1. C. Baig,  V.G. Mavrantzas, H.C. Öttinger, “On Maxwell’s Relations of Thermodynamics for Polymeric Liquids away from Equilibrium”, Macromolecules 2011, 44, 640–646.
  2. P. S. Stephanou, C. Baig, V.G. Mavrantzas, “Projection of atomistic simulation data for the dynamics of entangled polymers onto the tube theory: Calculation of the segment survival probability function and comparison with modern tube models”, Soft Matter 2011, 7, 380-395.
  3. P. S. Stephanou, C. Baig, V.G. Mavrantzas, “Toward an improved description of constraint release and contour length fluctuations in tube models for entangled polymer melts from detailed atomistic molecular dynamics simulation data”, Macromol. Theory & Simul., 2011, 20, 752-768.
  4. A. R. Brás, R. Pasquino, T. Koukoulas, G. Tsolou, O. Holderer, A. Radulescu, J. Allgaier, V.G. Mavrantzas, W. Pyckhout-Hintzen, A. Wischnewski, D. Vlassopoulos, D. Richter, “Structure and Dynamics of Polymer Rings by Neutron Scattering: Breakdown of the Rouse Model”, Soft Matter 2011, 7, 11169-11176.
  5. J. Qin, S.T. Milner, P.S. Stephanou, V.G. Mavrantzas, “Effects of tube persistence length on dynamics of mildly entangled polymers, J. Rheology 2012, 56, 707-724.
  6. O. Alexiadis, V.G. Mavrantzas, “All-atom molecular dynamics simulation of temperature effects on the structural, thermodynamic and packing properties of the pure amorphous and pure crystalline phases of regioregular P3HT”, Macromolecules 2013, 46, 2450-2467.
  7. P. S. Stephanou, V.G. Mavrantzas, “Quantitative predictions of the linear viscoelastic properties of entangled polyethylene and polybutadiene melts via modified versions of modern tube models on the basis of atomistic simulation data”, J. Non-Newt. Fluid Mech. 2013, 200, 111-130.
  8. A. Anastasiou, E.K. Karahaliou, O. Alexiadis, G. Mavrantzas, “Detailed atomistic simulation of the nano-sorption and nano-diffusivity of water, tyrosol, vanillic acid and p-coumaric acid in single wall carbon nanotubes”, J. Chem. Phys. 2013, 139, 164711.
  9. D. G. Tsalikis, C. Baig, V.G. Mavrantzas, E. Amanatides, D. Mataras, “A hybrid kinetic Monte Carlo method for simulating silicon films grown by plasma-enhanced chemical vapor deposition”, J. Chem. Phys. 2013, 139, 204706.
  10. D. G. Tsalikis, T. Koukoulas, V.G. Mavrantzas, “Dynamic, conformational and topological properties of ring-linear poly(ethylene oxide) blends from molecular dynamics simulations”, React. & Funct. Polym. 2014, 80, 61-70.
  11. P. S. Stephanou, V.G. Mavrantzas, “Accurate prediction of the linear viscoelastic properties of highly entangled mono and bidisperse polymer melts”, J. Chem. Phys. 2014, 140, 214903.
  12. S. Tsouka, Y. Dimakopoulos, G. Mavrantzas, J. Tsamopoulos, “Stress gradient induced migration of polymers in corrugated channels”, J. Rheol. 2014, 58, 911-947.
  13. P. S. Stephanou, V.G. Mavrantzas, G.C. Georgiou, “Continuum model for the phase behavior, microstructure and rheology of unentangled polymer nanocomposite melts”, Macromolecules 2014, 47, 4493−4513.
  14. D. G. Tsalikis, V.G. Mavrantzas, “Threading of ring poly(ethylene oxide) molecules by linear chains in the melt”, ACS Macro Lett. 2014, 3, 763−766.
  15. E. N. Skountzos, A. Anastassiou, V.G. Mavrantzas, D.N. Theodorou, “Determination of the mechanical properties of a poly(methyl methacrylate) nanocomposite with functionalized graphene sheets through detailed atomistic simulations”, Macromolecules 2014, 47, 8072–8088.
  16. F. D. Tsourtou, O. Alexiadis, V.G. Mavrantzas, V. Kolonias, E. Housos, “Atomistic Monte Carlo and Molecular Dynamics simulation of the bulk phase self-assembly of semifluorinated alkanes”, Danckwerts Special Issue, Chemical Engineering Science 2015, 121, 32-50.
  17. P. Mermigkis, D.G. Tsalikis, V.G. Mavrantzas, “Determination of water effective diffusivity in a poly (methyl methacrylate) membrane containing carbon nanotubes using kinetic Monte Carlo simulations”, J. Chem. Phys. 2015, 143, 164903.
  18. A. Anastassiou, V.G. Mavrantzas, “Molecular Structure and work of adhesion of poly(n-butyl acrylate) and poly(n-butyl acrylate-co-acrylic acid) on α-quartz, α-ferric oxide, and α-ferrite from detailed molecular dynamics Simulations”, Macromolecules 2015, 48, 8262−8284.
  19. K. D. Papadimitriou, E.N. Skountzos, S.S. Gkermpoura, I. Polyzos, V.G. Mavrantzas, C. Galiotis, C. Tsitsilianis, “Molecular modelling combined with advanced chemistry for the rational design of efficient graphene dispersing agents”, ACS Macro Lett. 2016, 5, 24−29.
  20. P. S. Stephanou, I.Ch. Tsimouri, V.G. Mavrantzas, “Flow-induced orientation and stretching of entangled polymers in the framework of non-equilibrium thermodynamics”, Macromolecules 2016, 49, 3161−3173.
  21. D. G. Tsalikis, V.G. Mavrantzas, D. Vlassopoulos, “Analysis of slow modes in ring polymers: Threading of rings controls long-time relaxation”, ACS Macro Lett. 2016, 5, 755−760.
  22. G. D. Papadopoulos, D.G. Tsalikis, V.G. Mavrantzas, “Microscopic dynamics and topology of polymer rings immersed in a host matrix of longer linear polymers: Results from a detailed molecular dynamics simulation study and comparison with experimental data”, Polymers (Special Issue on Semiflexible Polymers) 2016, 8, 283.
  23. P. V. Alatas, D.G. Tsalikis, V.G. Mavrantzas, “Detailed molecular dynamics simulation of the structure and self-diffusion of linear and cyclic n-alkanes in melt and blends”, Macromolecular Theory & Simulations (Special 25th Anniversary Issue), 2016, in press.
  24. D. G. Tsalikis, T. Koukoulas, V.G. Mavrantzas, R. Pasquino, D. Vlassopoulos, W. Pyckhout-Hintzen, A. Wischnewski, M. Monkenbusch, D. Richter, “Microscopic structure, conformational properties and equilibrium dynamics of ring and linear polyethylene oxide (PEO) melts from detailed atomistic molecular dynamics simulations: Dependence on chain length and direct comparison with experimental data”, Macromolecules 2016, submitted.
  25. K. S. Karadima, V.G. Mavrantzas, S.N. Pandis, “Molecular dynamics simulation of local concentration and structure in organic aerosol nanoparticles under atmospheric conditions”, Physical Chemistry Chemical Physics, 2016, in preparation.