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Physical Review. E|February 21, 2019
Systematic derivation of hybrid coarse-grained modelsNicodemo Di Pasquale, Thomas Hudson, Matteo IcardiThe Journal of Physical Chemistry. A|March 24, 2022
Cleaving Method for Molecular Crystals and Its Application to Calculation of the Surface Free Energy of Crystalline β-d-Mannitol at Room TemperatureNicodemo Di Pasquale, Ruslan L DavidchackThe Journal of Chemical Physics|October 23, 2020
Shuttleworth equation: A molecular simulations perspectiveNicodemo Di Pasquale, Ruslan L DavidchackThe Journal of Chemical Physics|November 7, 2012
Mixing atoms and coarse-grained beads in modelling polymer meltsNicodemo di Pasquale, Daniele Marchisio, Paola CarboneThe Journal of Chemical Physics|February 6, 2025
Applicability of the thermodynamic and mechanical route to Young's equation for rigid and flexible solids: A molecular dynamics simulations study of a Lennard-Jones system modelFulu Zhou, Nicodemo Di Pasquale, Paola CarboneJournal of Computational Chemistry|March 29, 2014
A multiple time step scheme for multiresolved models of macromoleculesNicodemo Di Pasquale, Richard J Gowers, Paola CarboneJournal of Chemical Theory and Computation|July 1, 2021
Dynamically Polarizable Force Fields for Surface Simulations via Multi-output Classification Neural NetworksNicodemo Di Pasquale, Joshua D Elliott, Panagiotis Hadjidoukas, et al.The Journal of Chemical Physics|July 2, 2018
The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutionsNicodemo Di Pasquale, Stuart J Davie, Paul L A PopelierJournal of Chemical Theory and Computation|March 2, 2016
Optimization Algorithms in Optimal Predictions of Atomistic Properties by KrigingNicodemo Di Pasquale, Stuart J Davie, Paul L A PopelierJournal of Computational Chemistry|August 19, 2016
Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamerStuart J Davie, Nicodemo Di Pasquale, Paul L A PopelierPageof 6