| Model validation for precipitation in solvent-displacement processes N Di Pasquale, DL Marchisio, AA Barresi Chemical engineering science 84, 671-683, 2012 | 51 | 2012 |
| Solvent structuring and its effect on the polymer structure and processability: The case of water–acetone poly-ε-caprolactone mixtures N Di Pasquale, DL Marchisio, AA Barresi, P Carbone The Journal of Physical Chemistry B 118 (46), 13258-13267, 2014 | 44 | 2014 |
| A novel multiscale model for the simulation of polymer flash nano-precipitation AD Lavino, N Di Pasquale, P Carbone, DL Marchisio Chemical Engineering Science 171, 485-494, 2017 | 32 | 2017 |
| Mixing atoms and coarse-grained beads in modelling polymer melts N Di Pasquale, D Marchisio, P Carbone The Journal of Chemical Physics 137 (16), 2012 | 29 | 2012 |
| Identification of nucleation rate parameters with MD and validation of the CFD model for polymer particle precipitation N Di Pasquale, DL Marchisio, P Carbone, AA Barresi Chemical Engineering Research and Design 91 (11), 2275-2290, 2013 | 27 | 2013 |
| FEREBUS: Highly parallelized engine for kriging training N Di Pasquale, M Bane, SJ Davie, PLA Popelier Journal of Computational Chemistry 37 (29), 2606-2616, 2016 | 26 | 2016 |
| The prediction of topologically partitioned intra-atomic and inter-atomic energies by the machine learning method kriging P Maxwell, N di Pasquale, S Cardamone, PLA Popelier Theoretical Chemistry Accounts 135, 1-19, 2016 | 26 | 2016 |
| Geometry optimization with machine trained topological atoms F Zielinski, PI Maxwell, TL Fletcher, SJ Davie, N Di Pasquale, ... Scientific reports 7 (1), 12817, 2017 | 24 | 2017 |
| Optimization algorithms in optimal predictions of atomistic properties by kriging N Di Pasquale, SJ Davie, PLA Popelier Journal of chemical theory and computation 12 (4), 1499-1513, 2016 | 24 | 2016 |
| Shuttleworth equation: A molecular simulations perspective N Di Pasquale, RL Davidchack The Journal of Chemical Physics 153 (15), 2020 | 21 | 2020 |
| Systematic derivation of hybrid coarse-grained models N Di Pasquale, T Hudson, M Icardi Physical Review E 99 (1), 013303, 2019 | 18 | 2019 |
| Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer SJ Davie, N Di Pasquale, PLA Popelier Journal of computational chemistry 37 (27), 2409-2422, 2016 | 16 | 2016 |
| A multiple time step scheme for multiresolved models of Macromolecules N Di Pasquale, RJ Gowers, P Carbone Journal of Computational Chemistry 35 (16), 1199-1207, 2014 | 16 | 2014 |
| Local and global dynamics of multi-resolved polymer chains: Effects of the interactions atoms-beads on the dynamic of the chains N Di Pasquale, P Carbone The Journal of chemical physics 146 (8), 2017 | 15 | 2017 |
| Heterogeneous Multi-Rate mass transfer models in OpenFOAM® F Municchi, N Di Pasquale, M Dentz, M Icardi Computer Physics Communications 261, 107763, 2021 | 13 | 2021 |
| Dynamically polarisable force-fields for surface simulations via multi-output classification Neural Networks N Di Pasquale, JD Elliott, P Hadjidoukas, P Carbone Journal of Chemical Theory and Computation 17 (7), 4477–4485, 2021 | 13 | 2021 |
| A different approach to dual-scale models RJ Gowers, P Carbone, N Di Pasquale Journal of Computational Physics 413, 109465, 2020 | 11 | 2020 |
| Structural and mechanical properties of homogeneous solid-liquid interface of Al modelled with COMB3 potential R Yan, WZ Sun, SD Ma, RL Davidchack, N Di Pasquale, QJ Zhai, T Jing, ... Computational Materials Science 155, 136-143, 2018 | 11 | 2018 |
| Constant chemical potential–quantum mechanical–molecular dynamics simulations of the graphene–electrolyte double layer N Di Pasquale, AR Finney, JD Elliott, P Carbone, M Salvalaglio The Journal of Chemical Physics 158 (13), 2023 | 10 | 2023 |
| The accuracy of ab initio calculations without ab initio calculations for charged systems: Kriging predictions of atomistic properties for ions in aqueous solutions N Di Pasquale, SJ Davie, PLA Popelier The Journal of chemical physics 148 (24), 2018 | 10 | 2018 |
Paola CarboneThe University of ManchesterVerified email at manchester.ac.uk
