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Pauline Simonnin
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Diffusion under confinement: Hydrodynamic finite-size effects in simulation
P Simonnin, B Noetinger, C Nieto-Draghi, V Marry, B Rotenberg
Journal of chemical theory and computation 13 (6), 2881-2889, 2017
912017
Mineral-and ion-specific effects at clay–water interfaces: structure, diffusion, and hydrodynamics
P Simonnin, V Marry, B Noetinger, C Nieto-Draghi, B Rotenberg
The Journal of Physical Chemistry C 122 (32), 18484-18492, 2018
422018
Phase Transition and Liquid-like Superionic Conduction in Ag2S
P Simonnin, M Sassi, B Gilbert, L Charlet, KM Rosso
The Journal of Physical Chemistry C 124 (18), 10150-10158, 2020
122020
Predicting the temperature dependence of self-diffusion behavior in Ni-Cr alloys via molecular dynamics
P Simonnin, DK Schreiber, KM Rosso
Materials Today Communications 26, 101982, 2021
72021
Atomic diffusion, segregation, and grain boundary migration in nickel-based alloys from molecular dynamics simulations
P Simonnin, DK Schreiber, BP Uberuaga, KM Rosso
Materials Today Communications 35, 105768, 2023
62023
The effect of Cr alloying on defect migration at Ni grain boundaries
BP Uberuaga, P Simonnin, KM Rosso, DK Schreiber, M Asta
Journal of Materials Science 57 (23), 10499-10516, 2022
62022
Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface
SN Kerisit, PG Simonnin, M Sassi, KM Rosso
The Journal of Physical Chemistry C 127 (15), 7389-7401, 2023
32023
Revisiting Selenium Interactions with Pyrite: From Adsorption to Coprecipitation
C Guida, V Ramothe, A Chappaz, P Simonnin, KM Rosso, RR Ding, ...
ACS Earth and Space Chemistry 8 (1), 67-78, 2023
2023
Quantifying the Impact of Electric Fields on the Local Structure and Migration of Potassium Ions at the Orthoclase (001) Surface
M Sassi, SN Kerisit, PG Simonnin, BA Legg, E Nakouzi, Y Zhu, ...
The Journal of Physical Chemistry C 127 (32), 15757-15765, 2023
2023
Advances in Understanding the Dynamics of Electrical Polarization Response at Mineral/Water Interfaces
KM Rosso, B Legg, Y Zhu, S Kerisit, E Nakouzi, P Simonnin, M Sassi, ...
AGU Fall Meeting Abstracts 2022, B53B-06, 2022
2022
Ab initio modeling of H 2 S dissociative chemisorption on Ag (100)
V Ramothe, L Charlet, B Gilbert, P Simonnin, M Sassi, KM Rosso
Physical Chemistry Chemical Physics 24 (31), 18751-18763, 2022
2022
Transverse Electron Exchange Pathways in Nontronite from First Principles
P Simonnin, H Dong, A Neumann, KM Rosso
Goldschmidt2021• Virtual• 4-9 July, 2021
2021
Reduction of Selenate in contact with Pyrite [100]: a DFT ab-initio study
V Ramothe, P Simonnin, B Gilbert, KM Rosso, L Charlet
Goldschmidt2021• Virtual• 4-9 July, 2021
2021
Transport de fluides dans les nanopores: des modèles moléculaires aux modèles continus
P Simonnin
Université Pierre et Marie Curie-Paris VI, 2017
2017
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