Constant chemical potential-quantum mechanical-molecular dynamics simulations of the graphene-electrolyte double layer
Di Pasquale, Nicodemo, Finney, Aaron R, Elliott, Joshua D, Carbone, Paola, Salvalaglio, Matteo
Published in The Journal of chemical physics (07.04.2023)
Published in The Journal of chemical physics (07.04.2023)
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Journal Article
Mixing atoms and coarse-grained beads in modelling polymer melts
di Pasquale, Nicodemo, Marchisio, Daniele, Carbone, Paola
Published in The Journal of chemical physics (28.10.2012)
Published in The Journal of chemical physics (28.10.2012)
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Journal Article
Kriging atomic properties with a variable number of inputs
Davie, Stuart J., Di Pasquale, Nicodemo, Popelier, Paul L. A.
Published in The Journal of chemical physics (14.09.2016)
Published in The Journal of chemical physics (14.09.2016)
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Journal Article
Geometry Optimization with Machine Trained Topological Atoms
Zielinski, François, Maxwell, Peter I., Fletcher, Timothy L., Davie, Stuart J., Di Pasquale, Nicodemo, Cardamone, Salvatore, Mills, Matthew J. L., Popelier, Paul L. A.
Published in Scientific reports (09.10.2017)
Published in Scientific reports (09.10.2017)
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Journal Article
Constant Chemical Potential-Quantum Mechanical-Molecular Dynamics simulations of the Graphene-electrolyte double layer
Nicodemo Di Pasquale, Finney, Aaron R, Elliott, Joshua, Carbone, Paola, Salvalaglio, Matteo
Published in arXiv.org (09.12.2022)
Published in arXiv.org (09.12.2022)
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Journal Article
Heterogeneous Multi-Rate mass transfer models in OpenFOAM
Municchi, Federico, Di Pasquale, Nicodemo, Dentz, Marco, Icardi, Matteo
Published in Computer physics communications (01.04.2021)
Published in Computer physics communications (01.04.2021)
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Journal Article
Cleaving Method for Molecular Crystals and Its Application to Calculation of the Surface Free Energy of Crystalline β‑d‑Mannitol at Room Temperature
Di Pasquale, Nicodemo, Davidchack, Ruslan L
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.04.2022)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (07.04.2022)
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Journal Article
Heterogeneous Multi-Rate mass transfer models in OpenFOAM
Municchi, Federico, Nicodemo di Pasquale, Dentz, Marco, Icardi, Matteo
Published in arXiv.org (06.12.2020)
Published in arXiv.org (06.12.2020)
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Paper
Journal Article
CLEAVING: a LAMMPS package to compute surface free energies
Di Pasquale, Nicodemo, Davidchack, Ruslan, Rovigatti, Lorenzo
Published in Journal of open source software (07.02.2024)
Published in Journal of open source software (07.02.2024)
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Journal Article
A different approach to dual-scale models
Gowers, Richard J., Carbone, Paola, Di Pasquale, Nicodemo
Published in Journal of computational physics (15.07.2020)
Published in Journal of computational physics (15.07.2020)
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Journal Article
A novel multiscale model for the simulation of polymer flash nano-precipitation
Lavino, Alessio D., Di Pasquale, Nicodemo, Carbone, Paola, Marchisio, Daniele L.
Published in Chemical engineering science (02.11.2017)
Published in Chemical engineering science (02.11.2017)
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Journal Article
Solvent Structuring and Its Effect on the Polymer Structure and Processability: The Case of Water–Acetone Poly-ε-caprolactone Mixtures
Di Pasquale, Nicodemo, Marchisio, Daniele Luca, Barresi, Antonello Alessandro, Carbone, Paola
Published in The journal of physical chemistry. B (20.11.2014)
Published in The journal of physical chemistry. B (20.11.2014)
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Journal Article
The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions
Di Pasquale, Nicodemo, Davie, Stuart J, Popelier, Paul L A
Published in The Journal of chemical physics (28.06.2018)
Published in The Journal of chemical physics (28.06.2018)
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Journal Article