Publicacions (33) Publicacions de PETRA BACOVA

2024

  1. 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

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)

  5. Modelling of novel polymer materials through atomistic molecular dynamics simulations

    Procedia Computer Science

  6. The Role of the Functionality in the Branch Point Motion in Symmetric Star Polymers: A Combined Study by Simulations and Neutron Spin Echo Spectroscopy

    Macromolecules, Vol. 51, Núm. 1, pp. 242-253