IBIsCO: A molecular dynamics simulation package for coarse-grained simulation. - Hossein Ali Karimi-Varzaneh; Hu-Jun Qian; Xiaoyu Chen 006; Paola Carbone; Florian Müller-Plathe (J. Comput. Chem., 2011)

A multiple time step scheme for multiresolved models of Macromolecules. - Nicodemo Di Pasquale; Richard J. Gowers; Paola Carbone (J. Comput. Chem., 2014)

Why different water models predict different structures under 2D confinement. - James Dix; Leo Lue; Paola Carbone (J. Comput. Chem., 2018)

Semantic interoperability and characterization of data provenance in computational molecular engineering. - Martin Thomas Horsch; Christoph Niethammer; Gianluca Boccardo; Paola Carbone; Silvia Chiacchiera; Mara Chiricotto; Joshua D. Elliott; Vladimir Lobaskin; Philipp Neumann; Matthew Schiffels; Michael Seaton 001; Ilian T. Todorov; et al. (CoRR, 2019)

Ontology-based semantic interoperability on the Virtual Materials Marketplace. - Martin Thomas Horsch; Silvia Chiacchiera; Michael A. Seaton; Ilian T. Todorov; Ralf Kunze; Georg Summer; Andreas Fiseni; Barbara Andreon; Andrea Scotto di Minico; Esteban Bayro Kaiser; Gajanan Kanagalingam; Simon Stephan; et al. (ISWC (Demos/Industry), 2020)

A different approach to dual-scale models. - Richard J. Gowers; Paola Carbone; Nicodemo Di Pasquale (J. Comput. Phys., 2020)