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Romain DUPUIS

Chargé de recherche CNRS
17
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Publications

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Pressure and temperature diagram of C60 from atomistic simulations

Karim Hakim , Romain Dupuis , Christophe Bichara , R.-J.-M. Pellenq
The Journal of Chemical Physics, 2024, 161 (9), ⟨10.1063/5.0213022⟩
Journal articles hal-04735903v1
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Machine learning potential for modelling H2 adsorption/diffusion in MOFs with open metal sites

Shanping Liu , Romain Dupuis , Dong Fan , Salma Benzaria , Mickaele Bonneau
Chemical Science, 2024, 15 (14), pp.5294-5302. ⟨10.1039/D3SC05612K⟩
Journal articles hal-04760391v1
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A squarate-pillared titanium oxide quantum sieve towards practical hydrogen isotope separation

Qingqing Yan , Jing Wang , Linda Zhang , Jiaqi Liu , Mohammad Wahiduzzaman
Nature Communications, 2023, 14 (1), pp.4189. ⟨10.1038/s41467-023-39871-x⟩
Journal articles hal-04182483v1
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Selective Water Pore Recognition and Transport through Self-Assembled Alkyl-Ureido-Trianglamine Artificial Water Channels

Iuliana M Andrei , Arnaud Chaix , Belkacem Tarek Benkhaled , Romain Dupuis , Chaimaa Gomri
Journal of the American Chemical Society, inPress, ⟨10.1021/jacs.3c02815⟩
Journal articles hal-04223106v1
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Unravelling the pore network and gas dynamics in highly adaptive rubbery organic frameworks

Romain Dupuis , Mihail Barboiu , Guillaume Maurin
Chemical Science, 2022, 13 (18), pp.5141-5147. ⟨10.1039/d2sc01355j⟩
Journal articles hal-03681585v1
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How chemical defects influence the charging of nanoporous carbon supercapacitors

Romain Dupuis , Pierre-Louis Valdenaire , Roland Pellenq , Katerina Ioannidou
Proceedings of the National Academy of Sciences of the United States of America, 2022, 119 (17), pp.121945119. ⟨10.1073/pnas.2121945119⟩
Journal articles hal-03920236v2
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Alkali silica reaction: a view from the nanoscale

Romain Dupuis , Roland J-M Pellenq
Cement and Concrete Research, 2022, 152, pp.106652. ⟨10.1016/j.cemconres.2021.106652⟩
Journal articles hal-03920284v1

Dissociation mechanisms of dissolved alkali silicates in sodium hydroxide

Romain Dupuis , Roland J.-M. Pellenq , Jean-Baptiste Champenois , Arnaud Poulesquen
Journal of Physical Chemistry C, 2020, 124 (15), pp.8288-8294. ⟨10.1021/acs.jpcc.0c01495⟩
Journal articles cea-03331870v1
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Time resolved alkali silicate decondensation by sodium hydroxide solution

Romain Dupuis , Donatien Gomes Rodrigues , Jean-Baptiste Champenois , Roland Pellenq , Arnaud Poulesquen
Journal of Physics: Materials, 2020, 3 (1), pp.014012. ⟨10.1088/2515-7639/ab5ce9⟩
Journal articles hal-02429563v1

Molecular simulation of silica gels: Formation, dilution, and drying

Romain Dupuis , Laurent Karim Beland , Roland J.-M. Pellenq
Physical Review Materials, 2019, 3 (7), ⟨10.1103/PhysRevMaterials.3.075603⟩
Journal articles hal-02291526v1

Tracing Polymerization in Calcium Silicate Hydrates Using Si Isotopic Fractionation

Romain Dupuis , Jorge Dolado , Jose Surga , Andrés Ayuela
Journal of Physical Chemistry C, 2018, 122 (15), pp.8356-8363. ⟨10.1021/acs.jpcc.8b00307⟩
Journal articles hal-02293588v1

Doping as a Way To Protect Silicate Chains in Calcium Silicate Hydrates

Romain Dupuis , Jorge Dolado , Jose Surga , Andrés Ayuela
ACS Sustainable Chemistry & Engineering, 2018, 6 (11), pp.15015-15021. ⟨10.1021/acssuschemeng.8b03488⟩
Journal articles hal-02293587v1
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Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure

Romain Dupuis , Jorge Dolado , Magali Benoit , Jose Surga , Andrés Ayuela
Scientific Reports, 2017, 7 (1), pp.4842. ⟨10.1038/s41598-017-04080-2⟩
Journal articles hal-01821328v1

Importance of a Fully Anharmonic Treatment of Equilibrium Isotope Fractionation Properties of Dissolved Ionic Species As Evidenced by Li + (aq)

Romain Dupuis , Magali Benoit , Mark Tuckerman , Merlin Meheut
Accounts of Chemical Research, 2017, 50 (7), pp.1597 - 1605. ⟨10.1021/acs.accounts.6b00607⟩
Journal articles hal-01743607v1

Fractionation of silicon isotopes in liquids: The importance of configurational disorder

Romain Dupuis , Magali Benoit , Elise Nardin , Merlin Méheut
Chemical Geology, 2015, 396, pp.239-254. ⟨10.1016/j.chemgeo.2014.12.027⟩
Journal articles hal-01765160v1

Efficient calculation of free energy differences associated with isotopic substitution using path-integral molecular dynamics

Ondrej Marsalek , Pei-Yang Chen , Romain Dupuis , Magali Benoit , Merlin Méheut
Journal of Chemical Theory and Computation, 2014, 10 (4), pp.1440-1453. ⟨10.1021/ct400911m⟩
Journal articles hal-01765162v1