Romuald Poteau

Professor of Physical and Theoretical Chemistry
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Publications

Unveiling selectivity shift in CO2 methanation with TiO2 supported subnanometer Ru particles

Seema Shafiq , Clément Molinet-Chinaglia , Carole Le Berre , V. Collière , Katerina Soulantica et al.

Journal of Catalysis, 2026, 456, pp.116768. ⟨10.1016/j.jcat.2026.116768⟩

Article dans une revue hal-05524699v1

Styrene Polymerization with Group III Metallocenes: A Generative and Interpretable Catalyst Design Strategy Combining Density Functional Theory and Machine Learning

Stella Christodoulou , Etienne dos Santos , Romuald Poteau , Laurent Maron

ChemistryEurope, 2025, 12 (52), pp.18537-18554. ⟨10.1002/ceur.202500250⟩

Article dans une revue hal-05297886v1
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Effect of Nitrogen and Phosphorus Doping of Reduced Graphene Oxide in the Hydrogen Evolution Catalytic Activity of Supported Ru Nanoparticles

Laura Mallón , Javier Navarro-Ruiz , Christian Cerezo-Navarrete , Nuria Romero , Iker del Rosal et al.

ACS Applied Materials & Interfaces, 2025, 17 (4), pp.6198-6210. ⟨10.1021/acsami.4c15547⟩

Article dans une revue hal-04931941v1
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Efficient Machine-Learning-Based New Tools to Design Eutectic Mixtures and Predict Their Viscosity

Stella Christodoulou , Camille Cousseau , Emmanuelle Limanton , Lorris Toucouere , Fabienne Gauffre et al.

ACS Sustainable Chemistry & Engineering, 2024, 12 (52), pp.18537-18554. ⟨10.1021/acssuschemeng.4c05869⟩

Article dans une revue hal-04867220v1
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Supramolecular nanocapsules as two-fold stabilizers of outer-cavity sub-nanometric Ru NPs and inner-cavity ultra-small Ru clusters

Ernest Ubasart , Irene Mustieles Marin , Juan Manuel Asensio , Gabriel Mencia , Ángela M López-Vinasco et al.

Nanoscale Horizons, 2022, 7 (6), pp.607 - 615. ⟨10.1039/d1nh00677k⟩

Article dans une revue hal-04222757v1
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Ruthenium nanoparticles canopied by heptagon-containing saddle-shaped nanographenes as efficient aromatic hydrogenation catalysts

Christian Cerezo-Navarrete , Arthur David , Adrián García-Zaragoza , Marcos Codesal , Pascual Oña-Burgos et al.

Chemical Science, 2022, 13 (44), pp.13046-13059. ⟨10.1039/d2sc04228b⟩

Article dans une revue hal-04104569v1
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The Unexpected Helical Supramolecular Assembly of a Simple Achiral Acetamide Tecton Generates Selective Water Channels

Dan Dumitrescu , Jordi Rull-Barull , Anthony R. Martin , Nathalie Masquelez , Maurizio Polentarutti et al.

Chemistry - A European Journal, 2022, 28 (33), pp.e202200383. ⟨10.1002/chem.202200383⟩

Article dans une revue hal-03643372v2
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Ruthenium icosahedra and ultrathin platelets: the role of surface chemistry on the nanoparticle structure

Raj Kumar Ramamoorthy , Katerina Soulantica , Iker Del rosal , Raul Arenal , Philippe Decorse et al.

Chemistry of Materials, 2022, 34 (7), pp.2931-2944. ⟨10.1021/acs.chemmater.1c03452⟩

Article dans une revue hal-03644170v1
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Recognition of the three-dimensional structure of small metal nanoparticles by a supervised artificial neural network

Timothée Fages , Franck Jolibois , Romuald Poteau

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (7), pp.98. ⟨10.1007/s00214-021-02795-0⟩

Article dans une revue hal-04222830v1
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Nanocatalysts for High Selectivity Enyne Cyclization: Oxidative Surface Reorganization of Gold Sub-2-nm Nanoparticle Networks

Houssein Nasrallah , Yuanyuan Min , Emmanuel Lerayer , Tuan-Anh Nguyen , Didier Poinsot et al.

JACS Au, 2021, 1 (2), pp.187-200. ⟨10.1021/jacsau.0c00062⟩

Article dans une revue hal-03129914v1
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Bimetallic RuNi nanoparticles as catalysts for upgrading biomass: metal dilution and solvent effects on selectivity shifts

Miquel Cardona-Farreny , Pierre Lecante , Jerome Esvan , Chiara Dinoi , Iker Del rosal et al.

Green Chemistry, 2021, 23 (21), pp.8480-8500. ⟨10.1039/D1GC02154K⟩

Article dans une revue hal-03412846v1

Surface reactions of ammonia on ruthenium nanoparticles revealed by 15 N and 13 C solid-state NMR

Niels Rothermel , Hans-Heinrich Limbach , Iker del Rosal , Romuald Poteau , Gabriel Mencia et al.

Catalysis Science & Technology, 2021, 11 (13), pp.4509-4520. ⟨10.1039/d0cy02476g⟩

Article dans une revue hal-04222858v1
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A combined theoretical/experimental study highlighting the formation of carbides on Ru nanoparticles during CO hydrogenation

Ionut-Tudor Moraru , Luis Martínez-Prieto , Yannick Coppel , Bruno Chaudret , Lucy Cusinato et al.

Nanoscale, 2021, 13 (14), pp.6902-6915. ⟨10.1039/D0NR08735A⟩

Article dans une revue hal-03202748v1
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When organophosphorus ruthenium complexes covalently bind to ruthenium nanoparticles to form nanoscale hybrid materials

Elena Martín Morales , Yannick Coppel , Pierre Lecante , Iker Del rosal , Romuald Poteau et al.

Chemical Communications, 2020, 56 (29), pp.4059-4062. ⟨10.1039/d0cc00442a⟩

Article dans une revue hal-02569549v1
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Catalysis to discriminate single atoms from subnanometric ruthenium particles in ultra-high loading catalysts

Camila Rivera‐cárcamo , Faqiang Leng , I.C. Gerber , Iker Del rosal , Romuald Poteau et al.

Catalysis Science & Technology, 2020, 10 (14), pp.4673-4683. ⟨10.1039/D0CY00540A⟩

Article dans une revue hal-02904642v1
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Hydrogen isotope exchange catalyzed by Ru nanocatalysts: labelling of complex molecules containing N-heterocycles and reaction mechanism insights

Viktor Pfeifer , Marie Certiat , Donia Bouzouita , Alberto Palazzolo , Sébastien Garcia-Argote et al.

Chemistry - A European Journal, 2020, 26, pp.4988-4996. ⟨10.1002/chem.201905651⟩

Article dans une revue cea-02487414v1
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How Cu I and Na I Interact with Faujasite Zeolite? A Theoretical Investigation

Hugo Petitjean , Christine Lepetit , Zalfa Nour , Romuald Poteau , Iker Del rosal et al.

Journal of Physical Chemistry C, 2020, 124 (51), pp.28026-28037. ⟨10.1021/acs.jpcc.0c06862⟩

Article dans une revue hal-03117227v1
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Mo thio and oxo-thio molecular complexes film as self-healing catalyst for photocatalytic hydrogen evolution on 2D materials

Juliana Barros Barbosa , Pierre-Louis Taberna , Valérie Bourdon , I.C. Gerber , Romuald Poteau et al.

Applied Catalysis B: Environmental, 2020, 278, pp.119288-119301. ⟨10.1016/j.apcatb.2020.119288⟩

Article dans une revue hal-03031655v1
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3D Ruthenium Nanoparticle Covalent Assemblies from Polymantane Ligands for Confined Catalysis

Yuanyuan Min , Houssein Nasrallah , Didier Poinsot , Pierre Lecante , Yann Tison et al.

Chemistry of Materials, 2020, 32 (6), pp.2365-2378. ⟨10.1021/acs.chemmater.9b04737⟩

Article dans une revue hal-02541912v1
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Carboxylic acid-capped ruthenium nanoparticles: experimental and theoretical case study with ethanoic acid

Roberto Gonzalez-Gomez , Lucy Cusinato , Christian Bijani , Yannick Coppel , Pierre Lecante et al.

Nanoscale, 2019, 11 (19), pp.9392-9409. ⟨10.1039/c9nr00391f⟩

Article dans une revue hal-02131929v1

Corrigendum: Surprising Differences of Alkane C‐H Activation Catalyzed by Ruthenium Nanoparticles: Complex Surface‐Substrate Recognition?

Niels Rothermel , Donia Bouzouita , Tobias Röther , Iker Del rosal , Simon Tricard et al.

ChemCatChem, 2019, 11 (2), pp.893-893. ⟨10.1002/cctc.201802065⟩

Article dans une revue hal-04962114v1

Blue wine, a color obtained with synthetic blue dye addition: two case studies

Chantal Galaup , L. Auriel , J. Dubs , Cécile Baudoin-Dehoux , Véronique Gilard et al.

European Food Research and Technology, 2019, 245 (8), pp.1777-1782. ⟨10.1007/s00217-019-03295-z⟩

Article dans une revue hal-02339233v1
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DFT calculations in periodic boundary conditions of gas-phase acidities and of transition-metal anionic clusters: case study with carboxylate-stabilized ruthenium clusters

Roberto Gonzalez-Gomez , Iker Del rosal , Karine Philippot , Romuald Poteau

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2019, 138 (8), pp.95. ⟨10.1007/s00214-019-2484-4⟩

Article dans une revue hal-02388707v1

Simple electron donor molecules based on triphenylamine and carbazole derivatives

Marie Bélières , Valérie Sartor , Paul-Louis Fabre , Romuald Poteau , Guillaume Bordeau et al.

Dyes and Pigments, 2018, 153, pp.275-283. ⟨10.1016/j.dyepig.2018.02.022⟩

Article dans une revue hal-02194915v1

Ligand-capped Ru nanoparticles as efficient electrocatalyst for the hydrogen evolution reaction

Jordi Creus , Samuel Drouet , S. Surinach , Pierre Lecante , Vincent Collière et al.

ACS Catalysis, 2018, 8, pp.11094-11102. ⟨10.1021/acscatal.8b03053⟩

Article dans une revue hal-01954374v1
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Surprising Differences of Alkane C‐H Activation Catalyzed by Ruthenium Nanoparticles: Complex Surface‐Substrate Recognition?

Niels Rothermel , Donia Bouzouita , Tobias Röther , Torsten Gutmann , Iker Del rosal et al.

ChemCatChem, 2018, 10 (19), pp.4243-4247. ⟨10.1002/cctc.201801022⟩

Article dans une revue hal-02296026v1
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Ultrathin Gold Nanowires with the Polytetrahedral Structure of Bulk Manganese

Jorge Vargas , Valeri Petkov , El Said A. Nouh , Raj-Kumar Ramamoorthy , Lise-Marie Lacroix et al.

ACS Nano, 2018, 12 (9), pp.9521-9531. ⟨10.1021/acsnano.8b05036⟩

Article dans une revue hal-01948403v1
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Critical assessment of charge transfer estimates in non-covalent graphene doping

I.C. Gerber , Romuald Poteau

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (11), pp.156. ⟨10.1007/s00214-018-2365-2⟩

Article dans une revue hal-02131734v1
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Zwitterionic amidinates as effective ligands for platinum nanoparticle hydrogenation catalysts

Luis Miguel Martinez-Pietro , Israel Cano , A. Marquez , Edwin A Baquero , Simon Tricard et al.

Chemical Science, 2017, 8 (4), pp.2931-2941. ⟨10.1039/C6SC05551F⟩

Article dans une revue hal-01940898v1
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Surface-Engineering of Ultrathin Gold Nanowires: Tailored Self-Assembly and Enhanced Stability

El Said A. Nouh , Edwin A Baquero , Lise-Marie Lacroix , Fabien Delpech , Romuald Poteau et al.

Langmuir, 2017, 33 (22), pp.5456-5463. ⟨10.1021/acs.langmuir.7b00477⟩

Article dans une revue hal-01799435v1
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Chemical tuning of Coulomb blockade at room-temperature in ultra-small platinum nanoparticle self-assemblies

Simon Tricard , Olivier Said-Aizpuru , Donia Bouzouita , Suhail Usmani , Angélique Gillet et al.

Materials Horizons, 2017, 4 (3), pp.487-492. ⟨10.1039/c6mh00419a⟩

Article dans une revue hal-01552606v1
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Shape, electronic structure and steric effects of organometallic nanocatalysts: relevant tools to improve the synergy between theory and experiment

Lucy Cusinato , Iker Del rosal , Romuald Poteau

Dalton Transactions, 2017, 46 (2), pp.378-395. ⟨10.1039/C6DT04207D⟩

Article dans une revue hal-01961183v1

Theoretical characterization of the surface composition of ruthenium nanoparticles in equilibrium with syngas

Lucy Cusinato , Luis Miguel Martinez-Pietro , Bruno Chaudret , Iker Del rosal , Romuald Poteau

Nanoscale, 2016, 8 (21), pp.10974-10992

Article dans une revue hal-01960027v1
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Ultrathin Gold Nanowires: Soft-Templating versus Liquid Phase Synthesis, a Quantitative Study

Anais Loubat , Lise-Marie Lacroix , Antoine Robert , Marianne Imperor-Clerc , Romuald Poteau et al.

Journal of Physical Chemistry C, 2015, 119 (8), pp.4422-4430. ⟨10.1021/acs.jpcc.5b00242⟩

Article dans une revue hal-02020268v1
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Grafting of lanthanide complexes on silica surfaces dehydroxylated at 200 °C: a theoretical investigation

Iker Del rosal , I.C. Gerber , Romuald Poteau , Laurent Maron

New Journal of Chemistry, 2015, 39 (10), pp.7703-7715

Article dans une revue hal-01969145v1

Enantiospecific C-H activation using ruthenium nanocatalysts

Céline Taglang , Luis Miguel Martinez-Pietro , Iker Del rosal , Laurent Maron , Romuald Poteau et al.

Angewandte Chemie International Edition, 2015, 54 (36), pp.10474-10477. ⟨10.1002/anie.201504554⟩

Article dans une revue istex hal-01920824v1

Yttrium Dihydride Cation [YH 2 (THF) 2 ] + n : Aggregate Formation and Reaction with (NNNN)-Type Macrocycles

Stefan Arndt , Mathias Kramer , Waldemar Fegler , Yumiko Nakajima , Iker Del rosal et al.

Organometallics, 2015, 34 (15), pp.3739-3747

Article dans une revue hal-01969418v1
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Surfaces of a Colloidal Iron Nanoparticle in Its Chemical Environment: A DFT Description

Guntram Fischer , Romuald Poteau , Sebastien Lachaize , I.C. Gerber

Langmuir, 2014, 30 (39), pp.11670-11680

Article dans une revue hal-01969502v1
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Chimie théorique : les défis d'une filière de formation à faibles effectifs

Romuald Poteau , Gilberte Chambaud , S. Antonczak

L'Actualité Chimique, 2014, Février-Mars 2014 (382-383), pp.8

Article dans une revue hal-01081737v1

Tin-decorated ruthenium nanoparticles: a way to tune selectivity in hydrogenation reaction

Eric Bonnefille , Fernando Novio , Torsten Gutmann , Romuald Poteau , Pierre Lecante et al.

Nanoscale, 2014, 6 (16), pp.9806-9816. ⟨10.1039/c4nr00791c⟩

Article dans une revue hal-02023203v1
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Ligand-Field Theory-Based Analysis of the Adsorption Properties of Ruthenium Nanoparticles

Iker Del rosal , Maxime Mercy , I.C. Gerber , Romuald Poteau

ACS Nano, 2013, ⟨10.1021/nn403364p⟩

Article dans une revue hal-02366322v1

Dinuclear gold(I) and gold(III) complexes involving di(N-heterocyclic carbene) ligands – Synthesis, characterization and DFT studies

Catherine Hemmert , Romuald Poteau , Manon Laurent , Heinz Gornitzka

Journal of Organometallic Chemistry, 2013, 745-746, pp.242-250. ⟨10.1016/j.jorganchem.2013.07.082⟩

Article dans une revue istex hal-02907998v1

Investigation of the surface chemistry of phosphine-stabilized ruthenium nanoparticles - an advanced solid-state NMR study

Torsten Gutmann , Eric Bonnefille , Hergen Breitzke , Pierre-Jean Debouttière , Karine Philippot et al.

Physical Chemistry Chemical Physics, 2013, 15 (40), pp.17383-17394. ⟨10.1039/C3CP52927D⟩

Article dans une revue hal-00995693v1

Amide-Functionalized Bis(NHC) Systems: Anion Effect on Gold-Gold Interactions

Catherine Hemmert , Romuald Poteau , François Jean-Baptiste-Dit-Dominique , Paola Ceroni , Giacomo Bergamini et al.

European Journal of Inorganic Chemistry, 2012, 2012 (24), pp.3892-3898. ⟨10.1002/ejic.201200323⟩

Article dans une revue istex hal-02909926v1

Dimeric Gold Bis(carbene) Complexes by Transmetalation in Water

Jérémy Cure , Romuald Poteau , I.C. Gerber , Heinz Gornitzka , Catherine Hemmert

Organometallics, 2012, 31 (2), pp.619-626. ⟨10.1021/om2009183⟩

Article dans une revue hal-02909587v1

DFT calculations of 29Si-NMR chemical shifts in Ru(II) silyl complexes. Searching for trends and accurate values.

Amalia Poblador-Bahamonde , Romuald Poteau , Christophe Raynaud , Odile Eisenstein

Dalton Transactions, 2011, 40 (42), pp.11321 - 11326. ⟨10.1039/C1DT11135C⟩

Article dans une revue hal-00633440v1

Jean-Pierre Daudey, a scientific itinerary

Michel Caffarel , Jean-Paul Malrieu , Romuald Poteau , Alejandro Ramirez-Solis

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 126 (3-4), pp.99-108. ⟨10.1007/s00214-009-0718-6⟩

Article dans une revue istex hal-00866178v1
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Multicentered effective group potentials: ligand-field effects in organometallic clusters and dynamical study of chemical reactivity

Christophe Raynaud , Iker Del rosal , Franck Jolibois , Laurent Maron , Romuald Poteau

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 126 (3-4), pp.151-163. ⟨10.1007/s00214-009-0615-z⟩

Article dans une revue istex hal-00493604v1

Hydrido-Ruthenium Cluster Complexes as Models for Reactive Surface Hydrogen Species of Ruthenium Nanoparticles. Solid-State 2 H NMR and Quantum Chemical Calculations

Torsten Gutmann , Bernadeta Walaszek , Xu Yeping , Maria Wächtler , Iker Del rosal et al.

Journal of the American Chemical Society, 2010, 132 (33), pp.11759-11767. ⟨10.1021/ja104229a⟩

Article dans une revue hal-02350833v1

Evaluation of new thiadiazoles and benzothiazoles as potential radioprotectors : Free radical scavenging activity in vitro and theoretical studies (QSAR, DFT)

Caroline Prouillac , Patricia Vicendo , Jean-Christophe Garrigues , Romuald Poteau , Ghassoub Rima

Free Radical Biology and Medicine, 2009, 46 (8), pp.1139-1148. ⟨10.1016/j.freeradbiomed.2009.01.016⟩

Article dans une revue istex hal-00443809v1

Theoretical proposal for an organometallic route to cis-peptides

Georges Trinquier , Romuald Poteau , Laurent Maron , Bruno Chaudret

New Journal of Chemistry, 2009, 33 (9), pp.1833-1836. ⟨10.1039/B904139G⟩

Article dans une revue istex hal-00835609v1

Propensity for local folding induced by the urea fragment in short-chain oligomers.

Lucile Fischer , Claude Didierjean , Franck Jolibois , Vincent Semetey , Jose Manuel Lozano et al.

Organic & Biomolecular Chemistry, 2008, 6 (14), pp.2596-610. ⟨10.1039/b801139g⟩

Article dans une revue istex hal-00294129v1

Estimating the "Steric clash" at cis peptide bonds

Simon Mathieu , Romuald Poteau , Georges Trinquier

Journal of Physical Chemistry B, 2008, 112 (26), pp.7894-7902. ⟨10.1021/jp711082d⟩

Article dans une revue istex hal-00952040v1

What can we do with an effective group potential?

Yannick Carissan , Fabienne Bessac , Fabienne Alary , Jean-Louis Heully , Romuald Poteau

International Journal of Quantum Chemistry, 2006, 106 (3), pp.727 - 733. ⟨10.1002/qua.20837⟩

Article dans une revue istex hal-01447606v1

Ab initio molecular dynamics simulation of the UV absorption spectrum of β-ionone

Christophe Raynaud , Romuald Poteau , Laurent Maron , Franck Jolibois

Journal of Molecular Structure: THEOCHEM, 2006, 771 (1-3), pp.43-50. ⟨10.1016/j.theochem.2006.03.038⟩

Article dans une revue istex hal-00171228v1

Theoretical Study of Ln(III) Complexes with Polyaza-Aromatic Ligands: Geometries of [LnL(H 2 O) n ] 3+ Complexes and Successes and Failures of TD-DFT

F. Gutierrez , C. Rabbe , Romuald Poteau , J. Daudey

Journal of Physical Chemistry A, 2005, 109 (19), pp.4325-4330. ⟨10.1021/JP044786P⟩

Article dans une revue istex cea-03095749v1

Effective group potentials: a powerful tool for hybrid QM/MM methods?

Fabienne Bessac , Fabienne Alary , Yannick Carissan , Jean-Louis Heully , Jean-Pierre Daudey et al.

Journal of Molecular Structure: THEOCHEM, 2003, 632 (1-3), pp.43 - 59. ⟨10.1016/S0166-1280(03)00287-2⟩

Article dans une revue istex hal-01442316v1
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Monte Carlo ab initio simulation of the absorption spectrum of Na4

Romuald Poteau , Daniel Maynau , Fernand Spiegelmann

Chemical Physics, 1993, 175, pp.289-297. ⟨10.1016/0301-0104(93)85158-5⟩

Article dans une revue istex hal-01757359v1
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Static, statistical, and dynamical properties of small sodium clusters

Romuald Poteau , Daniel Maynau , Jean-Pierre Daudey , Fernand Spiegelman

Zeitschrift für Physik. D, Atoms, molecules and clusters, 1993, 26 (1-4), pp.232 - 235. ⟨10.1007/BF01429154⟩

Article dans une revue istex hal-01755338v1
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Distance-dependent Hückel-type model for the study of sodium clusters

Romuald Poteau , Fernand Spiegelmann

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 1992, 45 (4), pp.1878-1888. ⟨10.1103/PhysRevB.45.1878⟩

Article dans une revue hal-01755301v1

First evidence of colouring food additive fraudulently added in two French “Blue wines”

Chantal Galaup , Véronique Gilard , Romuald Poteau , E. Retailleau , G. Biasini et al.

26th International Symposium on Electroseparation and Liquid Phase-Separation Techniques, Sep 2019, Toulouse, France

Poster de conférence hal-02339488v1