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Romuald Poteau



I am Professor of Physical and Theoretical Chemistry at the [Paul Sabatier University]( of Toulouse, in the[ Laboratory of Physics and Chemistry of Nano-Objets (LPCNO)]( In 1993 I received a PhD in theoretical chemistry from the same university. From 1997 to 1999 I occupied a two-year full-time research position at the CNRS, dedicated to the development of molecular pseudopotentials. In 2002, I obtained the so-called Habilitation à Diriger des Recherches, entitled “Functional chemical groups: actors or spectators?”. Among other responsibilities, I am the current head of the Physical and Chemical Modeling group of this laboratory, since 2007, member of the executive committee of the [NEXT project](, and head of the new NanoX Graduate School of Research in Toulouse. My research interests include Metal clusters and Nanoclusters, Coordination Chemistry and Theoretical Inorganic Chemistry, Peptidomimetic Compounds, Global Optimization Methods, Molecular Pseudopotentials, Spectroscopic Properties of Large Molecules, mainly using DFT methods. These last years, I am attempting to bridging the gap between molecular inorganic chemistry and nanochemistry.


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
Chemical Science, 2022, 13 (44), pp.13046-13059. ⟨10.1039/d2sc04228b⟩
Journal articles hal-04104569v1
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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
Chemistry of Materials, 2022, 34 (7), pp.2931-2944. ⟨10.1021/acs.chemmater.1c03452⟩
Journal articles hal-03644170v1
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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
Chemistry - A European Journal, 2022, 28 (33), pp.e202200383. ⟨10.1002/chem.202200383⟩
Journal articles hal-03643372v2
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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⟩
Journal articles 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
JACS Au, 2021, 1 (2), pp.187-200. ⟨10.1021/jacsau.0c00062⟩
Journal articles hal-03129914v1
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Bimetallic RuNi nanoparticles as catalysts for upgrading biomass

Miquel Cardona-Farreny , Pierre Lecante , Jerome Esvan , Chiara Dinoi , Iker Del rosal
Green Chemistry, 2021, 23 (21), pp.8480-8500. ⟨10.1039/D1GC02154K⟩
Journal articles 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
Catalysis Science & Technology, 2021, 11 (13), pp.4509-4520. ⟨10.1039/d0cy02476g⟩
Journal articles hal-04222858v1

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
Catalysis Science & Technology, 2020, 10 (14), pp.4673-4683. ⟨10.1039/D0CY00540A⟩
Journal articles hal-02904642v1
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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
Applied Catalysis B: Environmental, 2020, 278, pp.119288-119301. ⟨10.1016/j.apcatb.2020.119288⟩
Journal articles 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
Chemistry of Materials, 2020, 32 (6), pp.2365-2378. ⟨10.1021/acs.chemmater.9b04737⟩
Journal articles hal-02541912v1
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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
Chemical Communications, 2020, 56 (29), pp.4059-4062. ⟨10.1039/d0cc00442a⟩
Journal articles hal-02569549v1
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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
Chemistry - A European Journal, 2020, 26, pp.4988-4996. ⟨10.1002/chem.201905651⟩
Journal articles 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
Journal of Physical Chemistry C, 2020, 124 (51), pp.28026-28037. ⟨10.1021/acs.jpcc.0c06862⟩
Journal articles hal-03117227v1
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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
Nanoscale, 2019, 11 (19), pp.9392-9409. ⟨10.1039/c9nr00391f⟩
Journal articles hal-02131929v1
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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⟩
Journal articles hal-02388707v1

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

Chantal Galaup , L. Auriel , J. Dubs , C. Dehoux , Véronique Gilard
European Food Research and Technology, 2019, 245 (8), pp.1777-1782. ⟨10.1007/s00217-019-03295-z⟩
Journal articles hal-02339233v1

Ultrathin Gold Nanowires with the Polytetrahedral Structure of Bulk Manganese

Jorge Vargas , Valeri Petkov , El Said A. Nouh , Raj-Kumar Ramamoorthy , Lise-Marie Lacroix
ACS Nano, 2018, 12 (9), pp.9521-9531. ⟨10.1021/acsnano.8b05036⟩
Journal articles 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⟩
Journal articles hal-02131734v1

Simple electron donor molecules based on triphenylamine and carbazole derivatives

Marie Bélières , Valérie Sartor , Paul-Louis Fabre , Romuald Poteau , Guillaume Bordeau
Dyes and Pigments, 2018, 153, pp.275-283. ⟨10.1016/j.dyepig.2018.02.022⟩
Journal articles hal-02194915v1
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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
ChemCatChem, 2018, 10 (19), pp.4243-4247. ⟨10.1002/cctc.201801022⟩
Journal articles hal-02296026v1

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

Jordi Creus , Samuel Drouet , S. Surinach , Pierre Lecante , Vincent Collière
ACS Catalysis, 2018, 8, pp.11094-11102. ⟨10.1021/acscatal.8b03053⟩
Journal articles hal-01954374v1
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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⟩
Journal articles hal-01961183v1
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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
Chemical Science, 2017, 8 (4), pp.2931-2941. ⟨10.1039/C6SC05551F⟩
Journal articles hal-01940898v1
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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
Materials Horizons, 2017, 4 (3), pp.487-492. ⟨10.1039/c6mh00419a⟩
Journal articles hal-01552606v1
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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
Langmuir, 2017, 33 (22), pp.5456-5463. ⟨10.1021/acs.langmuir.7b00477⟩
Journal articles hal-01799435v1

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
Journal articles hal-01960027v1

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
Organometallics, 2015, 34 (15), pp.3739-3747
Journal articles hal-01969418v1

Enantiospecific C-H activation using ruthenium nanocatalysts

Céline Taglang , Luis Miguel Martinez-Pietro , Iker Del rosal , Laurent Maron , Romuald Poteau
Angewandte Chemie International Edition, 2015, 54 (36), pp.10474-10477. ⟨10.1002/anie.201504554⟩
Journal articles hal-01920824v1
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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
Journal articles hal-01969145v1
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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
Journal of Physical Chemistry C, 2015, 119 (8), pp.4422-4430. ⟨10.1021/acs.jpcc.5b00242⟩
Journal articles hal-02020268v1
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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
Journal articles hal-01081737v1

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

Eric Bonnefille , Fernando Novio , Torsten Gutmann , Romuald Poteau , Pierre Lecante
Nanoscale, 2014, 6 (16), pp.9806-9816. ⟨10.1039/c4nr00791c⟩
Journal articles hal-02023203v1
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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
Journal articles hal-01969502v1

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
Physical Chemistry Chemical Physics, 2013, 15 (40), pp.17383-17394. ⟨10.1039/C3CP52927D⟩
Journal articles hal-00995693v1
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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⟩
Journal articles 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⟩
Journal articles hal-02907998v1

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⟩
Journal articles hal-02909587v1

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

Catherine Hemmert , Romuald Poteau , François Jean-Baptiste-Dit-Dominique , Paola Ceroni , Giacomo Bergamini
European Journal of Inorganic Chemistry, 2012, 2012 (24), pp.3892-3898. ⟨10.1002/ejic.201200323⟩
Journal articles hal-02909926v1

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⟩
Journal articles hal-00633440v1

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
Journal of the American Chemical Society, 2010, 132 (33), pp.11759-11767. ⟨10.1021/ja104229a⟩
Journal articles hal-02350833v1

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⟩
Journal articles 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⟩
Journal articles hal-00493604v1

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⟩
Journal articles hal-00835609v1

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

C. Prouillac , Patricia Vicendo , Jean-Christophe Garrigues , Romuald Poteau , G. Rima
Free Radical Biology and Medicine, 2009, 46, pp.1139-1148
Journal articles hal-00443809v1

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⟩
Journal articles hal-00952040v1

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

Lucile Fischer , Claude Didierjean , Franck Jolibois , Vincent Semetey , Jose Manuel Lozano
Organic & Biomolecular Chemistry, 2008, 6 (14), pp.2596-610. ⟨10.1039/b801139g⟩
Journal articles hal-00294129v1

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⟩
Journal articles hal-00171228v1

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⟩
Journal articles hal-01447606v1

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⟩
Journal articles 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
Journal of Molecular Structure: THEOCHEM, 2003, 632 (1-3), pp.43 - 59. ⟨10.1016/S0166-1280(03)00287-2⟩
Journal articles hal-01442316v1
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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⟩
Journal articles hal-01755338v1
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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⟩
Journal articles hal-01757359v1
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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⟩
Journal articles 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
26th International Symposium on Electroseparation and Liquid Phase-Separation Techniques, Sep 2019, Toulouse, France
Conference poster hal-02339488v1