A multiple time step scheme for multiresolved models of Macromolecules. - Nicodemo Di Pasquale; Richard J. Gowers; Paola Carbone (J. Comput. Chem., 2014)

Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer. - Stuart J. Davie; Nicodemo Di Pasquale; Paul L. A. Popelier (J. Comput. Chem., 2016)

FEREBUS: Highly parallelized engine for kriging training. - Nicodemo Di Pasquale; Michael Bane; Stuart J. Davie; Paul L. A. Popelier (J. Comput. Chem., 2016)

A different approach to dual-scale models. - Richard J. Gowers; Paola Carbone; Nicodemo Di Pasquale (J. Comput. Phys., 2020)

Heterogeneous Multi-Rate mass transfer models in OpenFOAM®. - Federico Municchi; Nicodemo Di Pasquale; Marco Dentz; Matteo Icardi (Comput. Phys. Commun., 2021)

Mathematical modelling and numerical simulation of reverse-osmosis desalination. - Nicodemo Di Pasquale; Mayo Akele; Federico Municchi; John King; Matteo Icardi (CoRR, 2023)

CLEAVING: a LAMMPS package to compute surface free energies. - Nicodemo Di Pasquale; Ruslan L. Davidchack; Lorenzo Rovigatti (J. Open Source Softw., 2024)

Mold: a LAMMPS package to compute interfacial free energies and nucleation rates. - Andres R. Tejedor; Ignacio Sanchez-Burgos; Eduardo Sanz; Carlos Vega; Felipe J. Blas; Ruslan L. Davidchack; Nicodemo Di Pasquale; Jorge Ramirez; Jorge R. Espinosa (J. Open Source Softw., 2024)