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ResearcherID: G-3886-2016

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France

Biography

CNRS researcher in computational physics and chemistry

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Employment (6)

Laboratoire de Mécanique et Génie Civil: Montpellier, FR

2022-10-01 to present | CNRS Researcher (PMMD)
Employment
Source: Self-asserted source
Romain Dupuis

Institut Européen des Membranes: Montpellier, Languedoc-Roussillon, FR

2021-02-01 to present
Employment
Source: Self-asserted source
Romain Dupuis

Massachusetts Institute of Technology: Cambridge, MA, US

2018-06 to 2021-01 | Postdoc (Energy initiative)
Employment
Source: Self-asserted source
Romain Dupuis

Donostia International Physics Center: San Sebastian, País Vasco, ES

2014-12 to 2018-06
Employment
Source: Self-asserted source
Romain Dupuis

Géosciences Environnement Toulouse: Toulouse, Midi-Pyrénées, FR

2011-09 to 2014-12
Employment
Source: Self-asserted source
Romain Dupuis

Centre d'Élaboration de Matériaux et d'Études Structurales: Toulouse, Midi-Pyrénées, FR

2011-09 to 2014-12 | PhD thesis
Employment
Source: Self-asserted source
Romain Dupuis

Education and qualifications (1)

Université Paul Sabatier: Toulouse, Midi-Pyrénées, FR

PhD
Qualification
Source: Self-asserted source
Romain Dupuis

Works (21)

Machine learning potential for modelling H<sub>2</sub> adsorption/diffusion in MOFs with open metal sites

Chemical Science
2024 | Journal article
DOI: 10.1039/d3sc05612k
Part of ISSN: 2041-6520
Part of ISSN: 2041-6539
Contributors: Shanping Liu; Romain Dupuis; Dong Fan; Salma Benzaria; Mickaele Bonneau; Prashant Bhatt; Mohamed Eddaoudi; Guillaume MAURIN
Source: Self-asserted source
Romain Dupuis

Efficient PFAS Removal Using Reusable and Non‐Toxic 3D Printed Porous Trianglamine Hydrogels

Advanced Materials
2024-11-21 | Journal article
DOI: 10.1002/adma.202410720
Part of ISSN: 0935-9648
Part of ISSN: 1521-4095
Contributors: Arnaud Chaix; Chaimaa Gomri; Belkacem Tarek Benkhaled; Michel Habib; Romain Dupuis; Eddy Petit; Jason Richard; Antonin Segala; Laure Lichon; Christophe Nguyen et al.
Source: Self-asserted source
Romain Dupuis

Collective molecular-scale carbonation path in aqueous solutions with sufficient structural sampling: From CO2 to CaCO3

The Journal of Chemical Physics
2024-11-14 | Journal article | Author
DOI: 10.1063/5.0228805
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Contributors: Xinping Zhu; Romain Dupuis; 0000-0001-5559-4190; Katerina Ioannidou
Source: Self-asserted source
Romain Dupuis

Pressure and temperature diagram of C60 from atomistic simulations

The Journal of Chemical Physics
2024-09-07 | Journal article | Author
DOI: 10.1063/5.0213022
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Contributors: Karim Hakim; Romain Dupuis; Christophe Bichara; 0000-0001-5559-4190
Source: Self-asserted source
Romain Dupuis

Selective Water Pore Recognition and Transport through Self-Assembled Alkyl-Ureido-Trianglamine Artificial Water Channels

Journal of the American Chemical Society
2023-10-04 | Journal article | Author
DOI: 10.1021/jacs.3c02815
Part of ISSN: 0002-7863
Part of ISSN: 1520-5126
Contributors: Iuliana M. Andrei; Arnaud Chaix; Belkacem Tarek Benkhaled; Romain Dupuis; Chaimaa Gomri; Eddy Petit; Maurizio Polentarutti; Arie van der Lee; Mona Semsarilar; Mihail Barboiu
Source: Self-asserted source
Romain Dupuis

A squarate-pillared titanium oxide quantum sieve towards practical hydrogen isotope separation

Nature Communications
2023-07-13 | Journal article | Author
DOI: 10.1038/s41467-023-39871-x
Part of ISSN: 2041-1723
Contributors: Qingqing Yan; Jing Wang; Linda Zhang; Jiaqi Liu; Mohammad Wahiduzzaman; Nana Yan; Liang Yu; Romain Dupuis; Hao Wang; Guillaume MAURIN et al.
Source: Self-asserted source
Romain Dupuis

Condensation and growth of amorphous aluminosilicate nanoparticles <i>via</i> an aggregation process

Physical Chemistry Chemical Physics
2022 | Journal article
DOI: 10.1039/d1cp05412k
Part of ISSN: 1463-9076
Part of ISSN: 1463-9084
Source: Self-asserted source
Romain Dupuis

Unravelling pore network and gas dynamics in highly adaptive rubbery organic frameworks

Chemical Science
2022 | Journal article
DOI: 10.1039/d2sc01355j
Part of ISSN: 2041-6520
Part of ISSN: 2041-6539
Source: Self-asserted source
Romain Dupuis

Alkali silica reaction: A view from the nanoscale

Cement and Concrete Research
2022-02 | Journal article
DOI: 10.1016/j.cemconres.2021.106652
Part of ISSN: 0008-8846
Source: Self-asserted source
Romain Dupuis

How chemical defects influence the charging ofnanoporous carbon supercapacitors?
Source: Self-asserted source
Romain Dupuis

Normal and anomalous self-healing mechanism of crystalline calcium silicate hydrates

Cement and Concrete Research
2021-04 | Journal article
DOI: 10.1016/j.cemconres.2021.106356
Part of ISSN: 0008-8846
Source: Self-asserted source
Romain Dupuis

Dissociation Mechanisms of Dissolved Alkali Silicates in Sodium Hydroxide

The Journal of Physical Chemistry C
2020-04-16 | Journal article
DOI: 10.1021/acs.jpcc.0c01495
Part of ISSN: 1932-7447
Part of ISSN: 1932-7455
Source: Self-asserted source
Romain Dupuis

Time resolved alkali silicate decondensation by sodium hydroxide solution

Journal of Physics: Materials
2019-11-28 | Journal article
DOI: 10.1088/2515-7639/ab5ce9
Part of ISSN: 2515-7639
Source: Self-asserted source
Romain Dupuis

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

Physical Review Materials
2019-07-17 | Journal article
DOI: 10.1103/physrevmaterials.3.075603
Part of ISSN: 2475-9953
Source: Self-asserted source
Romain Dupuis

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

ACS Sustainable Chemistry & Engineering
2018 | Journal article
DOI: 10.1021/acssuschemeng.8b03488
WOSUID:

WOS:000449577200152
Contributors: Dupuis, Romain; Dolado, Jorge S.; Surga, Jose; Ayuela, Andrés
Source: Self-asserted source
Romain Dupuis via ResearcherID

Tracing Polymerization in Calcium Silicate Hydrates Using Si Isotopic Fractionation

The Journal of Physical Chemistry C
2018 | Journal article
DOI: 10.1021/acs.jpcc.8b00307
WOSUID:

WOS:000430896500035
Contributors: Dupuis, Romain; Dolado, Jorge S.; Surga, Jose; Ayuela, Andrés
Source: Self-asserted source
Romain Dupuis via ResearcherID

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

Accounts of Chemical Research
2017 | Journal article
DOI: 10.1021/acs.accounts.6b00607
ARXIV:

http://dx.doi.org/10.1021/acs.accounts.6b00607

Source: Self-asserted source
Romain Dupuis

Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure

Scientific Reports
2017 | Journal article
DOI: 10.1038/s41598-017-04080-2
WOSUID:

WOS:000404970900004
Contributors: Dupuis, Romain; Dolado, Jorge S.; Benoit, Magali; Surga, Jose; Ayuela, Andrés
Source: Self-asserted source
Romain Dupuis via ResearcherID

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

Chemical Geology
2015 | Journal article
DOI: 10.1016/j.chemgeo.2014.12.027
WOSUID:

WOS:000351670200021
Contributors: Dupuis, Romain; Benoit, Magali; Nardin, Elise; Meheut, Merlin
Source: Self-asserted source
Romain Dupuis via ResearcherID

Efficient Calculation of Free Energy Differences Associated with Isotopic Substitution Using Path-Integral Molecular Dynamics

Journal of Chemical Theory and Computation
2014 | Journal article
DOI: 10.1021/ct400911m
WOSUID:

WOS:000334571900009
Contributors: Marsalek, Ondrej; Chen, Pei-Yan; Dupuis, Romain; Benoit, Magali; Meheut, Merlin; Bacic, Zlatko; Tuckerman, Mark E.
Source: Self-asserted source
Romain Dupuis via ResearcherID

Development of Monte-Carlo simulations for nano-patterning surfaces associated with MM-EPES analysis Application to different Si (111) nanoporous surfaces

Surface Science
2013 | Journal article
DOI: 10.1016/j.susc.2013.07.016
WOSUID:

WOS:000326614500012
Contributors: Robert-Goumet, C.; Mahjoub, M. A.; Monier, G.; Bideux, L.; Chelda, S.; Dupuis, R.; Petit, M.; Hoggan, P.; Gruzza, B.
Source: Self-asserted source
Romain Dupuis via ResearcherID

Peer review (2 reviews for 2 publications/grants)

Review activity for Journal of physical chemistry. (1)
Review activity for Nature communications (1)
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