Scientific Papers
- Investigating the Influence of the Spacer Length on Anion-Exchange Membrane Properties Using a Reactive Molecular Model
J. Phys. Chem. C, 129, 1, 343–352 (2025); https://doi.org/10.1021/acs.jpcc.4c07011
- Propagator-Biased Chain Generation: Accurately Reverse Mapping Microphase-Separated Block Copolymers
Macromolecules, 57, 22, 10669–10682 (2024); https://doi.org/10.1021/acs.macromol.4c01327
- Deciphering amino acid adsorption on PVC surface: insights from molecular dynamics and PMF calculations
New J. Chem., 48, 17822-17830 (2024); https://doi.org/10.1039/D4NJ02730B
- Autohesion Mechanisms at Interfaces Between Random Copolymer Melts: Mesoscopic Simulations with Realistic Coarse-Grained Models
ChemPhysChem, 25, e202400114 (2024) ; https://doi.org/10.1002/cphc.202400114
- Molecular and Energetic Descriptions of the Plasma Protein Adsorption onto the PVC Surface: Implications for Biocompatibility in Medical Devices
ACS Omega, 9, 36, 38054–38065 (2024); https://doi.org/10.1021/acsomega.4c05044
- Toward a Better Understanding of the Poly(glycerol sebacate)–Water Interface
Langmuir, 40, 22, 11599–11609 (2024); https://doi.org/10.1021/acs.langmuir.4c00797
- Probing Enzymatic PET Degradation: Molecular Dynamics Analysis of Cutinase Adsorption and Stability
J. Chem. Inf. Model., 64, 10, 4112–4120 (2024); https://doi.org/10.1021/acs.jcim.4c00079
- Development of anisotropic force fields for homopolymer melts at the mesoscale
J. Chem. Phys., 160, 064910 (2024); https://doi.org/10.1063/5.0187040
- Investigating percolation and clustering effects on aquivion and nafion membranes at the molecular scale
Int. J. Hydrogen Energy, 48, 85, 33283-33296 (2023); https://doi.org/10.1016/j.ijhydene.2023.05.086
- Energetic and Structural Characterizations of the PET–Water Interface as a Key Step in Understanding Its Depolymerization
J. Phys. Chem. B, 127, 15, 3543–3555 (2023); https://doi.org/10.1021/acs.jpcb.3c00600
- Consistent and Transferable Force Fields for Statistical Copolymer Systems at the Mesoscale
J. Chem. Theory Comput., 18, 11, 6940–6951 (2022); https://doi.org/10.1021/acs.jctc.2c00945
- Predicting Mechanical Constitutive Laws of Elastomers with Mesoscale Simulations
Macromolecules, 55, 5, 1487–1494 (2022); https://doi.org/10.1021/acs.macromol.1c02076
- Rheological properties of polymer chains at a copper oxide surface: Impact of the chain length, surface coverage, and grafted polymer shape
Phys. Rev. E 104, 024501 (2021); https://doi.org/10.1103/PhysRevE.104.024501
- Strain induced crystallisation of polymers at and above the crystallisation temperature by coarse-grained simulations
J. Chem. Phys. 154, 234902 (2021); https://doi.org/10.1063/5.0050562
- Assessing the derivation of time parameters from branched polymer coarse-grain model
J. Chem. Phys. 154, 124901 (2021); https://doi.org/10.1063/5.0039843
- Heterogeneity Effects in Highly Cross-Linked Polymer Networks
Polymers 2021, 13(5), 757 (2021); https://doi.org/10.3390/polym13050757
- Backbone oriented anisotropic coarse grains for efficient simulations of polymers
J. Chem. Phys. 153, 214901 (2020); https://doi.org/10.1063/5.0019945
- Grain Shape Dynamics for Molecular Simulations at the Mesoscale
Adv. Theory Simul. 3 9, 2513-0390 (2020); https://doi.org/10.1002/adts.202000124
- Development of a coarse-grain model for the description of the metal oxide-polymer interface from a bottom-up approach
J. Chem. Phys. 151, 064703 (2019); https://doi.org/10.1063/1.5115148