Carine Clavaguéra

Directrice de Recherche CNRS
31%
Libre accès
140
Documents
Affiliations actuelles
  • Laboratoire de Chimie Physique D'Orsay (LCPO)
  • Institut de Chimie Physique (ICP)
Contact

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.

Domaines de recherche

Chimie théorique et/ou physique Chimie de coordination Chimie-Physique [physics.chem-ph]

Publications

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Publications

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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 Martínez et al.
Applied Surface Science, 2025, 683, pp.161817. ⟨10.1016/j.apsusc.2024.161817⟩
Article dans une revue hal-04796902 v1
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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-Justin et al.
Solar RRL, 2024, 8 (13), pp.2400106. ⟨10.1002/solr.202400106⟩
Article dans une revue hal-04679858 v1
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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-Oanh et 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-04688822 v1

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 Martens et al.
ChemPhysChem, 2024, ⟨10.1002/cphc.202400918⟩
Article dans une revue hal-04785453 v1
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Role of Oxide-Derived Cu on the Initial Elementary Reaction Intermediate During Catalytic CO<sub>2</sub> 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-04902802 v2
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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 Zehnacker et al.
ChemPhysChem, 2024, 25 (8), pp.e202300982. ⟨10.1002/cphc.202300982⟩
Article dans une revue hal-04489317 v1
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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 Berden et al.
ChemPhysChem, 2023, ⟨10.1002/cphc.202300534⟩
Article dans une revue hal-04209119 v1
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Structure and Bonding Patterns in Heterometallic Organometallics with Short and Rare Ln-Pd Distances

Valeriu Cemortan , Thomas Simler , Jules Moutet , Arnaud Jaoul , Carine Clavaguéra et al.
Chemical Science, 2023, 14 (10), pp.2676-2685. ⟨10.1039/D2SC06933D⟩
Article dans une revue hal-04055179 v1
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Influence of the environment on the infrared spectrum of alanine: an effective modes analysis

Jessica Bowles , Sascha Jähnigen , Rodolphe Vuilleumier , Florent Calvo , Carine Clavaguéra et al.
The Journal of Chemical Physics, 2023, 158, pp.094305. ⟨10.1063/5.0135608⟩
Article dans une revue hal-04055173 v1
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Direct time-resolved observation of surface-bound carbon dioxide radical anions on metallic nanocatalysts

Zhiwen Jiang , Carine Clavaguéra , Changjiang Hu , Sergey A Denisov , Shuning Shen et al.
Nature Communications, 2023, 14 (1), pp.7116. ⟨10.1038/s41467-023-42936-6⟩
Article dans une revue hal-04272389 v1
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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-Oanh et al.
Journal of Chemical Theory and Computation, 2023, 19 (21), pp.7740-7752. ⟨10.1021/acs.jctc.3c00656⟩
Article dans une revue hal-04298900 v1
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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 Deviers et 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-04167356 v1
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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 Lecouvey et al.
Journal of Physical Chemistry B, 2022, 126 (48), pp.10055-10068. ⟨10.1021/acs.jpcb.2c06541⟩
Article dans une revue hal-04089741 v1
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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-04055161 v1
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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-03677547 v1
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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-03449111 v1
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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-03321641 v1
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Bis-Cyclooctatetraenyl Thulium(II): Highly Reducing Lanthanide Sandwich Single-Molecule Magnets

Jules Moutet , Jules Schleinitz , Leo La Droitte , Maxime Tricoire , Fabrice Pointillart et al.
Angewandte Chemie International Edition, 2021, 60 (11), pp.6042-6046. ⟨10.1002/anie.202015428⟩
Article dans une revue hal-03163652 v1
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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-Oanh et al.
The Journal of Chemical Physics, 2021, 154 (4), pp.044706. ⟨10.1063/5.0037551⟩
Article dans une revue hal-03322216 v1
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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-03430084 v1
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Atom economical coupling of benzophenone and N-heterocyclic aromatics with SmI 2

Arnaud Jaoul , Yan Yang , Nicolas Casaretto , Carine Clavaguéra , Laurent Maron et al.
Chemical Communications, 2020, ⟨10.1039/D0CC05164K⟩
Article dans une revue hal-02941564 v1
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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 Calvo et al.
Physical Chemistry Chemical Physics, 2020, 22 (45), pp.26047-26068. ⟨10.1039/D0CP03869E⟩
Article dans une revue hal-03014777 v1
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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-02161622 v1
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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-02161605 v1
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Reversible electron transfer in organolanthanide chemistry

Arnaud Jaoul , Maxime Tricoire , Jules Moutet , Marie Cordier , Carine Clavaguera et al.
Chemistry Squared, 2019, 3, pp.1. ⟨10.28954/2019.csq.06.001⟩
Article dans une revue hal-02263516 v1
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Small molecule activation with divalent samarium triflate: a synergistic effort to cleave O2

Mathieu Xemard , Marie Cordier , Elisa Louyriac , Laurent Maron , Carine Clavaguera et al.
Dalton Transactions, 2018, 47 (28), pp.9226-9230. ⟨10.1039/c8dt02196a⟩
Article dans une revue hal-01999446 v1
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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-02161555 v1
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Preventing iron( II ) precipitation in aqueous systems using polyacrylic acid some molecular insights

Pierre-Arnaud Artola , Bernard Rousseau , Carine Clavaguera , Marion Roy , Dominique You et al.
Physical Chemistry Chemical Physics, 2018, 20, pp.18056-18065. ⟨10.1039/c7cp02743e⟩
Article dans une revue cea-02418710 v1

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-02126731 v1
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Lanthanidocenes: Synthesis, Structure, and Bonding of Linear Sandwich Complexes of Lanthanides

Mathieu Xemard , Sebastien Zimmer , Marie Cordier , Violaine Goudy , Louis Ricard et al.
Journal of the American Chemical Society, 2018, 140 (43), pp.14433-14439. ⟨10.1021/jacs.8b09081⟩
Article dans une revue hal-01999492 v1

Simulating Electron Dynamics in Polarizable Environments

Xiaojing Wu , Jean-Marie Teuler , Fabien Cailliez , Carine Clavaguéra , Dennis Salahub et al.
Journal of Chemical Theory and Computation, 2017, 13 (9), pp.3985-4002. ⟨10.1021/acs.jctc.7b00251⟩
Article dans une revue hal-04032498 v1

Divalent Thulium Triflate: A Structural and Spectroscopic Study

Mathieu Xémard , Arnaud Jaoul , Marie Cordier , Florian Molton , Olivier Cador et al.
Angewandte Chemie, 2017, 129 (15), pp.4330-4335. ⟨10.1002/ange.201700576⟩
Article dans une revue hal-04727095 v1
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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-01999944 v1
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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 Clavaguera et al.
International Journal of Mass Spectrometry, 2017, 418, pp.15-23. ⟨10.1016/j.ijms.2017.01.005⟩
Article dans une revue hal-01999955 v1

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-01999557 v1

Reductive Disproportionation of CO2 with Bulky Divalent Samarium Complexes

Mathieu Xemard , Violaine Goudy , Augustin Braun , Maxime Tricoire , Marie Cordier et al.
Organometallics, 2017, 36 (23), pp.4660--4668. ⟨10.1021/acs.organomet.7b00630⟩
Article dans une revue hal-01961152 v1

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 Cador et al.
Angewandte Chemie International Edition, 2017, 56 (15), pp.4362-4362. ⟨10.1002/anie.201702038⟩
Article dans une revue hal-02412428 v1
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Electronic Structures of Mono-Oxidized Copper and Nickel Phosphasalen Complexes

Irene Mustieles marín , Thibault Cheisson , Rohit Singh-Chauhan , Christian Herrero , Marie Cordier et al.
Chemistry - A European Journal, 2017, 23 (71), pp.17940-17953. ⟨10.1002/chem.201703390⟩
Article dans une revue hal-01999545 v1

Divalent Thulium Triflate: A Structural and Spectroscopic Study

Mathieu Xémard , Arnaud Jaoul , Marie Cordier , Florian Molton , Olivier Cador et al.
Angewandte Chemie International Edition, 2017, 56 (15), pp.4330-4335. ⟨10.1002/anie.201700576⟩
Article dans une revue hal-01501269 v1
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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-01999550 v1

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-02000524 v1

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-02000484 v1

Chirality-dependent structuration of protonated or sodiated polyphenylalanines: IRMPD and ion mobility studies

Valéria Lepère , Katia Le Barbu-Debus , Carine Clavaguera , D. Scuderi , Giovanni Piani et al.
Physical Chemistry Chemical Physics, 2016, 18 (3), pp.1807-18017. ⟨10.1039/c5cp06768e⟩
Article dans une revue hal-01356198 v1

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-02307872 v1
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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-02161615 v1
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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-02161616 v1
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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-01228686 v1

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-01157638 v1

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-02003784 v1

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 Clavaguera et al.
Rapid Communications in Mass Spectrometry, 2014, 28 (10), pp.1153-1163
Article dans une revue hal-02003776 v1

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-01111619 v1

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-02003794 v1

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 Piquemal et al.
Journal of Molecular Modeling, 2014, 20, pp.2471. ⟨10.1007/s00894-014-2471-6⟩
Article dans une revue hal-01157657 v1

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-00880173 v1

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-00880174 v1

Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+

David Semrouni , William C. Isley , Carine Clavaguera , Jean-Pierre Dognon , Christopher J. Cramer et al.
Journal of Chemical Theory and Computation, 2013, 9 (7), pp.3062. ⟨10.1021/ct400237r⟩
Article dans une revue hal-00880166 v1

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-00880177 v1

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-00880176 v1

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-00926680 v1

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 Bourcier et al.
Rapid Communications in Mass Spectrometry, 2013, 27 (13), pp.1505-1516. ⟨10.1002/rcm.6598⟩
Article dans une revue istex hal-00880178 v1

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-00880181 v1

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-00904387 v1

Globule to Helix Transition in Sodiated Polyalanines

Jonathan K. Martens , Isabelle Compagnon , Edith Nicol , Terry B. Mcmahon , Carine Clavaguera et al.
Journal of Physical Chemistry Letters, 2012, 3 (22), pp.3320-3324. ⟨10.1021/jz301326w⟩
Article dans une revue hal-00904399 v1

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. Wu et 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-00904389 v1

Structure of sodiated polyglycines.

O. Petru Balaj , David Semrouni , Vincent Steinmetz , Edith Nicol , Carine Clavaguera et al.
Chemistry - A European Journal, 2012, 18 (15), pp.4583-4592. ⟨10.1002/chem.201102812⟩
Article dans une revue istex hal-00904385 v1

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-00904591 v1

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-00764855 v1

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-00904590 v1

Structure of singly hydrated, protonated phospho-tyrosine

D. Scuderi , J. M. Bakker , S. Durand , P. Maitre , A. Sharma et 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-00904589 v1

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-00926669 v1

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-00904592 v1

Structure of sodiated octa-glycine: IRMPD spectroscopy and molecular modeling.

David Semrouni , O Petru Balaj , Florent Calvo , Catarina F Correia , Carine Clavaguéra et 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-00528518 v1

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-00528522 v1

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-00904593 v1

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-00926672 v1

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-00904650 v1

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-00528510 v1

In silico prediction of atomic static electric dipole polarizabilities of the early tetravalent actinide ions: Th4+ (5f0), Pa4+ (5f1), and U4+ (5f2)

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-00330029 v1

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-00931784 v1
Image document

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-00083928 v1
Image document

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-00087119 v1
Image document

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-00083884 v1

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-00270382 v1
Image document

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-00081780 v1
Image document

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-00081784 v1

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-01598747 v1

Modeling of uranyl cation-water clusters

C. Clavaguéra , V. Brenner , Sophie Hoyau , Colin J. Marsden , P. Millie et al.
Journal of Physical Chemistry B, 2003, 107, pp.3051-3060. ⟨10.1021/jp0273833⟩
Article dans une revue istex hal-00094561 v1

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-04734281 v1

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-04771402 v1

Multi-level Modelling of Gold Nanoparticles in Various Environments

Carine Clavaguera , Rika Tandiana , Cécile Sicard-Roselli , Dominik Domin , Stephan N. Steinmann et al.
10th Asia-Pacific Association of Theoretical and Computational Chemists (APATCC-10),, Feb 2023, Quy Nhon, Vietnam
Communication dans un congrès hal-04310869 v1

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-04310864 v1

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 Noblet et al.
Journée scientifique de la fédération de Chimie Physique de Paris Saclay (CPPS), Jul 2023, Orsay, France
Communication dans un congrès hal-04231141 v1

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-04504316 v1

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-04459693 v1

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-04540337 v1

Towards a New Class of Heterometallic Complexes - Synthesis, Characterisation and Theoretical Studies

Valeriu Cemortan , Maxime Tricoire , Jules Moutet , Ding Wang , Thomas Simler et al.
44th International Conference on Coordination Chemistry, Aug 2022, Rimini, Italy
Communication dans un congrès hal-04540339 v1

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-04310853 v1

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-04459666 v1

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-04310860 v1

Vibrational Circular Dichroism Spectroscopy with AMOEBA

Carine Clavaguera
Tinker Meeting 2022, Jun 2022, Bethesda (Washington DC), United States
Communication dans un congrès hal-04310861 v1

What circular dichroism spectroscopy teaches us about solvation

Sascha Jähnigen , Jessica Bowles , Jennifer Dupont , Sébastien Hartweg , Madhusree Roy Chowdhury et al.
Rencontres du GDR Solvate, May 2022, Paris, France
Communication dans un congrès hal-04337471 v1

Computation of Vibrational Circular Dichroism in the Periodic Gauge

Sascha Jähnigen , Jessica Bowles , Carine Clavaguera , Florent Calvo , Anne Zehnacker et al.
7th International Conference on Vibrational Optical Activity, Aug 2022, Edmonton, Canada
Communication dans un congrès hal-04337537 v1

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-04459700 v1

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-04459833 v1

Towards a New Class of Heterometallic Complexes - Synthesis, Characterisation and Theoretical Studies

Valeriu Cemortan , Maxime Tricoire , Jules Moutet , Ding Wang , Thomas Simler et al.
The XXIX. Tage der Seltenen Erden – Terrae Rarae 2021, Sep 2021, Montpellier, France
Communication dans un congrès hal-04540296 v1

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-04459748 v1

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-04310846 v1

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-04459810 v1

Towards a New Class of Heterometallic Complexes - Synthesis, Characterisation and Theoretical Studies

Valeriu Cemortan , Maxime Tricoire , Jules Moutet , Ding Wang , Thomas Simler et al.
EuCOMC XXIV Virtual Conference, Sep 2021, Online, France
Communication dans un congrès hal-04540301 v1

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-04459723 v1

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-04459730 v1

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-04459756 v1

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-Oanh et al.
Réunion plénière du GDR SolvATE, Nov 2020, On line, France
Communication dans un congrès hal-04459786 v1

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-04058339 v1

Some tools for vibrational spectroscopy in Tinker

Carine Clavaguera
Charmm-Tinker meeting, Jul 2019, Sorbonne Université, Paris, France
Communication dans un congrès hal-04058340 v1

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-04504107 v1

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-04504123 v1

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-04058338 v1

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-04310840 v1

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-04310838 v1

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-04540085 v1

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-04540120 v1

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-04540081 v1

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-00088474 v1

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-00088476 v1

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-00085928 v1

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-00086282 v1

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-00125150 v1

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 Noblet et al.
Quantum Day Paris-Saclay, Oct 2023, Orsay, France
Poster de conférence hal-04231274 v1

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 Noblet et al.
Congrès Général des 150 ans de la Société Française de Physique (SFP), Jul 2023, Paris, France
Poster de conférence hal-04231133 v1

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 Noblet et al.
Journée scientifique de la fédération de Chimie Physique de Paris Saclay (CPPS), Jul 2023, Orsay, France
Poster de conférence hal-04231151 v1

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 Noblet et al.
SolvATE2023: 6th Meeting of the SolvATE Network, Nov 2023, Nancy, France
Poster de conférence hal-04292969 v1

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 Noblet et al.
JTMS 2023 : Journées "Théorie, Modélisation et Simulation", Oct 2023, Strasbourg, France
Poster de conférence hal-04255787 v1

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-04541755 v1

Towards a New Class of Heterometallic Complexes – A Theoretical Point of View

Valeriu Cemortan , Jules Moutet , Thomas Simler , Maxime Tricoire , Grégory Nocton et al.
Day of the Physical Chemistry Department of Paris-Saclay, Jun 2022, Saclay, France
Poster de conférence hal-04541748 v1

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-04541753 v1

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-Oanh et al.
Journée scientifique de la fédérartion de Chimie Physique de Paris Saclay (CPPS), 2019, Orsay, France. 2019
Poster de conférence hal-04058924 v1

Division de Chimie Physique

Debora Scuderi , Sophie Sobanska , Paul Rigny , Patrice Malfreyt , Stanislas Pomeret et al.
EDP Sciences. Les 150 ans de la Société Française de Physique, pp.219, 2023, 978-2-7598-3075-6
Chapitre d'ouvrage hal-04268890 v1

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-02363520 v1