Di Pasquale, Nicodemo; Davidchack, Ruslan; Rovigatti, Lorenzo, CLEAVING: a LAMMPS package to compute surface free
energies, «JOURNAL OF OPEN SOURCE SOFTWARE», 2024, 9, Article number: 5886 , pp. 1 - 5 [Scientific article]Open Access
Di Pasquale N.; Hudson T.; Icardi M.; Rovigatti L.; Spinaci M., A systematic analysis of the memory term in coarse-grained models: The case of the Markovian approximation, «EUROPEAN JOURNAL OF APPLIED MATHEMATICS», 2023, 34, pp. 326 - 345 [Scientific article]Open Access
Di Pasquale N.; Finney A.R.; Elliott J.D.; Carbone P.; Salvalaglio M., Constant chemical potential-quantum mechanical-molecular dynamics simulations of the graphene-electrolyte double layer, «JOURNAL OF CHEMICAL PHYSICS ONLINE», 2023, 158, Article number: 134714 , pp. 134714 - 134714 [Scientific article]
Icardi M.; Di Pasquale N.; Crevacore E.; Marchisio D.; Babler M.U., Population Balance Models for Particulate Flows in Porous Media: Breakage and Shear-Induced Events, «TRANSPORT IN POROUS MEDIA», 2023, 146, pp. 197 - 222 [Scientific article]Open Access
Di Pasquale N.; Davidchack R.L., Cleaving Method for Molecular Crystals and Its Application to Calculation of the Surface Free Energy of Crystalline β-d-Mannitol at Room Temperature, «THE JOURNAL OF PHYSICAL CHEMISTRY. A.», 2022, 126, pp. 2134 - 2141 [Scientific article]
Di Pasquale, Nicodemo; Elliott, Joshua D.; Hadjidoukas, Panagiotis; Carbone, Paola, Dynamically Polarizable Force Fields for Surface Simulations via Multi-output Classification Neural Networks, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2021, 17, pp. 4477 - 4485 [Scientific article]
Municchi F.; Di Pasquale N.; Dentz M.; Icardi M., Heterogeneous Multi-Rate mass transfer models in OPENFOAM®, «COMPUTER PHYSICS COMMUNICATIONS», 2021, 261, Article number: 107763 , pp. 107763 - 107763 [Scientific article]
Gowers R.J.; Carbone P.; Di Pasquale N., A different approach to dual-scale models, «JOURNAL OF COMPUTATIONAL PHYSICS», 2020, 413, Article number: 109465 , pp. 109465 - 109465 [Scientific article]
Greiciunas E.; Municchi F.; Di Pasquale N.; Icardi M., Numerical simulation of crust freezing in processed meat: A fully coupled solid–fluid approach, «NUMERICAL HEAT TRANSFER PART A-APPLICATIONS», 2020, 78, pp. 378 - 391 [Scientific article]
Di Pasquale N.; Davidchack R.L., Shuttleworth equation: A molecular simulations perspective, «JOURNAL OF CHEMICAL PHYSICS ONLINE», 2020, 153, Article number: 0028219 , pp. 154705 - 154705 [Scientific article]
Di Pasquale N.; Hudson T.; Icardi M., Systematic derivation of hybrid coarse-grained models, «PHYSICAL REVIEW. E», 2019, 99, Article number: 013303 , pp. 013303 - 013303 [Scientific article]
Yan R.; Sun W.Z.; Ma S.D.; Davidchack R.L.; Di Pasquale N.; Zhai Q.J.; Jing T.; Dong H.B., Structural and mechanical properties of homogeneous solid-liquid interface of Al modelled with COMB3 potential, «COMPUTATIONAL MATERIALS SCIENCE», 2018, 155, pp. 136 - 143 [Scientific article]
Di Pasquale N.; Davie S.J.; Popelier P.L.A., The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions, «THE JOURNAL OF CHEMICAL PHYSICS», 2018, 148, pp. 241724 - 241724 [Scientific article]
Lavino A.D.; Di Pasquale N.; Carbone P.; Marchisio D.L., A novel multiscale model for the simulation of polymer flash nano-precipitation, «CHEMICAL ENGINEERING SCIENCE», 2017, 171, pp. 485 - 494 [Scientific article]
Zielinski F.; Maxwell P.I.; Fletcher T.L.; Davie S.J.; Di Pasquale N.; Cardamone S.; Mills M.J.L.; Popelier P.L.A., Geometry Optimization with Machine Trained Topological Atoms, «SCIENTIFIC REPORTS», 2017, 7, Article number: 12817 , pp. 12817 - 12817 [Scientific article]
