DI PASQUALE, NICODEMO
DI PASQUALE, NICODEMO
DIPARTIMENTO DI CHIMICA INDUSTRIALE "TOSO MONTANARI"
Docenti di ruolo di IIa fascia
CLEAVING: a LAMMPS package to compute surface free energies
2024 Di Pasquale, Nicodemo; Davidchack, Ruslan; Rovigatti, Lorenzo
A systematic analysis of the memory term in coarse-grained models: The case of the Markovian approximation
2023 Di Pasquale N.; Hudson T.; Icardi M.; Rovigatti L.; Spinaci M.
Constant chemical potential-quantum mechanical-molecular dynamics simulations of the graphene-electrolyte double layer
2023 Di Pasquale N.; Finney A.R.; Elliott J.D.; Carbone P.; Salvalaglio M.
Population Balance Models for Particulate Flows in Porous Media: Breakage and Shear-Induced Events
2023 Icardi M.; Di Pasquale N.; Crevacore E.; Marchisio D.; Babler M.U.
Cleaving Method for Molecular Crystals and Its Application to Calculation of the Surface Free Energy of Crystalline β-d-Mannitol at Room Temperature
2022 Di Pasquale N.; Davidchack R.L.
Dynamically Polarizable Force Fields for Surface Simulations via Multi-output Classification Neural Networks
2021 Di Pasquale, Nicodemo; Elliott, Joshua D.; Hadjidoukas, Panagiotis; Carbone, Paola
Heterogeneous Multi-Rate mass transfer models in OPENFOAM®
2021 Municchi F.; Di Pasquale N.; Dentz M.; Icardi M.
A different approach to dual-scale models
2020 Gowers R.J.; Carbone P.; Di Pasquale N.
Numerical simulation of crust freezing in processed meat: A fully coupled solid–fluid approach
2020 Greiciunas E.; Municchi F.; Di Pasquale N.; Icardi M.
Shuttleworth equation: A molecular simulations perspective
2020 Di Pasquale N.; Davidchack R.L.
Systematic derivation of hybrid coarse-grained models
2019 Di Pasquale N.; Hudson T.; Icardi M.
Structural and mechanical properties of homogeneous solid-liquid interface of Al modelled with COMB3 potential
2018 Yan R.; Sun W.Z.; Ma S.D.; Davidchack R.L.; Di Pasquale N.; Zhai Q.J.; Jing T.; Dong H.B.
The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions
2018 Di Pasquale N.; Davie S.J.; Popelier P.L.A.
A novel multiscale model for the simulation of polymer flash nano-precipitation
2017 Lavino A.D.; Di Pasquale N.; Carbone P.; Marchisio D.L.
Geometry Optimization with Machine Trained Topological Atoms
2017 Zielinski F.; Maxwell P.I.; Fletcher T.L.; Davie S.J.; Di Pasquale N.; Cardamone S.; Mills M.J.L.; Popelier P.L.A.
Local and global dynamics of multi-resolved polymer chains: Effects of the interactions atoms-beads on the dynamic of the chains
2017 Di Pasquale N.; Carbone P.
FEREBUS: Highly parallelized engine for kriging training
2016 Di Pasquale N.; Bane M.; Davie S.J.; Popelier P.L.A.
Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer
2016 Davie S.J.; Di Pasquale N.; Popelier P.L.A.
Kriging atomic properties with a variable number of inputs
2016 Davie S.J.; Di Pasquale N.; Popelier P.L.A.
Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging
2016 Di Pasquale N.; Davie S.J.; Popelier P.L.A.