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The Journal of Physical Chemistry. A
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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 Temperature
Nicodemo Di Pasquale, Ruslan L Davidchack
The Journal of Chemical Physics
|
October 23, 2020
Shuttleworth equation: A molecular simulations perspective
Nicodemo Di Pasquale, Ruslan L Davidchack
The Journal of Chemical Physics
|
November 7, 2012
Mixing atoms and coarse-grained beads in modelling polymer melts
Nicodemo di Pasquale, Daniele Marchisio, Paola Carbone
The 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 model
Fulu Zhou, Nicodemo Di Pasquale, Paola Carbone
Physical Review. E
|
February 21, 2019
Systematic derivation of hybrid coarse-grained models
Nicodemo Di Pasquale, Thomas Hudson, Matteo Icardi
Journal of Computational Chemistry
|
March 29, 2014
A multiple time step scheme for multiresolved models of macromolecules
Nicodemo Di Pasquale, Richard J Gowers, Paola Carbone
Journal of Chemical Theory and Computation
|
July 1, 2021
Dynamically Polarizable Force Fields for Surface Simulations via Multi-output Classification Neural Networks
Nicodemo 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 solutions
Nicodemo Di Pasquale, Stuart J Davie, Paul L A Popelier
Journal of Chemical Theory and Computation
|
March 2, 2016
Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging
Nicodemo Di Pasquale, Stuart J Davie, Paul L A Popelier
Journal of Computational Chemistry
|
August 19, 2016
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
Page
of 2
Search research articles
Search
Showing results (1-10 of 16) with videos related to
Sort By:
Page
of 2
The 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 Temperature
Nicodemo Di Pasquale, Ruslan L Davidchack
The Journal of Chemical Physics
|
October 23, 2020
Shuttleworth equation: A molecular simulations perspective
Nicodemo Di Pasquale, Ruslan L Davidchack
The Journal of Chemical Physics
|
November 7, 2012
Mixing atoms and coarse-grained beads in modelling polymer melts
Nicodemo di Pasquale, Daniele Marchisio, Paola Carbone
The 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 model
Fulu Zhou, Nicodemo Di Pasquale, Paola Carbone
Physical Review. E
|
February 21, 2019
Systematic derivation of hybrid coarse-grained models
Nicodemo Di Pasquale, Thomas Hudson, Matteo Icardi
Journal of Computational Chemistry
|
March 29, 2014
A multiple time step scheme for multiresolved models of macromolecules
Nicodemo Di Pasquale, Richard J Gowers, Paola Carbone
Journal of Chemical Theory and Computation
|
July 1, 2021
Dynamically Polarizable Force Fields for Surface Simulations via Multi-output Classification Neural Networks
Nicodemo 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 solutions
Nicodemo Di Pasquale, Stuart J Davie, Paul L A Popelier
Journal of Chemical Theory and Computation
|
March 2, 2016
Optimization Algorithms in Optimal Predictions of Atomistic Properties by Kriging
Nicodemo Di Pasquale, Stuart J Davie, Paul L A Popelier
Journal of Computational Chemistry
|
August 19, 2016
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
Page
of 2