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Nanoscale, 2020, 12, 13491
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Effective interactions between grafted nanoparticles in polymer melts: challenging full-scale simulations, effect of entanglements and morphology of clusters

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Soft Matter, 2025, 21, 7996
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Temperature dependence of the interfacial bonding characteristics of silica/styrene butadiene rubber composites: a molecular dynamics simulation study

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Mining structure–property relationships in polymer nanocomposites using data driven finite element analysis and multi-task convolutional neural networks

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Simulation of self-heating process on the nanoscale: a multiscale approach for molecular models of nanocomposite materials

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Nanoscale Adv., 2020, 2, 3164
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Deep learning potential of mean force between polymer grafted nanoparticles

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Inside the brush: partition by molecular weight in grafting to reactions from melt

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Hamiltonian and alias-free hybrid particle–field molecular dynamics

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The Journal of Chemical Physics, 2020, 153
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Generation of well relaxed all atom models of stereoregular polymers: a validation of hybrid particle-field molecular dynamics for polypropylene melts of different tacticities

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Soft Materials, 2020, 18, 228
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Absorption of Polypropylene in Dipalmitoylphosphatidylcholine Membranes: The Role of Molecular Weight and Initial Configuration of Polymer Chains

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J. Phys. Chem. B, 2024, 128, 9905
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Combination of Hybrid Particle-Field Molecular Dynamics and Slip-Springs for the Efficient Simulation of Coarse-Grained Polymer Models: Static and Dynamic Properties of Polystyrene Melts

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Multiscale molecular simulations of grafted materials

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Polymer, 2025, 325, 128269
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Extensive CGMD Simulations of Atactic PS Providing Pseudo Experimental Data to Calibrate Nonlinear Inelastic Continuum Mechanical Constitutive Laws

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Characterization of the material behavior and identification of effective elastic moduli based on molecular dynamics simulations of coarse-grained silica

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Improving Mechanical Strength of Polystyrene Membranes by Using Graphite Flakes as Nanofiller

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Addressing Nanocomposite Systems via 3D-SCFT: Assessment of Smearing Approximation and Irregular Grafting Distributions

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On the equivalence of the hybrid particle–field and Gaussian core models

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The Journal of Chemical Physics, 2023, 158
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Effect of Bidispersity on Polymer-Bound Layers of Carbon Black Primary Particles: Combining Large-Scale Simulations and Experiments

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Knotting behaviour of polymer chains in the melt state for soft-core models with and without slip-springs

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Potential of Mean Force between Bare or Grafted Silica/Polystyrene Surfaces from Self-Consistent Field Theory

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Efficient Hybrid Particle-Field Coarse-Grained Model of Polymer Filler Interactions: Multiscale Hierarchical Structure of Carbon Black Particles in Contact with Polyethylene

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Evidence of Mechanochemical Control in “Grafting to” Reactions of Hydroxy-Terminated Statistical Copolymers

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Macromolecules, 2021, 54, 499
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A density functional theory and simulation study of stripe phases in symmetric colloidal mixtures

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The Journal of Chemical Physics, 2023, 159
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Influence of Polymer Bidispersity on the Effective Particle–Particle Interactions in Polymer Nanocomposites

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Macromolecules, 2019, 52, 8826
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Tailoring Nanoparticle Orientation in Polymer Matrices via Nonuniform Grafting: Implications for Nanoparticle Dispersions and Self-Assembled Nanocomposite Morphologies

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GPU Accelerated Hybrid Particle‐Field Molecular Dynamics: Multi‐Node/Multi‐GPU Implementation and Large‐Scale Benchmarks of the OCCAM Code

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Superlattices of Nanocrystals with Polystyrene Ligands: From the Colloidal to Polymer Limit

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Partition by molecular weight of polymer brushes: A combined reactive grand canonical Monte Carlo and self-consistent field investigation of grafting to processes

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Self-consistent field theory study of polymer-mediated colloidal interactions in solution: Depletion effects and induced forces

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The Journal of Chemical Physics, 2021, 155
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Molecular Models of Nanoplastics from Semi-Crystalline Polyethylene

Enzo Venezia, Andrea Correa, Rosario Esposito, Gianmarco Munaò, Antonio De Nicola and Giuseppe Milano

Macromolecules, 2025, 58, 3119
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Effect of the shear field on the conductive percolated network formation in a nanoparticle filled polymer nanocomposites

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Soft Materials, 2020, 18, 128
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Assembly of Polymer-Grafted Nanoparticles in Polymer Matrices

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ACS Nano, 2020, 14, 13491
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Automated determination of hybrid particle-field parameters by machine learning

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Hybrid particle-field molecular dynamics under constant pressure

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The Journal of Chemical Physics, 2020, 152
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Implicit Chain Particle Model for Polymer-Grafted Nanoparticles

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Macromolecules, 2023, 56, 3259
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Temperature Transferable and Thermodynamically Consistent Coarse-Grained Model for Binary Polymer Systems

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Macromolecules, 2023, 56, 3739
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Effect of Trapped Solvent on the Interface between PS-b-PMMA Thin Films and P(S-r-MMA) Brush Layers

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ACS Appl. Mater. Interfaces, 2020, 12, 7777
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All-Atom Model of Atactic 2-Vinyl Pyridine Polymer: Structural Properties Investigation by Molecular Dynamics Simulations

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J. Electrochem. Soc., 2019, 166, B3309
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Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents?

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J. Phys. Chem. B, 2020, 124, 6448
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RETRACTED: Effects of Graphite Flakes on the Material and Mechanical Properties of Polystyrene Membranes

Asad A. Naqvi, Zahoor Awan, Asif Ahmed Shaikh and Mohammad Younas

Journal of Testing and Evaluation, 2023, 51, 2986
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A viscoelastic-viscoplastic constitutive model for glassy polymers informed by molecular dynamics simulations

Wuyang Zhao, Maximilian Ries, Paul Steinmann and Sebastian Pfaller

International Journal of Solids and Structures, 2021, 226-227, 111071
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