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Structure and Dynamics of Water Confined in Imogolite Nanotubes

Laura Scalfi , Guillaume Fraux , Anne Boutin , François-Xavier Coudert
Langmuir, 2018, 34 (23), pp.6748-6756. ⟨10.1021/acs.langmuir.8b01115⟩
Journal articles hal-02105073v1

Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor–acceptor system

Jacob Spencer , Laura Scalfi , Antoine Carof , Jochen Blumberger
Faraday Discussions, 2016, 195, pp.215-236. ⟨10.1039/C6FD00107F⟩
Journal articles hal-03221057v1
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Molecular Simulation of Electrode-Solution Interfaces

Laura Scalfi , Mathieu Salanne , Benjamin Rotenberg
Annual Review of Physical Chemistry, 2021, 72 (1), pp.189-212. ⟨10.1146/annurev-physchem-090519-024042⟩
Journal articles hal-03212310v1
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Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces

Philip Loche , Laura Scalfi , Mustakim Ali Amu , Otto Schullian , Douwe Bonthuis et al.
Journal of Chemical Physics, 2022, 157 (9), pp.094707. ⟨10.1063/5.0101509⟩
Journal articles hal-03798804v1
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MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Alessandro Coretti , Camille Bacon , Roxanne Berthin , Alessandra Serva , Laura Scalfi et al.
Journal of Chemical Physics, 2022, 157 (18), pp.184801. ⟨10.1063/5.0101777⟩
Journal articles hal-03843736v1
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Effect of the metallicity on the capacitance of gold–aqueous sodium chloride interfaces

Alessandra Serva , Laura Scalfi , Benjamin Rotenberg , Mathieu Salanne
Journal of Chemical Physics, 2021, 155 (4), pp.044703. ⟨10.1063/5.0060316⟩
Journal articles hal-03329773v1
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On the Gibbs-Thomson equation for the crystallization of confined fluids

Laura Scalfi , Benoit Coasne , Benjamin Rotenberg
Journal of Chemical Physics, 2021, 154 (11), pp.114711. ⟨10.1063/5.0044330⟩
Journal articles hal-03174276v1
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NMR relaxation rates of quadrupolar aqueous ions from classical molecular dynamics using force-field specific Sternheimer factors

Iurii Chubak , Laura Scalfi , Antoine Carof , Benjamin Rotenberg
Journal of Chemical Theory and Computation, 2021, 17 (10), pp.6006-6017. ⟨10.1021/acs.jctc.1c00690⟩
Journal articles hal-03366324v1
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Microscopic origin of the effect of substrate metallicity on interfacial free energies

Laura Scalfi , Benjamin Rotenberg
Proceedings of the National Academy of Sciences of the United States of America, 2021, 118 (50), pp.e2108769118. ⟨10.1073/pnas.2108769118⟩
Journal articles hal-03477956v1
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MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems

Abel Marin-Laflèche , Matthieu Haefele , Laura Scalfi , Alessandro Coretti , Thomas Dufils et al.
Journal of Open Source Software, 2020, 5 (53), pp.2373. ⟨10.21105/joss.02373⟩
Journal articles hal-02975415v1
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A semiclassical Thomas-Fermi model to tune the metallicity of electrodes in molecular simulations

Laura Scalfi , Thomas Dufils , Kyle G Reeves , Benjamin Rotenberg , Mathieu Salanne et al.
Journal of Chemical Physics, 2020, 153 (17), pp.174704. ⟨10.1063/5.0028232⟩
Journal articles hal-02988148v1
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Charge fluctuations from molecular simulations in the constant-potential ensemble

Laura Scalfi , David T. Limmer , Alessandro Coretti , Sara Bonella , Paul A. Madden et al.
Physical Chemistry Chemical Physics, 2020, 22 (19), pp.10480-10489. ⟨10.1039/C9CP06285H⟩
Journal articles hal-02869879v1
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A molecular perspective on induced charges on a metallic surface

Giovanni Pireddu , Laura Scalfi , Benjamin Rotenberg
Journal of Chemical Physics, 2021, 155 (20), pp.204705. ⟨10.1063/5.0076127⟩
Journal articles hal-03472876v1