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Recent Publications

2024:

  1. Impact of Surface Hydrophilicity on the Ordering and Transport Properties of Bicontinuous Microemulsions, L. Heroux, D. Ojedeji, B. Barth, A. Imel, M. Doxastakis, T. Zawodzinski and M. Dadmun, Soft Matter
  2. Impact of Chain Orientation on the Melting of the α-Form of Isotactic Polypropylene, D. Ojedeji, M. Doxastakis, Macromolecules
  3. Multiscale Modeling of Vinyl-Addition Polynorbornenes: The Effect of Stereochemistry, N. Shahidi, J. A. Laub, K. D. Vogiatzis, M. Doxastakis, Polymers, 16, 16, 2243
  4. Quantitative Structure-Property Relations for Polyester Materials via Statistical Learning, S. McCoy, D. Ojedeji, B. Abolins, C. Brown, M. Doxastakis, and I. Sgouralis, Macrom. Theory Simul. , 2400008
  5. Local viscoelastic properties and shear stress propagation in bulk and confined polymer melts and low-molecular weight liquids, A. F. Behbahani, P. Bačová, P. Polińska, C. Burkhart, M. Doxastakis and V. Harmandaris, Phys. Rev. Research 6, 023161
Cover Polymers

2023:

  1. The effect of chemical constitution on polyisoprene dynamics, R. Ghanta, C. Burkhart, P. Polińska, V. Harmandaris, and M. Doxastakis, J. Chem. Phys. 159, 044902
  2. Role of counter-anion chemistry, free volume, and reaction byproducts in chemically amplified resists, C. M. Bottoms, G. E. Bauman, G. E. Stein, and M. Doxastakis, J. Micro/Nanopattern. Mater. Metrol. 22, 3, 034601

2022:

  1. Deep convolutional neural networks for generating atomistic configurations of multi-component macromolecules from coarse-grained models, E. Christofi, A. Chazirakis, C. Chrysostomou, M. A. Nikolaou, W. Li, M. Doxastakis, and V. A. Harmandaris, J. Chem. Phys. 157, 184903
  2. Accelerated Diffusion Following Deprotection in Chemically Amplified Resists, C. M. Bottoms, G. E. Stein, and M. Doxastakis, J. Phys. Chem. B. 126, 34, 6562-6574
  3. Polybutadiene Copolymers via Atomistic and Systematic Coarse-Grained Simulations, A. Rissanou, A. Chazirakis, P. Polińska, C. Burkhart, M. Doxastakis, and V. Harmandaris, Macromolecules 55, 1, 224–240

2021:

  1. Dynamics of Long Entangled Polyisoprene Melts via Multiscale Modeling, W. Li, P. K. Jana, A. F. Behbahani, G. Kritikos, L. Schneider, P. Polińska, C. Burkhart, V. A. Harmandaris, M. Müller, and M. Doxastakis, Macromolecules 54, 18, 8693-8713
  2. Coupling between Polymer Conformations and Dynamics Near Amorphous Silica Surfaces: A Direct Insight from Atomistic Simulations , P. Bačová, W. Li, A. F. Behbahani, C. Burkhart, P. Polińska, M. Doxastakis, and V. Harmandaris, Nanomaterials 11(8), 2075
  3. Tailoring Interfacial Properties in Polymer–Silica Nanocomposites via Surface Modification: An Atomistic Simulation Study, W. Li, P. Bačová, A. F. Behbahani, C. Burkhart, P. Polińska, V. Harmandaris, and M. Doxastakis, ACS Appl. Polym. Mater. 3, 5, 2576-2587
  4. Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-Grained, and Slip-Spring Simulations, 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, Macromolecules 54, 6, 2740–2762
  5. Ion Diffusion in Chemically Amplified Resists, C. M. Bottoms, T. Terlier, G. E. Stein, and M. Doxastakis, Macromolecules 54, 4, 1912-1925
  6. Interfacial Dynamics in Supported Ultrathin Polymer Films-From the Solid to the Free Interface, E. U. Mapesa, N. Shahidi, F. Kremer, M. Doxastakis, and J. Sangoro, J. Phys. Chem. Lett. 12, 1, 117-125

2020:

  1. Backmapping coarse-grained macromolecules: an efficient and versatile machine-learning approach, W. Li, C. Burkhart, P. Polińska, V. Harmandaris, and M. Doxastakis, J. Chem. Phys. 153, 041101
  2. Conformations and Dynamics of Polymer Chains in Cis and Trans Polybutadiene/Silica Nanocomposites through Atomistic Simulations: From the Unentangled to the Entangled Regime, A. F. Behbahani, A. Rissanou, G. Kritikos, M. Doxastakis, C. Burkhart, P. Polińska, and V. A. Harmandaris, Macromolecules 53, 15, 6173-6189
  3. Coarse-graining of polyisoprene melts using inverse Monte Carlo and local density potentials , N. Shahidi, A. Chazirakis, V. Harmandaris, and M. Doxastakis, J. Chem. Phys. 152, 124902