• N. Patsalidis, G. Papamokos, G. Floudas, V. Harmandaris, "Temperature dependence of the dynamics and interfacial width in nanoconfined polymers via atomistic simulations", J. Chem. Phys., 160, 104904. Link



  • N. Patsalidis, G. Papamokos, G. Floudas, and V. Harmandaris, "Structure and Dynamics of a Polybutadiene Melt Confined between Alumina Substrates", Macromolecules, 56, 6552. Link
  • M. Arnittali, A. N. Rissanou, A. Kefala, M. Kokkinidis, and V. Harmandaris, "Structure of amino acid sequence-reversed wtRop protein: insights from atomistic molecular dynamics simulations", J Biomol Struct Dyn., 1. Link.  
  • P. Divanach, E. Fanouraki, A. Mitraki, V. Harmandaris, and A. N. Rissanou, "Investigating the complexation propensity of self-assembling dipeptides with the anticancer peptide-drug Bortezomib: a computational study", Soft Matter, 19, 8684. Link.
  • G. Baxevani, V. Harmandaris, E. Kalligiannaki, I. Tsantili, "Bottom-Up Transient Time Models in Coarse-Graining Molecular Systems", Multiscale Modeling & Simulation, 21. Link
  • A. Demou, N. Savva, "AI-assisted modeling of capillary-driven droplet dynamics", Data-Centric Engineering, 4. Link
  • H. Reda, A. Chazirakis, A. F. Behbahani, N. Savva, and V. Harmandaris, "Revealing the Role of Chain Conformations on the Origin of the Mechanical Reinforcement in Glassy Polymer Nanocomposites", Nano Letters, 24, 148. Link
  • Malak Barakat,Hilal Reda,Anthony Chazirakis,Vagelis Harmandaris, "Investigating the Mechanical Performance of Graphene Reinforced Polymer Nanocomposites via Atomistic and Continuum Simulation Approaches", Polymer, 286, 126379. Link.  
  • A. Theodorou, V. Raptis, C. I. M. Baltzaki, T. Manios, V. Harmandaris and K. Velonia, "Synthesis and Modeling of Poly(L-lactic acid) via Polycondensation of L-Lactic Acid", Polymers, 15, 4569. Link
  • R. Ghanta, C. Burkhart, P. Polińska, V. Harmandaris, M. Doxastakis, "The effect of chemical constitution on polyisoprene dynamics", J. Chem. Phys. 159, 044902. Link.
  • I. Tanis, A. J. Power, A. Chazirakis, and V. A. Harmandaris, "Heterogeneous Glass Transition Behavior of Poly(Ethylene oxide)/Silica Nanocomposites via Atomistic MD Simulations", 56, 14, 5482. Link.  
  • A. F. Behbahani, V. Harmandaris, "Relaxation Dynamics of a Liquid in the Vicinity of an Attractive Surface: The Process of Escaping from the Surface", arXiv. Link.  
  • P. Divanach, E. Fanouraki, A. Mitraki, V. Harmandaris, A. N. Rissanou, Self-Assembly of Phenylalanine-Leucine, Leucine-Phenylalanine, and Cyclo(-leucine-phenylalanine) Dipeptides through Simulations and Experiments, J. Phys. Chem. B, 127, 19, 4208. Link
  • H. Reda, A. Chazirakis, A. F. Behbahani, N. Savva, V. Harmandaris, “A methodology for determining the local mechanical properties of model atomistic glassy polymeric nanostructured materials”, MethodsX, 9, 101931. Link
  • G. Baxevani, V. Harmandaris, E. Kalligiannaki, I. Tsantili, "Bottom-up transient time models in coarse-graining molecular systems", arXiv. Link
  • P. Bačová, E. Gkolfi, V. Harmandaris, "Soft Character of Star-Like Polymer Melts: From Linear-Like Chains to Impenetrable Nanoparticles", ACS Nanolett. Link
  • M. D. Mohammadi, N. Patsalidis, S. Bhowmick, V. A. Harmandaris and G. Biskos, "Adsorption of air pollutants onto silver and gold atomic clusters: DFT and PNO-LCCSD-F12 calculations", RSC Adv., 13, 18014. Link.



  • M. Crialesi-Esposito, N. Scapina, A. D. Demou, M. E. Rosti, P. Costa, F. Spiga, L. Brand, “FluTAS: A GPU-accelerated finite difference code for multiphase flows”, Computer Physics Communications, 284, 108602. Link.
  • E. Christofi, A. Chazirakis, C. Chrysostomou, M. A. Nicolaou, W. Li, M. Doxastakis, V. A. Harmandaris, "Deep convolutional neural networks for generating atomistic configurations of multi-component macromolecules from coarse-grained models", J. Chem. Phys., 157, 184903. Link
  • H. Reda, A. Chazirakis, N. Savva, J.-F. Ganghoffer, and V. Harmandaris, "Gradient of mechanical properties in polymer nanocomposites: From atomistic scale to the strain gradient effective continuum", Int. J. Solids Struct., 256, 111977. Link
  • H. Reda, A. Chazirakis, A. J. Power, and V. Harmandaris, "Mechanical Behavior of Polymer Nanocomposites via Atomistic Simulations: Conformational Heterogeneity and the Role of Strain Rate", J. Phys. Chem. B, 126, 38, 7429. Link.  
  • A. J. Power, H. Papananou, A. N. Rissanou, M. Labardi, K. Chrissopoulou, V. Harmandaris, and Spiros H. Anastasiadis, "Dynamics of Polymer Chains in Poly(ethylene oxide) / Silica Nanocomposites via a Combined Computational and Experimental Approach", J. Phys. Chem. C, 126, 39, 7745. Link
  • N. Patsalidis , G. Papamokos, G. Floudas, and Vagelis Harmandaris, "Understanding the Interaction between Polybutadiene and Alumina via DFT Calculations and Machine-learned Atomistic Simulations", J. Phys. Chem. C, 2022, 126,39, 16792. Link.
  • H. Reda, A. Chazirakis, A. F. Behbahani, N. Savva, and V. Harmandaris, "Mechanical properties of glassy polymer nanocomposites via atomistic and continuum models: The role of interphases", Computer Methods in Applied Mechanics and Engineering, 2022, 395, 114905. Link.
  • 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.
  • E. Gkolfi, P. Bačová, V. Harmandaris, "Size and Shape Characteristics of Polystyrene and Poly(ethylene oxide) Star Polymer Melts Studied By Atomistic Simulations", 2020, 30, 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.