Auguste TETENOIRE

Chercheur post doctoral à l'EPFL
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Présentation

RESEARCH PROFILE

updated 19/02/2026

  • Research interests

    • Gas/Surface interactions
    • Photo-induced reactions
    • Heterogeneous catalysis
    • Electrocatalysis
    • Condensed matter
    • Nanoparticles
  • Methods

    • Density Functional Theory
    • Density Functional Tight Binding
    • Machine Learning Interatomic Potential
    • ab-initio Molecular Dynamics and non-adiabatic AIMD
    • Minimum Energy Path research for reactivity
  • 7 published papers (5 as first author), 1 submitted and 4 in preparation

  • 2 Funding obtained

  • 12 oral presentations at workshops/conferences and 6 invited seminars

  • 6 poster presentations at workshops/conferences

I also participated to scientific diffusion events such as: Science festival, or Maths-club in high school, déclic, comptoirs des sciences.

INVITED SEMINARS:

  1. Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB) Bordeaux, France, October 14, 2025 ”Modeling physico-chemical properties: choosing the appropriated tool according to the scale”
  2. Laboratoire de Physique de l’école Normale Supérieure (LPENS-micromega) Paris, France, November 21, 2024 ”Simulation of the photoinduced reaction of CO oxidation on Ru(0001)”
  3. Laboratoire de Chimie et Biochimie Computationnelles (LCBC-EPFL) Lausanne, Switzerland, October 22, 2024 ”Modeling reactivity of molecules on metal surfaces”
  4. Laboratoire de physique des Atomes, Lasers et Molécules (PhLAM) Lille, France, July 4, 2024 ”Toward large computational cell: application of DFTB parametrized method for molecules on metal surfaces”
  5. Institut Charles Gerhardt (ICGM) Montpellier, France, 8 March 8, 2024 ”Modeling reactivity of molecules on metal surfaces”
  6. Institut des Sciences Moleculaire (ISM) Bordeaux, France, December 1, 2023 ”Dynamics of the Photo-induced desorption and oxidation of CO on Ru(0001) with different (O,CO) coverages” and ”Spectroscopic and computational investigation of the grafting of calix[4]arenes on gold nanorods”

ORGANIZATION OF EVENTS

  1. ThéMoSiA Prospect ”Means of calculation” , volunteer member in the organization of the event in Marseille, (France), 20-21 November 2025
  2. The Atomic Simulation Environment: Integration into Wider Community Projects , Co-organization of the CECAM workshop in Mainz, (Germany), 15-19 June 2026

REVIEWER ACTIVITIES

  • Wiley
    • Advanced energy materials
    • Solar RRL
  • Elsevier
    • Materials science & engineering
  • Royal Society of Chemistry
    • PCCP
  • American Physical Society– Physical Review Applied
    • Physical Review B

BIO

Updated 16/02/2026

I am born in France's Landes region, then I moved to Bordeaux at 17 to study chemistry at the University of Bordeaux.

I completed my Bachelor's in Chemistry (2013 to 2016) to pursue with an International Master in Physical-Chemistry and Chemical-Physics (PCCP) at Bordeaux university, and graduated in 2018.

During my master, I did an internship with Fabio Busnengo at the IFIR (Instituto de Física de Rosario) in Rosario, Argentina in simulating supersonic beam experiment of CH4 colliding with Ir(111) surface.

Thanks to the Transborder Laboratory (LTCQuantumChemPhys), I subsequently pursued in a PhD in Donostia-San Sebastian, Spain, under the supervision of Maite Alducin and Iñaki Juaristi, focusing on gas/solid interfaces.

In March 2023, I completed my PhD entitled "Dynamics of the photo-induced desorption and oxidation of CO on Ru(0001) with different (O, CO) coverages". My thesis explored CO and atomic O adsorption on the surface of Ru(0001) for various coverages, using Density Functional Theory (DFT) method and ab-initio molecular dynamics including electronic friction (AIMDEF). I also developed a Neural Network Potential Energy Surface (NNPES) to enhance molecular dynamic calculations.

In April 2023, I started a postdoctoral position at the Institut de Sciences Chimiques de Rennes (ISCR) in the CTI team, collaborating with Arnaud Fihey and Mikaël Kepenekian on simulating electrochemical processes on Au nanoparticles and carbon substrates.

In continuation to this post-doc I worked with Benoît Coasne (LIPhy) and Mikaël Kepenekian on a microkinetic reactor model to perform simulation of water gas shift on Mo5N6 material synthesized by Franck Tessier and Stephane Cordier at ISCR.

In April 2025, I moved to Lausanne to start a post-doc with Ursula Röthlisberger at LCBC lab at EPFL. There, I start implementing DFTB+ code to the MiMiC framework for QM/MM calculation. In parallel I participate to the simulation of solar cell devices (also performed in the group of U. Röthlisberger) using machine learning interatomic potential approach.

Yet (2026), I directed one M2 student internship and gave practical classes in General chemistry, and lectures in Atomistic, Crystallography, and Chemistry in solution (accessible in the section Teaching), and practical classes on Atomistic simulation.


Compétences

DFT MLFF/MLIP Density Functional Tight Binding Nudged Elastic Band AIMD Molecular Dynamics

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Publications

Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence

Konstantinos Vogiatzis , Clémence Corminboeuf , Ainara Nova , Kjell Jorner , Johannes Kästner et al.

Journal of the American Chemical Society, 2026, ⟨10.1021/jacs.5c17786⟩

Article dans une revue hal-05522939v1

Understanding the Photoinduced Desorption and Oxidation of CO on Ru(0001) Using a Neural Network Potential Energy Surface

Ivan Žugec , Auguste Tetenoire , Alberto Muzas , Yaolong Zhang , Bin Jiang et al. Article dans une revue hal-04573353v1
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Multipodal Au–C grafting of calix[4]arene molecules on gold nanorods

Auguste Tetenoire , Anna Omelchuk , Volodymyr Malytskyi , Ivan Jabin , Victor Lepeintre et al.

Chemical Science, 2024, 15 (36), pp.14677-14684. ⟨10.1039/D4SC02355B⟩

Article dans une revue hal-04673326v1

Disentangling the role of electrons and phonons in the photoinduced CO desorption and CO oxidation on (O,CO)-Ru(0001)

Auguste Tetenoire , J. Iñaki Juaristi , Maite Alducin

Frontiers in Chemistry, 2023, 11, ⟨10.3389/fchem.2023.1235176⟩

Article dans une revue hal-04384995v1

Photoinduced CO Desorption Dominates over Oxidation on Different O + CO Covered Ru(0001) Surfaces

Auguste Tetenoire , J. Iñaki Juaristi , Maite Alducin

Journal of Physical Chemistry C, 2023, 127 (21), pp.10087-10096. ⟨10.1021/acs.jpcc.3c01192⟩

Article dans une revue hal-04384987v1

Why Ultrafast Photoinduced CO Desorption Dominates over Oxidation on Ru(0001)

Auguste Tetenoire , Christopher Ehlert , J. Juaristi , Peter Saalfrank , M. Alducin

Journal of Physical Chemistry Letters, 2022, 13 (36), pp.8516-8521. ⟨10.1021/acs.jpclett.2c02327⟩

Article dans une revue hal-04385001v1

Insights into the Coadsorption and Reactivity of O and CO on Ru(0001) and Their Coverage Dependence

Auguste Tetenoire , J. Iñaki Juaristi , Maite Alducin

Journal of Physical Chemistry C, 2021, 125 (23), pp.12614-12627. ⟨10.1021/acs.jpcc.1c01618⟩

Article dans une revue hal-04385005v1

Long-Time Scale Molecular Dynamics of Large-Scale Simulations Enhanced by Machine Learning of Hydroxylated Tin Oxide with Additives for Solar Cell Devices

Auguste Tetenoire , Andrea Vezzosi , Virginia Carnevali , Ursula Rothlisberger

SusML: Towards sustainable exploration of chemical spaces with machine learning, Sep 2025, Dresden, Germany

Communication dans un congrès hal-05512658v1

Hardware and research options

Auguste Tetenoire

Prospect Meeting 2025: “Means of calculation”, Nov 2025, Marseille, France

Communication dans un congrès hal-05512662v1

Multipodal Au–C grafting of calix[4]arene molecules on gold nanorods

Auguste Tetenoire , Arnaud Fihey , Mikaël Kepenekian , Corinne Lagrost

Rencontre Division Chimie-Physique 2025, Sep 2025, Aussois, France

Communication dans un congrès hal-05512650v1

Multipodal Au–C grafting of calix[4]arene molecules on gold nanorods

Auguste Tetenoire , Arnaud Fihey , Corinne Lagrost , Mikaël Kepenekian

Gold 2025, May 2025, Donostia San Sebastian, Spain

Communication dans un congrès hal-05081047v1

Simulation of photoinduced reaction of CO oxidation on Ru(0001)

Auguste Tetenoire , J. Iñaki Juaristi , Maite Alducin

International Conference on Theoretical Aspects of Catalysis (ICTAC), Sep 2024, Seville, Spain

Communication dans un congrès hal-05512635v1

Covalent anchoring of macrocycles on metallic nanoparticles for electrocatalysis

Mikaël Kepenekian , Auguste Tetenoire , Arnaud Fihey , Corinne Lagrost

MATSUS Spring 2025 Conference, Mar 2025, Sevilla, Spain. ⟨10.29363/nanoge.matsusspring.2025.197⟩

Communication dans un congrès hal-05025062v1

Covalent anchoring of macrocycles on gold nanorods

Auguste Tetenoire , Arnaud Fihey , Yann R. Leroux , Anna Omelchuk , Corinne Lagrost et al.

MRS Fall meeting 2023, Nov 2023, Boston (MA), United States

Communication dans un congrès hal-04323346v1

Spectroscopic and computational investigation of the grafting of calix[4]arenes on gold nanorods

Auguste Tetenoire , Arnaud Fihey , Mikaël Kepenekian , Corinne Lagrost

GDR Or-Nano/ Plasmonique active, Oct 2023, Strasboug, France

Communication dans un congrès hal-05512629v1

Réactions photo-induites d’oxydation et de désorption de CO sur une surface de Ru(0001)

Auguste Tetenoire , Maite Alducin , J. Iñaki Juaristi

Rencontre des Chimistes Théoriciens Francophones (RCTF), Jun 2022, Bordeaux, France

Communication dans un congrès hal-05503824v1

CO oxidation on Ru(0001): unraveling the changes in molecular orbitals

Auguste Tetenoire , J. Iñaki Juaristi , Maite Alducin

PCCP Workshop, Jun 2022, Bordeaux, France

Communication dans un congrès hal-05512621v1

Classical trajectory study of CH4 scattering and sticking on Ir(111): Effect of the angle of incidence

Auguste Tetenoire , Heriberto Fabio Busnengo

PCCP Workshop, Jun 2018, Bordeaux, France

Communication dans un congrès hal-05512610v1

Photo-induced oxidation and desorption of CO on Ru(0001)

Auguste Tetenoire , Iñaki Juaristi , Maite Alducin

APS March Meeting, 2023, Harvard, United States

Communication dans un congrès hal-04385018v1
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Long-Time Scale Molecular Dynamics of Large-Scale Simulations Enhanced by Machine Learning of Hydroxylated Tin Oxide with Additives for Solar Cell Devices

Auguste Tetenoire , Andrea Vezzosi , Virginia Carnevali , Ursula Rothlisberger

Psi-k 2025, Aug 2025, Lausanne, Switzerland

Poster de conférence hal-05513182v1
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Long-Time Scale Molecular Dynamics of Large-Scale Simulations Enhanced by Machine Learning of Hydroxylated Tin Oxide with Additives for Solar Cell Devices

Auguste Tetenoire , Andrea Vezzosi , Virginia Carnevali , Ursula Rothlisberger

Swiss Chemical Society Fall, Sep 2025, Zurich, Switzerland

Poster de conférence hal-05513186v1
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Characterization with Raman spectroscopy of functionalized gold nanorod surface

Auguste Tetenoire , Anna Omelchuk , V Malytskyi , I Jabin , V Lepeintre et al.

International Conference on Theoretical Aspects of Catalysis (ICTAC), Sep 2024, Seville, Spain

Poster de conférence hal-05513158v1
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Understanding the Photoinduced Desorption and Oxidation of CO on Ru(0001) Using a Neural Network Potential Energy Surface

Ivan Žugec , Auguste Tetenoire , J. Iñaki Juaristi , Maite Alducin

Advances in catalytic reactivity simulations under operando conditions (CECAM Workshop), Oct 2024, Varigotti, Italy

Poster de conférence hal-05513171v1
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Why Ultrafast Photoinduces CO desorption Dominates Over Oxidation on Ru(0001)

Auguste Tetenoire , J. Iñaki Juaristi , Christopher Ehlert , Peter Saalfrank , Maite Alducin

Théorie, Modélisation et Simulations (JTMS), Oct 2022, Rennes, France

Poster de conférence hal-05513142v1
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Femtosecond laser pulses induce oxidation of carbon monoxide in a ruthenium surface: A theoretical study

Auguste Tetenoire , J. Iñaki Juaristi , Maite Alducin

Gordon Research Conference on Dynamics at Surfaces, Jul 2019, Newport, United States

Poster de conférence hal-05513130v1