Publications (35) PETRA BACOVA publications

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2025

  1. A generic grid-based algorithm for computing the free volume in model macromolecules of complex architecture: Star polymers of different chemistry

    Computational Materials Science, Vol. 253

2024

  1. Local viscoelastic properties and shear stress propagation in bulk and confined polymer melts and low-molecular weight liquids

    Physical Review Research, Vol. 6, Núm. 2

  2. Physics-Informed Deep Learning Approach for Reintroducing Atomic Detail in Coarse-Grained Configurations of Multiple Poly(lactic acid) Stereoisomers

    Journal of Chemical Information and Modeling, Vol. 64, Núm. 6, pp. 1853-1867

2023

  1. Soft Character of Star-Like Polymer Melts: From Linear-Like Chains to Impenetrable Nanoparticles

    Nano Letters, Vol. 23, Núm. 4, pp. 1608-1614

2022

  1. Wall-Spring Thermostat: A Novel Approach for Controlling the Dynamics of Soft Coarse-Grained Polymer Fluids at Surfaces

    Macromolecules, Vol. 55, Núm. 13, pp. 5550-5566

2021

  1. Coupling between polymer conformations and dynamics near amorphous silica surfaces: A direct insight from atomistic simulations

    Nanomaterials, Vol. 11, Núm. 8

  2. Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-Grained, and Slip-Spring Simulations

    Macromolecules, Vol. 54, Núm. 6, pp. 2740-2762

  3. How Does the Number of Arms Affect the Properties of Mikto-Arm Stars in a Selective Oligomeric Matrix? Insights from Atomistic Simulations

    ACS Omega, Vol. 6, Núm. 2, pp. 1138-1148

  4. Mikto-arm stars as soft-patchy particles: From building blocks to mesoscopic structures

    Polymers, Vol. 13, Núm. 7

  5. Size and Shape Characteristics of Polystyrene and Poly(ethylene oxide) Star Polymer Melts Studied By Atomistic Simulations

    Macromolecular Theory and Simulations, Vol. 30, Núm. 1

  6. Tailoring Interfacial Properties in Polymer-Silica Nanocomposites via Surface Modification: An Atomistic Simulation Study

    ACS Applied Polymer Materials, Vol. 3, Núm. 5, pp. 2576-2587

2020

  1. Dynamical heterogeneities in non-entangled polystyrene and poly(ethylene oxide) star melts

    Physics of Fluids, Vol. 32, Núm. 12

  2. Properties of nanographene in polymer nanocomposites through all-atom simulations: Shape fluctuations and rippling

    Computational Materials Science, Vol. 172

  3. Spatio-temporal heterogeneities in nanosegregated single-molecule polymeric nanoparticles

    Soft Matter, Vol. 16, Núm. 19, pp. 4584-4590

2019

  1. Investigation of the properties of nanographene in polymer nanocomposites through molecular simulations: dynamics and anisotropic Brownian motion

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 43, pp. 23843-23854

  2. Nanostructuring Single-Molecule Polymeric Nanoparticles via Macromolecular Architecture

    ACS Nano, Vol. 13, Núm. 2, pp. 2439-2449

2018

  1. Atomistic Molecular Dynamics Simulations of Polymer/Graphene Nanostructured Systems

    Materials Today: Proceedings

  2. Effect of chain stiffness on the structure of single-chain polymer nanoparticles

    Journal of Physics Condensed Matter, Vol. 30, Núm. 3

  3. Effect of macromolecular architecture on the self-assembly behavior of copolymers in a selective polymer host

    Soft Matter, Vol. 14, Núm. 47, pp. 9562-9570

  4. Hierarchical Multi-Scale Computational Methodologies for the Study of Complex Molecular Systems

    TWELFTH INTERNATIONAL CONFERENCE ON ADVANCED ENGINEERING COMPUTING AND APPLICATIONS IN SCIENCES (ADVCOMP 2018)