmandaris, "Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-grained, and Slip-spring Simulations", Macromolecules, 2021, 54, 6, 2740-2762, Link.
  • A. J. Power, I. N. Remediakis and V. Harmandaris, "Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Metal Gold Nanoparticles", Polymers, 2021, 13, 4, 541, Link.
  • D. Stefanakis, V. Harmandaris, G. Kopidakis and I. Remediakis, "From Order to Disorder of Alkanethiol SAMs on Complex Au (211), (221) and (311) Surfaces: Impact of the Substrate", J. Phys. Chem. C, 2021, 125, 6, 3495-3508, Link
  • P. Bačová, E. Glynos, S. H. Anastasiadis and V. Harmandaris, "How Does the Number of Arms Affect the Properties of Mikto-Arm Stars in a Selective Oligomeric Matrix? Insights from Atomistic Simulations", ACS Omega, 2021, 6, 2, 1138-1148. Link



  •  P. Bačová, E. Gkolfi, L. G. D. Hawke and V. Harmandaris, "Dynamical heterogeneities in non-entangled polystyrene and poly(ethylene oxide) star melts", Phys. Fluids, 2020, 32, 127117. Link
  • C. Alexandrou, V. Harmandaris, A. Irakleous, G. Koutsou, N. Savva, "Modeling the Evolution of COVID-19", arXiv.org, e-Print Arch., Quant. Biol., 2020. Link.
  • W. Lei, C. Burkhart, P. Polińska, V. Harmandaris and M. Doxastakis, “Backmapping coarse-grained macromolecules: an efficient and versatile machine-learning approach”, J. Chem. Phys, 2020, 153, 4, 041101. Link.
  • G. Kritikos, A. N. Rissanou, V. Harmandaris and K. Karatasos, “Bound Layer Polymer Behavior on Graphene and Graphene Oxide Nanosheets”, Macromolecules, 2020, 53, 15, 6190-6203. Link.
  • A. N. Rissanou, G. Simatos, P. Siachouli, V. Harmandaris and A. Mitraki, “Self-Assembly of Alanine-Isoleucine and Isoleucine-Isoleucine Dipeptides through Atomistic Simulations and Experiments”, J. Phys. Chem. B, 2020, 124, 33, 7102-7114. Link.
  • A. F. Behbahani, A. Rissanou, G. Kritikos, M. Doxastakis, C. Burkhart, P. Polińska and V. A. Harmandaris, “Conformations and Dynamics of Polymer Chains in Cis and Trans Poly(butadiene)/Silica Nanocomposites through Atomistic Simulations: From the Un-entangled to the Entangled Regime”, Macromolecules, 2020, 53, 15, 6173-6189. Link.