Carine Clavaguéra Directrice de Recherche CNRS

Identifiants chercheurs

IdHAL :

carine-clavaguera

ORCID :

0000-0001-5531-2333

IdRef :

074453289

VIAF :

204769525

Présentation

Chimiste théoricienne, je suis spécialiste de développement de champs de forces polarisables pour la spectroscopie vibrationnnelle. Je m’intéresse aussi à l’application de la chimie théorique (chimie quantique, analyses topologiques, simulation de dynamique moléculaire) à divers domaines. Mes thématiques principales de recherche portent sur la réactivité chimique des complexes de lanthanides, la caractérisation physico-chimique de processus en phase gazeuse et interprétation de spectres IRMPD, le rôle des effets de polarisation dans les processus de solvatation et l’étude de nanoparticules métalliques et de leur réactivité chimique sous rayonnement ionisant.

Je réalise mes travaux de recherche à l’Institut de Chimie Physique au sein du groupe scientifique ThéoSim.

Publications

Article dans une revue (92)

Modeling the Vibrational Circular Dichroism Spectroscopy of Phenylcyclohexanediol Solvated in Dimethyl Sulfoxide Using Polarizable Molecular Dynamics Emeline Boyer,Lou D’haese,Jessica Bowles,Sascha Jähnigen,Katia Le Barbu-Debuset al. Journal of Physical Chemistry B, 2026, ⟨10.1021/acs.jpcb.5c05306⟩ Article dans une revue hal-05451847v1
Oxidation products of S-Adenosyl methionine probed by IRMPD spectroscopy: unraveling the protective effects on oxidative stress Jean-Xavier Bardaud,Yining Jiang,Carine Clavaguera,Chantal Houée-Levin,Giel Berdenet al. Chemrxiv, 2026, ⟨10.26434/chemrxiv-2026-s375p⟩ Article dans une revue hal-05581186v1
Polarizable models for selected Endocrine Disrupting Chemicals and their hosts Anna Mazurek,Valentin Thirion,Lukasz Szeleszczuk,Jean-Philip Piquemal,Carine Clavagueraet al. Journal of Computational Biophysics and Chemistry, 2025, ⟨10.1142/S273741652640003X⟩ Article dans une revue hal-05324665v2
Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics‐Informed Machine Learning Potential and Particle Swarm Optimization Raphaël Vangheluwe,Carine Clavaguéra,Minh‐tue Truong,Dominik Domin,Huy Cong Phamet al. ChemPhysChem, 2025, 26 (19), ⟨10.1002/cphc.202500268⟩ Article dans une revue hal-05355623v1
Addressing molecular geometry on dense gold nanoparticle substrates by two-color sum-frequency generation spectroscopy combined with DFT calculations Grégory Barbillon,Christophe Humbert,Carine Clavaguéra,Audrey Gayral,Lidia Martínezet al. Applied Surface Science, 2025, 683, pp.161817. ⟨10.1016/j.apsusc.2024.161817⟩ Article dans une revue hal-04796902v1
Unravelling the structure of one‐electron oxidation products of model peptide backbones containing methionine by IRMPD spectroscopy:the effect of the neighbouring groups Yining Jiang,Carine Clavaguera,Marc Lecouvey,Chantal Houée-Levin,Jonathan Martenset al. ChemPhysChem, 2024, ⟨10.1002/cphc.202400918⟩ Article dans une revue hal-04785453v1
Both experimental and molecular dynamics approaches highlight the central role of interfacial water for radical production by irradiated gold nanoparticles Emilie Brun,Rika Tandiana,Manon Gilles,Yannis Cheref,Nguyen-Thi Van-Oanhet al. Journal of Physics B: Atomic, Molecular and Optical Physics, 2024, 57 (6), pp.065002. ⟨10.1088/1361-6455/ad2e28⟩ Article dans une revue hal-04688822v1
Enhanced Photocatalytic Activity of Surface-Modified TiO2 with Bimetallic AuPd Nanoalloys for Hydrogen Generation Ana Andrea Méndez-Medrano,Daniel Bahena-Uribe,Diana Dragoe,Carine Clavaguéra,Christophe Colbeau-Justinet al. Solar RRL, 2024, 8 (13), pp.2400106. ⟨10.1002/solr.202400106⟩ Article dans une revue hal-04679858v1
Role of Oxide-Derived Cu on the Initial Elementary Reaction Intermediate During Catalytic CO&lt;sub&gt;2&lt;/sub&gt; Reduction Zhiwen Jiang,Carine Clavaguéra,Sergey A Denisov,Jun Ma,Mehran Mostafavi Journal of the American Chemical Society, 2024, 146 (44), pp.30164 - 30173. ⟨10.1021/jacs.4c08603⟩ Article dans une revue hal-04902802v2
Vibrational circular dichroism spectroscopy with a classical polarizable force field: alanine in the gas and condensed phases Jessica Bowles,Sascha Jähnigen,Federica Agostini,Rodolphe Vuilleumier,Anne Zehnackeret al. ChemPhysChem, 2024, 25 (8), pp.e202300982. ⟨10.1002/cphc.202300982⟩ Article dans une revue hal-04489317v1
Use of Gaussian Type Functions for Describing Fast Ion-Matter Irradiation with Time-Dependent Density Functional Theory Rika Tandiana,Karwan Ali Omar,Eleonora Luppi,Fabien Cailliez,Nguyen-Thi Van-Oanhet al. Journal of Chemical Theory and Computation, 2023, 19 (21), pp.7740-7752. ⟨10.1021/acs.jctc.3c00656⟩ Article dans une revue hal-04298900v1
Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches Karwan Omar,Feven Korsaye,Rika Tandiana,Damien Tolu,Jean Devierset al. The European Physical Journal. Special Topics, 2023, Ultrafast Phenomena from attosecond to picosecond timescales: theory and experiments, 232 (13), pp.2167-2193. ⟨10.1140/epjs/s11734-023-00905-6⟩ Article dans une revue (article de synthèse) hal-04167356v1
OH radical‐induced oxidation in nucleosides and nucleotides unraveled by tandem mass spectrometry and IRMPD spectroscopy Yining Jiang,Carine Clavaguéra,Suvasthika Indrajith,Chantal Houee Levin,Giel Berdenet al. ChemPhysChem, 2023, ⟨10.1002/cphc.202300534⟩ Article dans une revue hal-04209119v1
Influence of the environment on the infrared spectrum of alanine: an effective modes analysis Jessica Bowles,Sascha Jähnigen,Rodolphe Vuilleumier,Florent Calvo,Carine Clavaguéraet al. The Journal of Chemical Physics, 2023, 158, pp.094305. ⟨10.1063/5.0135608⟩ Article dans une revue hal-04055173v1
Structure and Bonding Patterns in Heterometallic Organometallics with Short and Rare Ln-Pd Distances Valeriu Cemortan,Thomas Simler,Jules Moutet,Arnaud Jaoul,Carine Clavaguéraet al. Chemical Science, 2023, 14 (10), pp.2676-2685. ⟨10.1039/D2SC06933D⟩ Article dans une revue hal-04055179v1
Direct time-resolved observation of surface-bound carbon dioxide radical anions on metallic nanocatalysts Zhiwen Jiang,Carine Clavaguéra,Changjiang Hu,Sergey A Denisov,Shuning Shenet al. Nature Communications, 2023, 14 (1), pp.7116. ⟨10.1038/s41467-023-42936-6⟩ Article dans une revue hal-04272389v1
A consistent picture of phosphate-divalent cation binding from models with implicit and explicit electronic polarization Julie Puyo-Fourtine,Marie Juillé,Jérôme Hénin,Carine Clavaguéra,Elise Duboué-Dijon Journal of Physical Chemistry B, 2022, 126 (22), pp.4022-4034. ⟨10.1021/acs.jpcb.2c01158⟩ Article dans une revue hal-03677547v1
In-depth theoretical understanding of the chemical interaction of aromatic compounds with a gold nanoparticle Rika Tandiana,Cécile Sicard-Roselli,Nguyen-Thi Van-Oanh,Stephan Steinmann,Carine Clavaguéra Physical Chemistry Chemical Physics, 2022, 24, pp.25327. ⟨10.1039/d2cp02654f⟩ Article dans une revue hal-04055161v1
Final Products of One-Electron Oxidation of Cyclic Dipeptides Containing Methionine Investigated by IRMPD Spectroscopy: Does the Free Radical Choose the Final Compound? Yining Jiang,Suvasthika Indrajith,Ariel Francis Perez Mellor,Thomas Bürgi,Marc Lecouveyet al. Journal of Physical Chemistry B, 2022, 126 (48), pp.10055-10068. ⟨10.1021/acs.jpcb.2c06541⟩ Article dans une revue hal-04089741v1
Interaction between organic molecules and a gold nanoparticle: a quantum chemical topological analysis Rika Tandiana,Nguyen-Thi Van-Oanh,Carine Clavaguéra Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (8), pp.118. ⟨10.1007/s00214-021-02821-1⟩ Article dans une revue hal-03321641v1
Bis-Cyclooctatetraenyl Thulium(II): Highly Reducing Lanthanide Sandwich Single-Molecule Magnets Jules Moutet,Jules Schleinitz,Leo La Droitte,Maxime Tricoire,Fabrice Pointillartet al. Angewandte Chemie International Edition, 2021, 60 (11), pp.6042-6046. ⟨10.1002/anie.202015428⟩ Article dans une revue hal-03163652v1
Reliability and performances of real-time time-dependent auxiliary density functional theory Rika Tandiana,Carine Clavaguéra,Karim Hasnaoui,Jesús Naín Pedroza-Montero,Aurélien de La Lande Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2021, 140 (9), ⟨10.1007/s00214-021-02819-9⟩ Article dans une revue hal-03449111v1
Probing the structural properties of the water solvation shell around gold nanoparticles: A computational study Rika Tandiana,Emilie Brun,Cécile Sicard-Roselli,Dominik Domin,Nguyen-Thi Van-Oanhet al. The Journal of Chemical Physics, 2021, 154 (4), pp.044706. ⟨10.1063/5.0037551⟩ Article dans une revue hal-03322216v1
Manifolds of low energy structures for a magic number of hydrated sulfate : SO 4 2− (H 2 O) 24 Carine Clavaguéra,Florian Thaunay,Gilles Ohanessian Physical Chemistry Chemical Physics, 2021, 23, pp.24428-24438. ⟨10.1039/D1CP03123F⟩ Article dans une revue hal-03430084v1
Atom economical coupling of benzophenone and N-heterocyclic aromatics with SmI 2 Arnaud Jaoul,Yan Yang,Nicolas Casaretto,Carine Clavaguéra,Laurent Maronet al. Chemical Communications, 2020, ⟨10.1039/D0CC05164K⟩ Article dans une revue hal-02941564v1
Assessing Cluster Models of Solvation for the Description of Vibrational Circular Dichroism Spectra: Synergy between Static and Dynamic Approaches Katia Le Barbu-Debus,Jessica Bowles,Sascha Jähnigen,Carine Clavaguéra,Florent Calvoet al. Physical Chemistry Chemical Physics, 2020, 22 (45), pp.26047-26068. ⟨10.1039/D0CP03869E⟩ Article dans une revue hal-03014777v1
Reversible electron transfer in organolanthanide chemistry Arnaud Jaoul,Maxime Tricoire,Jules Moutet,Marie Cordier,Carine Clavagueraet al. Chemistry Squared, 2019, 3, pp.1. ⟨10.28954/2019.csq.06.001⟩ Article dans une revue hal-02263516v1
Vibrational spectroscopy of deprotonated peptides containing an acidic side chain Edith Nicol,Carine Clavaguéra,Gilles Ohanessian International Journal of Mass Spectrometry, 2019, 435 (8), pp.42 - 50. ⟨10.1016/j.ijms.2018.10.006⟩ Article dans une revue hal-02161605v1
Infrared Spectra of Deprotonated Dicarboxylic Acids: IRMPD Spectroscopy and Empirical Valence‐Bond Modeling Florian Thaunay,Florent Calvo,Edith Nicol,Gilles Ohanessian,Carine Clavaguéra ChemPhysChem, 2019, 20 (6), pp.803-814. ⟨10.1002/cphc.201800947⟩ Article dans une revue hal-02161622v1
Lanthanidocenes: Synthesis, Structure, and Bonding of Linear Sandwich Complexes of Lanthanides Mathieu Xemard,Sebastien Zimmer,Marie Cordier,Violaine Goudy,Louis Ricardet al. Journal of the American Chemical Society, 2018, 140 (43), pp.14433-14439. ⟨10.1021/jacs.8b09081⟩ Article dans une revue hal-01999492v1
Strategy for Modeling the Infrared Spectra of Ion-Containing Water Drops Florian Thaunay,Chandramohan Jana,Carine Clavaguéra,Gilles Ohanessian Journal of Physical Chemistry A, 2018, 122 (3), pp.832-842. ⟨10.1021/acs.jpca.7b10554⟩ Article dans une revue hal-02161555v1
Preventing iron( II ) precipitation in aqueous systems using polyacrylic acid some molecular insights Pierre-Arnaud Artola,Bernard Rousseau,Carine Clavaguera,Marion Roy,Dominique Youet al. Physical Chemistry Chemical Physics, 2018, 20, pp.18056-18065. ⟨10.1039/c7cp02743e⟩ Article dans une revue cea-02418710v1
Small molecule activation with divalent samarium triflate: a synergistic effort to cleave O2 Mathieu Xemard,Marie Cordier,Elisa Louyriac,Laurent Maron,Carine Clavagueraet al. Dalton Transactions, 2018, 47 (28), pp.9226-9230. ⟨10.1039/c8dt02196a⟩ Article dans une revue hal-01999446v1
AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms Xiaojing Wu,Carine Clavaguera,Louis Lagardère,Jean-Philip Piquemal,Aurélien de la Lande Journal of Chemical Theory and Computation, 2018, 14 (5), pp.2705-2720. ⟨10.1021/acs.jctc.7b01128⟩ Article dans une revue hal-02126731v1
Hydration of the sulfate dianion in size-selected water clusters: From SO42−(H2O)9 to SO42−(H2O)13 Florian Thaunay,Ayah A Hassan,Richard J Cooper,Evan R Williams,Carine Clavagueraet al. International Journal of Mass Spectrometry, 2017, 418, pp.15-23. ⟨10.1016/j.ijms.2017.01.005⟩ Article dans une revue hal-01999955v1
Simulating Electron Dynamics in Polarizable Environments Xiaojing Wu,Jean-Marie Teuler,Fabien Cailliez,Carine Clavaguéra,Dennis Salahubet al. Journal of Chemical Theory and Computation, 2017, 13 (9), pp.3985-4002. ⟨10.1021/acs.jctc.7b00251⟩ Article dans une revue hal-04032498v1
Divalent Thulium Triflate: A Structural and Spectroscopic Study Mathieu Xémard,Arnaud Jaoul,Marie Cordier,Florian Molton,Olivier Cadoret al. Angewandte Chemie, 2017, 129 (15), pp.4330-4335. ⟨10.1002/ange.201700576⟩ Article dans une revue hal-04727095v1
Dynamics of ions in a water drop using the AMOEBA polarizable force field Florian Thaunay,Gilles Ohanessian,Carine Clavaguera Chemical Physics Letters, 2017, 671, pp.131-137. ⟨10.1016/j.cplett.2017.01.024⟩ Article dans une revue hal-01999944v1
Back Cover: Divalent Thulium Triflate: A Structural and Spectroscopic Study (Angew. Chem. Int. Ed. 15/2017) Mathieu Xemard,Arnaud Jaoul,Marie Cordier,Florian Molton,Olivier Cadoret al. Angewandte Chemie International Edition, 2017, 56 (15), pp.4362-4362. ⟨10.1002/anie.201702038⟩ Article dans une revue hal-02412428v1
Electronic Structures of Mono-Oxidized Copper and Nickel Phosphasalen Complexes Irene Mustieles marín,Thibault Cheisson,Rohit Singh-Chauhan,Christian Herrero,Marie Cordieret al. Chemistry - A European Journal, 2017, 23 (71), pp.17940-17953. ⟨10.1002/chem.201703390⟩ Article dans une revue hal-01999545v1
Reductive Disproportionation of CO2 with Bulky Divalent Samarium Complexes Mathieu Xemard,Violaine Goudy,Augustin Braun,Maxime Tricoire,Marie Cordieret al. Organometallics, 2017, 36 (23), pp.4660--4668. ⟨10.1021/acs.organomet.7b00630⟩ Article dans une revue hal-01961152v1
Assessment of Density Functionals for Computing Thermodynamic Properties of Lanthanide Complexes Arnaud Jaoul,Grégory Nocton,Carine Clavaguera ChemPhysChem, 2017, 18 (19), pp.2688-2696. ⟨10.1002/cphc.201700629⟩ Article dans une revue hal-01999557v1
Divalent Thulium Triflate: A Structural and Spectroscopic Study Mathieu Xémard,Arnaud Jaoul,Marie Cordier,Florian Molton,Olivier Cadoret al. Angewandte Chemie International Edition, 2017, 56 (15), pp.4330-4335. ⟨10.1002/anie.201700576⟩ Article dans une revue hal-01501269v1
Tuning the Stability of Pd(IV) Intermediates Using a Redox Non-innocent Ligand Combined with an Organolanthanide Fragment Violaine Goudy,Arnaud Jaoul,Marie Cordier,Carine Clavaguera,Grégory Nocton Journal of the American Chemical Society, 2017, 139 (31), pp.10633-10636. ⟨10.1021/jacs.7b05634⟩ Article dans une revue hal-01999550v1
Stepwise Hydration of 2-Aminooxazole: Theoretical Insight into the Structure, Finite Temperature Behavior and Proton-Induced Charge Transfer F. Calvo,Marie-Christine Bacchus-Montabonel,C. Clavaguéra Journal of Physical Chemistry A, 2016, 120 (15), pp.2380-2389. ⟨10.1021/acs.jpca.5b12392⟩ Article dans une revue hal-02307872v1
Theoretical insight into the coordination number of hydrated Zn2+ from gas phase to solution Gilles Ohanessian,Carine Clavaguéra,Chandramohan Jana Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135 (5) Article dans une revue hal-02000484v1
Electron transfer in tetramethylbiphosphinine complexes of Cp* 2 Yb and Cp* 2 Sm Arnaud Jaoul,Carine Clavaguera,Gregory Nocton New Journal of Chemistry, 2016, 40 (8), pp.6643-6649 Article dans une revue hal-02000524v1
Chirality-dependent structuration of protonated or sodiated polyphenylalanines: IRMPD and ion mobility studies Valéria Lepère,Katia Le Barbu-Debus,Carine Clavaguera,D. Scuderi,Giovanni Pianiet al. Physical Chemistry Chemical Physics, 2016, 18 (3), pp.1807-18017. ⟨10.1039/c5cp06768e⟩ Article dans une revue hal-01356198v1
Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field † Florian Thaunay,Jean-Pierre Dognon,Gilles Ohanessian,Carine Clavaguéra Physical Chemistry Chemical Physics, 2015, 17, pp.25968-25977. ⟨10.1039/c5cp02270c⟩ Article dans une revue hal-01228686v1
Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field Florian Thaunay,Jean-Pierre Dognon,Gilles Ohanessian,Carine Clavaguéra Physical Chemistry Chemical Physics, 2015, 17 (39), pp.25968-25977. ⟨10.1039/c5cp02270c⟩ Article dans une revue hal-02161615v1
Hydration of the sulfate dianion in cold nanodroplets: SO 4 2− (H 2 O) 12 and SO 4 2− (H 2 O) 13 Florian Thaunay,Carine Clavaguéra,Gilles Ohanessian Physical Chemistry Chemical Physics, 2015, 17 (39), pp.25935-25945. ⟨10.1039/c5cp02557e⟩ Article dans une revue hal-02161616v1
UV-visible degradation of boscalid - structural characterization of photoproducts and potential toxicity using in silico tests Yannick Lassalle,Aziz Kinani,Ahmad Rifai,Yasmine Souissi,Carine Clavagueraet al. Rapid Communications in Mass Spectrometry, 2014, 28 (10), pp.1153-1163 Article dans une revue hal-02003776v1
Multiple One-Electron Transfers in Bipyridine Complexes of Bis(phospholyl) Thulium Léa Jacquot,Mathieu Xemard,Carine Clavaguera,Grégory Nocton Organometallics, 2014, 33 (15), pp.4100-4106 Article dans une revue hal-02003784v1
Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations David Semrouni,Ashwani Sharma,Jean-Pierre Dognon,Gilles Ohanessian,Carine Clavaguéra Journal of Chemical Theory and Computation, 2014, 10, pp.3190-3199. ⟨10.1021/ct5004065⟩ Article dans une revue hal-01157638v1
Structure and Thermodynamics of Mg:Phosphate Interactions in Water: A Simulation Study Manjeet Kumar,Thomas Simonson,Gilles Ohanessian,Carine Clavaguéra ChemPhysChem, 2014, pp.201402685. ⟨10.1002/cphc.201402685⟩ Article dans une revue istex hal-01111619v1
Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds Ashwani Sharma,Gilles Ohanessian,Carine Clavaguera Journal of Molecular Modeling, 2014, 20 (9), pp.2426. ⟨10.1007/s00894-014-2426-y⟩ Article dans une revue hal-02003794v1
Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics Aude Marjolin,Christophe Gourlaouen,Carine Clavaguéra,Pengyu Y. Ren,Jean-Philip Piquemalet al. Journal of Molecular Modeling, 2014, 20, pp.2471. ⟨10.1007/s00894-014-2471-6⟩ Article dans une revue hal-01157657v1
Ultraviolet degradation of procymidone--structural characterization by gas chromatography coupled with mass spectrometry and potential toxicity of photoproducts using in silico tests. Ahmad Rifai,Yasmine Souissi,Christophe Genty,Carine Clavaguera,Sophie Bourcieret al. Rapid Communications in Mass Spectrometry, 2013, 27 (13), pp.1505-1516. ⟨10.1002/rcm.6598⟩ Article dans une revue istex hal-00880178v1
Towards energy decomposition analysis for open and closed shell f-elements mono aqua complexes A. Marjolin,C. Gourlaouen,Carine Clavaguéra,J. -P. Dognon,J. -P. Piquemal Chemical Physics Letters, 2013, 563, pp.25-29. ⟨10.1016/j.cplett.2013.01.066⟩ Article dans une revue istex hal-00880177v1
Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+ David Semrouni,William C. Isley,Carine Clavaguera,Jean-Pierre Dognon,Christopher J. Crameret al. Journal of Chemical Theory and Computation, 2013, 9 (7), pp.3062. ⟨10.1021/ct400237r⟩ Article dans une revue hal-00880166v1
Relationship between conformational dynamics and electron transfer in a desolvated peptide. Part II. Temperature dependence. Joel H. Parks,David Semrouni,Carine Clavaguera,Gilles Ohanessian Journal of Physical Chemistry B, 2013, 117 (6), pp.1756-1769. ⟨10.1021/jp3078437⟩ Article dans une revue hal-00880174v1
Relationship between conformational dynamics and electron transfer in a desolvated peptide. Part I. Structures. David Semrouni,Carine Clavaguera,Gilles Ohanessian,Joel H. Parks Journal of Physical Chemistry B, 2013, 117 (6), pp.1746-1755. ⟨10.1021/jp3078375⟩ Article dans une revue hal-00880173v1
Theoretical Insights into the Nature of Divalent Lanthanide-Ligand Interactions Stephanie Labouille,Carine Clavaguera,Francois Nief Organometallics, 2013, 32 (5), pp.1265-1271. ⟨10.1021/om301018u⟩ Article dans une revue hal-00880176v1
Understanding the structure and electronic properties of Th4+-water complexes Christophe Gourlaouen,Carine Clavaguéra,Aude Marjolin,Jean-Philip Piquemal,Jean-Pierre Dognon Canadian Journal of Chemistry, 2013, 91 (9), pp.821-831. ⟨10.1139/cjc-2012-0546⟩ Article dans une revue hal-00926680v1
A new, centered 32-electron system: the predicted [U@Si20]6−-like isoelectronic series Jean-Pierre Dognon,Carine Clavaguera,Pekka Pyykko Chemical Science, 2012, 3, pp.2843-2848. ⟨10.1039/c2sc20448g⟩ Article dans une revue hal-00880181v1
Globule to Helix Transition in Sodiated Polyalanines Jonathan K. Martens,Isabelle Compagnon,Edith Nicol,Terry B. Mcmahon,Carine Clavagueraet al. Journal of Physical Chemistry Letters, 2012, 3 (22), pp.3320-3324. ⟨10.1021/jz301326w⟩ Article dans une revue hal-00904399v1
Structures and IR spectra of the Gramicidin S peptide: pushing the quest for low-energy conformations. Kaustubh Joshi,David Semrouni,Gilles Ohanessian,Carine Clavaguera Journal of Physical Chemistry B, 2012, 116 (1), pp.483-490. ⟨10.1021/jp207102v⟩ Article dans une revue hal-00904387v1
Structure of sodiated polyglycines. O. Petru Balaj,David Semrouni,Vincent Steinmetz,Edith Nicol,Carine Clavagueraet al. Chemistry - A European Journal, 2012, 18 (15), pp.4583-4592. ⟨10.1002/chem.201102812⟩ Article dans une revue istex hal-00904385v1
Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: From gas-phase energetics to hydration free energies A. Marjolin,C. Gourlaouen,Carine Clavaguéra,P.Y. Ren,J.C. Wuet al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2012, 131 (March), pp.1198. ⟨10.1007/s00214-012-1198-7⟩ Article dans une revue istex hal-00904389v1
Interactions within the alcohol dehydrogenase Zn(II)-metalloenzyme active site: Interplay between subvalence, electron correlation/dispersion, and charge transfer/induction effects Benoit de Courcy,Jean-Pierre Dognon,Carine Clavaguéra,Nohad Gresh,Jean-Philip Piquemal International Journal of Quantum Chemistry, 2011, 111 (6), pp.1213-1221. ⟨10.1002/qua.22760⟩ Article dans une revue istex hal-00926669v1
Free energy simulations of a GTPase: GTP and GDP binding to archaeal initiation factor 2. Priyadarshi Satpati,Carine Clavaguera,Gilles Ohanessian,Thomas Simonson Journal of Physical Chemistry B, 2011, 115 (20), pp.6749-63. ⟨10.1021/jp201934p⟩ Article dans une revue hal-00764855v1
Theoretical study of the bent U(η8-C8H8)2(CN)- complex Carine Clavaguéra,Jean-Pierre Dognon Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2011, 129 (3-5), pp.447-452. ⟨10.1007/s00214-010-0879-3⟩ Article dans une revue istex hal-00904591v1
The shape of gaseous n-butylbenzene: assessment of computational methods and comparison with experiments. Stephanie Halbert,Carine Clavaguera,Guy Bouchoux Journal of Computational Chemistry, 2011, 32 (8), pp.1550-1560. ⟨10.1002/jcc.21733⟩ Article dans une revue istex hal-00904590v1
Structure of singly hydrated, protonated phospho-tyrosine D. Scuderi,J. M. Bakker,S. Durand,P. Maitre,A. Sharmaet al. International Journal of Mass Spectrometry, 2011, 308 (2-3), pp.338-347. ⟨10.1016/j.ijms.2011.08.031⟩ Article dans une revue istex hal-00904589v1
Structural, energetic and dynamical properties of sodiated oligoglycines: relevance of a polarizable force field. David Semrouni,Gilles Ohanessian,Carine Clavaguéra Physical Chemistry Chemical Physics, 2010, 12 (14), pp.3450-3462 Article dans une revue hal-00528522v1
Chemical properties of the predicted 32-electron systems Pu@Sn12 and Pu@Pb12 Jean-Pierre Dognon,Carine Clavaguéra,P. Pyykkö Comptes Rendus. Chimie, 2010, 13 (6-7), pp.884-888. ⟨10.1016/j.crci.2010.05.012⟩ Article dans une revue istex hal-00904593v1
Structure of sodiated octa-glycine: IRMPD spectroscopy and molecular modeling. David Semrouni,O Petru Balaj,Florent Calvo,Catarina F Correia,Carine Clavaguéraet al. Journal of The American Society for Mass Spectrometry, 2010, 21 (5), pp.728-738. ⟨10.1016/j.jasms.2010.01.029⟩ Article dans une revue istex hal-00528518v1
Assessment of density functionals for predicting the infrared spectrum of sodiated octa-glycine. David Semrouni,Carine Clavaguéra,Jean-Pierre Dognon,Gilles Ohanessian International Journal of Mass Spectrometry, 2010, 297 (1-3), pp.152-161. ⟨10.1016/j.ijms.2010.08.006⟩ Article dans une revue istex hal-00904592v1
Electronic Spectrum of Tryptophan-Phenylalanine. A Correlated Ab Initio and Time-Dependent Density Functional Theory Study Carine Clavaguéra,François Piuzzi,Jean-Pierre Dognon Journal of Physical Chemistry B, 2009, 113 (51), pp.16443-16448. ⟨10.1021/jp906969n⟩ Article dans une revue hal-00926672v1
A predicted organometallic series following a 32-electron principle: An@C28 (An = Th, Pa+, U2+, Pu4+). J.-P. Dognon,Carine Clavaguéra,Pekka Pyykkö Journal of the American Chemical Society, 2009, 131 (1), pp.238-243. ⟨10.1021/ja806811p⟩ Article dans une revue hal-00904650v1
IRMPD spectroscopy of a protonated, phosphorylated dipeptide. Catarina F Correia,Carine Clavaguera,Undine Erlekam,Debora Scuderi,Gilles Ohanessian ChemPhysChem, 2008, 9 (17), pp.2564-2573. ⟨10.1002/cphc.200800469⟩ Article dans une revue hal-00528510v1
In silico prediction of atomic static electric dipole polarizabilities of the early tetravalent actinide ions: Th&lt;sup&gt;4+&lt;/sup&gt; (&lt;i&gt;5f&lt;sup&gt;0&lt;/sup&gt;&lt;/i&gt;), Pa&lt;sup&gt;4+&lt;/sup&gt; (&lt;i&gt;5f&lt;sup&gt;1&lt;/sup&gt;&lt;/i&gt;), and U&lt;sup&gt;4+&lt;/sup&gt; (&lt;i&gt;5f&lt;sup&gt;2&lt;/sup&gt;&lt;/i&gt;) Florent Réal,Valérie Vallet,Carine Clavaguéra,Jean-Pierre Dognon Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2008, 78, pp.052502. ⟨10.1103/PhysRevA.78.052502⟩ Article dans une revue hal-00330029v1
Towards a 32-electron principle : Pu@Pb12 and related systems Jean-Pierre Dognon,Carine Clavaguéra,Pekka Pyykkö Angewandte Chemie International Edition, 2007, 46 (9), pp.1427-1430. ⟨10.1002/anie.200604198⟩ Article dans une revue istex hal-00931784v1
Ultrasoft pseudopotentials for lanthanide solvation complexes: Core or valence character of the 4f electrons R. Pollet,C. Clavaguéra,J.-P. Dognon The Journal of Chemical Physics, 2006, 124 (16), pp.164103. ⟨10.1063/1.2191498⟩ Article dans une revue hal-00270382v1
Theoretical study of the hydrated Gd3+ ion: Structure, dynamics, and charge transfer C. Clavaguéra,Florent Calvo,J.-P. Dognon The Journal of Chemical Physics, 2006, 124 (7), pp.074505 - 1-6. ⟨10.1063/1.2167647⟩ Article dans une revue hal-00083884v1
Gd(III) polyaminocarboxylate chelate: realistic manybody molecular dynamics simulations for molecular imaging applications C. Clavaguéra,E. Sansot,Florent Calvo,J.-P. Dognon Journal of Physical Chemistry B, 2006, 110, pp.12848-12851. ⟨10.1021/jp062277c⟩ Article dans une revue hal-00087119v1
Ultrasoft pseudopotentials for lanthanide solvation complexes: Core or valence character of the 4f electrons Rodolphe Pollet,C. Clavaguéra,J.-P. Dognon The Journal of Chemical Physics, 2006, 124, pp.164103 - 1-6. ⟨10.1063/1.2191498⟩ Article dans une revue hal-00083928v1
Accurate static electric dipole polarizability calculation of +3 charged lanthanide ions Carine Clavaguéra,Jean-Pierre Dognon Chemical Physics, 2005, 311, pp.176. ⟨10.1016/j.chemphys.2004.10.014⟩ Article dans une revue hal-00081780v1
Molecular dynamics study of the hydration of lanthanum(III) and europium(III) including many-body effects C. Clavaguéra,R. Pollet,J.-M. Soudan,V. Brenner,J.-P. Dognon Journal of Physical Chemistry B, 2005, 109, pp.7616. ⟨10.1021/jp051032h⟩ Article dans une revue hal-00081784v1
Can DFT Methods be used for Open-shell Actinide Molecules? Comparisons with Multi-configurational Studies including Spin-orbit Coupling of Two Iso-electronic Systems: PuO22+ and PuN2 Colin J. Marsden,Carine Clavaguéra-Sarrio,Valérie Vallet,Daniel Maynau The Journal of Chemical Physics, 2004, 121, pp.5312 Article dans une revue hal-00003399v1
Calculation of harmonic and anharmonic vibrational wavenumbers for triatomic uranium compounds XUY C. Clavaguéra-Sarrio,N. Ismail,C.J. Marsden,Didier Bégué,Claude Pouchan Chemical Physics, 2004, 302 (1-3), pp.1-11. ⟨10.1016/j.chemphys.2004.03.011⟩ Article dans une revue istex hal-01598747v1
Modeling of uranyl cation-water clusters C. Clavaguéra,V. Brenner,Sophie Hoyau,Colin J. Marsden,P. Millieet al. Journal of Physical Chemistry B, 2003, 107, pp.3051-3060. ⟨10.1021/jp0273833⟩ Article dans une revue istex hal-00094561v1

Communication dans un congrès (41)

Machine Learning Interatomic Potentials for Metal Nanoparticles Nguyen-Thi Van-Oanh,Dominik Domin,Carine Clavaguera Materials Informatics: Accelerating Materials Research and Design with Artificial Intelligence, Aug 2024, Quy Nhon, Vietnam Communication dans un congrès hal-04771402v1
Machine learning potentials for metal nanoparticles Nguyen-Thi Van-Oanh,Carine Clavaguera,Dominik Domin Journées plénières du GDR IAMAT, Jul 2024, Toulouse, France Communication dans un congrès hal-04734281v1
Infrared and vibrational circular dichroism spectroscopy with polarizable force fields Carine Clavaguera F-CECAM-MOSER discussion meeting - Force fields to study spectroscopic properties, CECAM, Apr 2023, Marne La vallée, France Communication dans un congrès hal-04310864v1
Multi-level Modelling of Gold Nanoparticles in Various Environments Carine Clavaguera,Rika Tandiana,Cécile Sicard-Roselli,Dominik Domin,Stephan N. Steinmannet al. 10th Asia-Pacific Association of Theoretical and Computational Chemists (APATCC-10),, Feb 2023, Quy Nhon, Vietnam Communication dans un congrès hal-04310869v1
Effet de l’immobilisation des quantum dots sur les propriétés optiques transférées de la solution aux surfaces sondées par spectroscopie optique non linéaire Emeline Boyer,Carine Clavaguera,Ba Lich Pham,Audrey Gayral,Thomas Nobletet al. Journée scientifique de la fédération de Chimie Physique de Paris Saclay (CPPS), Jul 2023, Orsay, France Communication dans un congrès hal-04231141v1
Machine learning characterisations of metallic nanoparticles and ionic liquids Nguyen-Thi Van-Oanh,Dominik Domin,Carine Clavaguera Intelligence artificielle, apprentissage machine, apprentissage profond et chimie/bio/physique/science des matériaux théorique/computationnelle en Ile de France, May 2023, Orsay, France Communication dans un congrès hal-04504316v1
Determination of vibrational circular dichroism spectra of fluxional molecules through classical polarisable molecular dynamics Jessica Bowles,Florent Calvo,Carine Clavaguera Congrès Général 2023 de la SFP, Jul 2023, Paris, France Communication dans un congrès hal-04459693v1
Multi-level Modelling of Gold Nanoparticles in Various Environments Rika Tandiana,Cécile Sicard-Roselli,Nguyen-Thi Van-Oanh,Carine Clavaguera Gold 2022, Jul 2022, Quebec City, Province of Quebec, Canada Communication dans un congrès hal-04459833v1
Vibrational Circular Dichroism Spectroscopy with AMOEBA Carine Clavaguera Tinker Meeting 2022, Jun 2022, Bethesda (Washington DC), United States Communication dans un congrès hal-04310861v1
Development of an accurate forcefield for gold nanoparticle - water interface Carine Clavaguera Tinker Meeting 2022, Jun 2022, Bethesda (Washington DC), United States Communication dans un congrès hal-04310860v1
Determination of Vibrational Circular Dichroism spectra of flexible molecules through a classical dynamic approach using polarisable force fields Jessica Bowles,Carine Clavaguera,Florent Calvo Virtual International Seminar on Theoretical Advancements, Mar 2022, Online, France Communication dans un congrès hal-04459666v1
Atomistic modelling of solvation and chemical environment for artificial photosynthesis Carine Clavaguera Atelier « Energie et photosynthèse artificielle : physique moléculaire et mécanismes physico-chimiques » du GDR EMIE, GDR EMIE, Oct 2022, Nantes, France Communication dans un congrès hal-04310853v1
Understanding the Conformational Flexibility of Large Aromatic Ligands of Organolanthanides Valeriu Cemortan,Axel Quentin-Derlich,Carine Clavaguera,Grégory Nocton JTMS 2022 : Journées "Théorie, Modélisation et Simulation", Oct 2022, Rennes, France Communication dans un congrès hal-04540337v1
Towards a New Class of Heterometallic Complexes - Synthesis, Characterisation and Theoretical Studies Valeriu Cemortan,Maxime Tricoire,Jules Moutet,Ding Wang,Thomas Simleret al. 44th International Conference on Coordination Chemistry, Aug 2022, Rimini, Italy Communication dans un congrès hal-04540339v1
What circular dichroism spectroscopy teaches us about solvation Sascha Jähnigen,Jessica Bowles,Jennifer Dupont,Sébastien Hartweg,Madhusree Roy Chowdhuryet al. Rencontres du GDR Solvate, May 2022, Paris, France Communication dans un congrès hal-04337471v1
Determination of Vibrational Circular Dichroism spectra of fluxional molecules through classical polarisable molecular dynamics Jessica Bowles,Florent Calvo,Carine Clavaguera Rencontres des chimistes théoriciens francophones 2022, Jun 2022, Bordeaux, France Communication dans un congrès hal-04459700v1
Computation of Vibrational Circular Dichroism in the Periodic Gauge Sascha Jähnigen,Jessica Bowles,Carine Clavaguera,Florent Calvo,Anne Zehnackeret al. 7th International Conference on Vibrational Optical Activity, Aug 2022, Edmonton, Canada Communication dans un congrès hal-04337537v1
Towards a New Class of Heterometallic Complexes - Synthesis, Characterisation and Theoretical Studies Valeriu Cemortan,Maxime Tricoire,Jules Moutet,Ding Wang,Thomas Simleret al. EuCOMC XXIV Virtual Conference, Sep 2021, Online, France Communication dans un congrès hal-04540301v1
Investigation on the adsorption geometry of substituted aromatic compounds on the surface of Gold Nanoparticles: Quantum Chemical Topology and Vibrational Study Rika Tandiana,Nguyen-Thi Van-Oanh,Carine Clavaguera CECAM Flagship - Benchmarking of electronic structure methods for non-covalent interactions, Nov 2021, Champ sur Marne, France Communication dans un congrès hal-04459810v1
Determination of Vibrational Circular Dichroism spectra of flexible molecules through a classical dynamic approach using polarisable force fields - Prize for the best presentation Jessica Bowles,Carine Clavaguera,Florent Calvo Journée de l’école doctorale 2MIB, Jun 2021, On line, France Communication dans un congrès hal-04459748v1
Investigation on the adsorption geometry of organic compounds on the surface of gold nanoparticles Carine Clavaguera 20th virtual deMon developers workshop, Aug 2021, On line, France Communication dans un congrès hal-04310846v1
Towards a New Class of Heterometallic Complexes - Synthesis, Characterisation and Theoretical Studies Valeriu Cemortan,Maxime Tricoire,Jules Moutet,Ding Wang,Thomas Simleret al. The XXIX. Tage der Seltenen Erden – Terrae Rarae 2021, Sep 2021, Montpellier, France Communication dans un congrès hal-04540296v1
Determination of Vibrational Circular Dichroism spectra of fluxional molecules through classical polarisable molecular dynamics Jessica Bowles,Carine Clavaguera,Florent Calvo Journées Théorie, Modélisation et Simulation 2021, Dec 2021, On Line, France Communication dans un congrès hal-04459723v1
Solvation of flexible molecules and determination of their Vibrational Circular Dichroism spectra Jessica Bowles,Carine Clavaguera,Florent Calvo Rencontres de Chimie Physique 2021, Sep 2021, Sète, France Communication dans un congrès hal-04459730v1
Probing the structural properties of the water solvation shell around gold nanoparticles: a computational study Rika Tandiana,Emilie Brun,Cécile Sicard-Roselli,Dominik Domin,Nguyen-Thi Van-Oanhet al. Réunion plénière du GDR SolvATE, Nov 2020, On line, France Communication dans un congrès hal-04459786v1
Vibrational Circular Dichroism spectroscopy: solvation of a flexible molecule and implementation within a polarisable force field. Jessica Bowles,Carine Clavaguera,Florent Calvo Réunion plénière du GDR EMIE, Oct 2020, St-Pierre d'Oléron, France Communication dans un congrès hal-04459756v1
Contribution of polarizable force fields to the physicochemical description of the interaction of ions with their environment Carine Clavaguéra ICCSE-2009, 2019, HoChiMinh Ville, Vietnam Communication dans un congrès hal-04058338v1
Some tools for vibrational spectroscopy in Tinker Carine Clavaguera Charmm-Tinker meeting, Jul 2019, Sorbonne Université, Paris, France Communication dans un congrès hal-04058340v1
Recent developments for modeling the infrared spectra of ion-containing water drops by polarizable molecular dynamics Carine Clavaguéra CHARMM-TINKER meeting, 2019, Institut Pasteur, Paris, France Communication dans un congrès hal-04058339v1
Predicting electronic properties of nanoparticles using machine learning Nguyen-Thi Van-Oanh,Rika Tandiana,Carine Clavaguera,Dominik Domin International Conference on Computational Science and Engineering, ICCSE-2019, Jul 2019, Ho Chi Minh City, Vietnam Communication dans un congrès hal-04504107v1
Modeling of gold nanoparticles in water using classical and DFTB molecular dynamics Nguyen-Thi Van-Oanh,Rika Tandiana,Dominik Domin,Carine Clavaguera Vietnam Association of Theoretical and Computational Chemists, Jul 2019, Quy Nhon City, Vietnam Communication dans un congrès hal-04504123v1
Electron transfer reactivity in organolanthanides complexes : stabilization of PdIV species Violaine Goudy,Arnaud Jaoul,Marie Cordier,Carine Clavaguera,Grégory Nocton Journées de chimie de coordination, Feb 2018, Brest, France Communication dans un congrès hal-04540081v1
New precursors of divalent lanthanides: from the control of electronic properties to reactivity Mathieu Xémard,Carine Clavaguera,Grégory Nocton 7th EuChemMS Chemistry Congress, Aug 2018, Liverpool, United Kingdom Communication dans un congrès hal-04540120v1
Développements de champs de forces polarisables pour la dynamique et la spectroscopie de nano-gouttes d'eau contenant des ions Carine Clavaguera Rencontre des Chimistes Théoriciens Francophones 2018, Jul 2018, Toulouse, France Communication dans un congrès hal-04310838v1
A Strategy for Modeling the Infrared Spectra of Ion-containing Water Drops Carine Clavaguera Journées scientifiques SolvATE 2018, 2018, Nancy, France Communication dans un congrès hal-04310840v1
Electron transfer reactivity in organolanthanides complexes : stabilization of PdIV species Violaine Goudy,Arnaud Jaoul,Marie Cordier,Carine Clavaguera,Grégory Nocton Gecom-Concoord, May 2018, Nantes, France Communication dans un congrès hal-04540085v1
Relativistic calculations on +3 charged lanthanide ions and their complexes with a water molecule. Application to the development of model potentials C. Clavaguéra,J.-P. Dognon International Conference REHE 2005, 2005, Mülheim, Germany Communication dans un congrès hal-00088474v1
Gd3+ hydration and complexation with organic ligand for design of new MRI contrast agent : molecular dynamics simulation including many body effects C. Clavaguéra,J.-P. Dognon Winter School in Theoretical Chemistry, 2005, Helsinki, Finland Communication dans un congrès hal-00088476v1
Calcul de la polarisabilité dipolaire statique d'ions lanthanides de charge +3 C. Clavaguéra,J.-P. Dognon 9ème rencontre des chimistes théoriciens francophones, 2004, Pau, France Communication dans un congrès hal-00086282v1
Developments of model potentials to study lanthanide-molecule clusters C. Clavaguéra,V. Brenner,J.-P. Dognon tamc4, 2004, Toulouse, France Communication dans un congrès hal-00085928v1
Interaction between heavy element cations and water: a model intermolecular potential approach V. Brenner,C. Clavaguéra,J.P. Dognon,R. Pollet Very Heavy Metal, May 2003, Toulouse, France Communication dans un congrès hal-00125150v1

Poster de conférence (14)

End-to-end DFT/ML framework for the rational design and computation of nonlinear optical properties of CdTe quantum dots Justin Grill,Christophe Humbert,Carine Clavaguera Journées "Théorie, Modélisation et Simulations", Nov 2025, Bordeaux, France Poster de conférence hal-05429124v1
Modelling of experimentally relevant CdnTem quantum dots nonlinear optoelectronic properties: from DFT to Machine Learning prediction Justin Grill,Christophe Humbert,Carine Clavaguera MECAREACT Summer School 2025, Jun 2025, Paris, France Poster de conférence hal-05336689v1
Immobilization effect on optical properties of quantum dots transferred from solution to surfaces probed by nonlinear optical spectroscopy Justin Grill,Christophe Humbert,Carine Clavaguera Quantum Day Paris-Saclay, Jan 2025, Orsay, France Poster de conférence hal-05336624v1
Calculating redox potential of flavoproteins with the AMOEBA force field Mélody Aeck,Carine Clavaguera,Aurélien de la Lande,Fabien Cailliez Rencontres ThéMoSiA – RCTF2024, Jun 2024, Rouen, France Poster de conférence hal-05368685v1
Immobilization effect on optical properties of quantum dots transferred from solution to surfaces probed by nonlinear optical spectroscopy Emeline Boyer,Carine Clavaguera,Ba Lich Pham,Audrey Gayral,Thomas Nobletet al. JTMS 2023 : Journées "Théorie, Modélisation et Simulation", Oct 2023, Strasbourg, France Poster de conférence hal-04255787v1
Immobilization effect on optical properties of quantum dots transferred from solution to surfaces probed by nonlinear optical spectroscopy Emeline Boyer,Carine Clavaguera,Ba Lich Pham,Audrey Gayral,Thomas Nobletet al. Journée scientifique de la fédération de Chimie Physique de Paris Saclay (CPPS), Jul 2023, Orsay, France Poster de conférence hal-04231151v1
Immobilization effect on optical properties of quantum dots transferred from solution to surfaces probed by nonlinear optical spectroscopy Emeline Boyer,Ba Lich Pham,Carine Clavaguera,Audrey Gayral,Thomas Nobletet al. SolvATE2023: 6th Meeting of the SolvATE Network, Nov 2023, Nancy, France Poster de conférence hal-04292969v1
Immobilization effect on optical properties of quantum dots transferred from solution to surfaces probed by nonlinear optical spectroscopy Emeline Boyer,Carine Clavaguera,Ba Lich Pham,Audrey Gayral,Thomas Nobletet al. Congrès Général des 150 ans de la Société Française de Physique (SFP), Jul 2023, Paris, France Poster de conférence hal-04231133v1
Immobilization effect on optical properties of quantum dots transferred from solution to surfaces probed by nonlinear optical spectroscopy Emeline Boyer,Ba Lich Pham,Carine Clavaguera,Audrey Gayral,Thomas Nobletet al. Quantum Day Paris-Saclay, Oct 2023, Orsay, France Poster de conférence hal-04231274v1
Understanding the Conformational Flexibility of Large Aromatic Ligands of Organolanthanides Valeriu Cemortan,Axel Quentin-Derlich,Carine Clavaguera,Grégory Nocton Scientific Day of The French Physical Chemistry Department, Oct 2022, Paris, France Poster de conférence hal-04541755v1
Exploring the Role of Divalent Cations in the Hammerhead Ribozyme Mechanism with Molecular Simulations Julie Puyo-Fourtine,Marie Juillé,Jérôme Hénin,Carine Clavaguéra,Iñaki Tuñonet al. Molecular Simulation 2022: Present, Past and Future, Jun 2022, Erice (Sicile), Italy Poster de conférence hal-04476086v1
Towards a New Class of Heterometallic Complexes – A Theoretical Point of View Valeriu Cemortan,Jules Moutet,Thomas Simler,Maxime Tricoire,Grégory Noctonet al. Day of the Physical Chemistry Department of Paris-Saclay, Jun 2022, Saclay, France Poster de conférence hal-04541748v1
Understanding the Conformational Flexibility of Large Aromatic Ligands of Organolanthanides Valeriu Cemortan,Axel Quentin-Derlich,Carine Clavaguera,Grégory Nocton 17th Rencontre des Chimistes Théoriciens Francophones, Jun 2022, Talence (33), France Poster de conférence hal-04541753v1
Modeling the interface of gold nanoparticles and water to rationalize the overproduction of hydroxyl radicals Rika Tandiana,Emilie Brun,Cécile Sicard-Roselli,Aurélien de la Lande,Nguyen-Thi Van-Oanhet al. Journée scientifique de la fédérartion de Chimie Physique de Paris Saclay (CPPS), 2019, Orsay, France. 2019 Poster de conférence hal-04058924v1

Chapitre d'ouvrage (2)

Division de Chimie Physique Debora Scuderi,Sophie Sobanska,Paul Rigny,Patrice Malfreyt,Stanislas Pomeretet al. EDP Sciences. Les 150 ans de la Société Française de Physique, pp.219, 2023, 978-2-7598-3075-6 Chapitre d'ouvrage hal-04268890v1
The 32-Electron Principle: A New magic Number Pekka Pyykko,Carine Clavaguéra,Jean-Pierre Dognon Dolg, Michael. Computational Methods in Lanthanide and Actinide Chemistry, Wiley, 2015, ⟨10.1002/9781118688304⟩ Chapitre d'ouvrage cea-02363520v1

Autre publication scientifique (1)

Different flavors of gold nanoparticles modeling in various environments Carine Clavaguera 2023 Autre publication scientifique hal-04310874v1