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Carine Clavaguéra

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  • 1042018
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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
ChemPhysChem, 2024, 25 (8), pp.e202300982. ⟨10.1002/cphc.202300982⟩
Journal articles hal-04489317v1
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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
Chemical Science, 2023, 14 (10), pp.2676-2685. ⟨10.1039/D2SC06933D⟩
Journal articles hal-04055179v1
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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
The Journal of Chemical Physics, 2023, 158, pp.094305. ⟨10.1063/5.0135608⟩
Journal articles hal-04055173v1
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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
Nature Communications, 2023, 14 (1), pp.7116. ⟨10.1038/s41467-023-42936-6⟩
Journal articles hal-04272389v1
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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
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⟩
Journal articles hal-04167356v1
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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
Journal of Chemical Theory and Computation, 2023, 19 (21), pp.7740-7752. ⟨10.1021/acs.jctc.3c00656⟩
Journal articles hal-04298900v1
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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
ChemPhysChem, 2023, ⟨10.1002/cphc.202300534⟩
Journal articles hal-04209119v1
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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⟩
Journal articles hal-04055161v1
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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
Journal of Physical Chemistry B, 2022, 126 (48), pp.10055-10068. ⟨10.1021/acs.jpcb.2c06541⟩
Journal articles hal-04089741v1
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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⟩
Journal articles hal-03677547v1
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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⟩
Journal articles hal-03430084v1
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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⟩
Journal articles hal-03449111v1
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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
The Journal of Chemical Physics, 2021, 154 (4), pp.044706. ⟨10.1063/5.0037551⟩
Journal articles hal-03322216v1
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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⟩
Journal articles hal-03321641v1
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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
Angewandte Chemie International Edition, 2021, 60 (11), pp.6042-6046. ⟨10.1002/anie.202015428⟩
Journal articles hal-03163652v1
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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
Physical Chemistry Chemical Physics, 2020, 22 (45), pp.26047-26068. ⟨10.1039/D0CP03869E⟩
Journal articles hal-03014777v1
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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
Chemical Communications, 2020, ⟨10.1039/D0CC05164K⟩
Journal articles hal-02941564v1
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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⟩
Journal articles hal-02161622v1
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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⟩
Journal articles hal-02161605v1
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Reversible electron transfer in organolanthanide chemistry

Arnaud Jaoul , Maxime Tricoire , Jules Moutet , Marie Cordier , Carine Clavaguera
Chemistry Squared, 2019, 3, pp.1. ⟨10.28954/2019.csq.06.001⟩
Journal articles hal-02263516v1
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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⟩
Journal articles hal-02161555v1
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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
Physical Chemistry Chemical Physics, 2018, 20, pp.18056-18065. ⟨10.1039/c7cp02743e⟩
Journal articles cea-02418710v1
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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
Dalton Transactions, 2018, 47 (28), pp.9226-9230. ⟨10.1039/c8dt02196a⟩
Journal articles 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⟩
Journal articles hal-02126731v1
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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
Journal of the American Chemical Society, 2018, 140 (43), pp.14433-14439. ⟨10.1021/jacs.8b09081⟩
Journal articles hal-01999492v1
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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
International Journal of Mass Spectrometry, 2017, 418, pp.15-23. ⟨10.1016/j.ijms.2017.01.005⟩
Journal articles hal-01999955v1
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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⟩
Journal articles hal-01999550v1

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⟩
Journal articles hal-01999557v1

Reductive Disproportionation of CO2 with Bulky Divalent Samarium Complexes

Mathieu Xemard , Violaine Goudy , Augustin Braun , Maxime Tricoire , Marie Cordier
Organometallics, 2017, 36 (23), pp.4660--4668. ⟨10.1021/acs.organomet.7b00630⟩
Journal articles hal-01961152v1
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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
Chemistry - A European Journal, 2017, 23 (71), pp.17940-17953. ⟨10.1002/chem.201703390⟩
Journal articles hal-01999545v1

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
Angewandte Chemie International Edition, 2017, 56 (15), pp.4362-4362. ⟨10.1002/anie.201702038⟩
Journal articles hal-02412428v1

Divalent Thulium Triflate: A Structural and Spectroscopic Study

Mathieu Xémard , Arnaud Jaoul , Marie Cordier , Florian Molton , Olivier Cador
Angewandte Chemie International Edition, 2017, 56 (15), pp.4330-4335. ⟨10.1002/anie.201700576⟩
Journal articles hal-01501269v1

Simulating Electron Dynamics in Polarizable Environments

Xiaojing Wu , Jean-Marie Teuler , Fabien Cailliez , Carine Clavaguéra , Dennis Salahub
Journal of Chemical Theory and Computation, 2017, 13 (9), pp.3985-4002. ⟨10.1021/acs.jctc.7b00251⟩
Journal articles hal-04032498v1
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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⟩
Journal articles hal-01999944v1

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
Journal articles 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 Piani
Physical Chemistry Chemical Physics, 2016, 18 (3), pp.1807-18017. ⟨10.1039/c5cp06768e⟩
Journal articles hal-01356198v1

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⟩
Journal articles 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)
Journal articles hal-02000484v1
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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⟩
Journal articles hal-02161616v1
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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⟩
Journal articles hal-01228686v1
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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⟩
Journal articles hal-02161615v1

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
Journal of Molecular Modeling, 2014, 20, pp.2471. ⟨10.1007/s00894-014-2471-6⟩
Journal articles hal-01157657v1

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⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles hal-02003794v1

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
Rapid Communications in Mass Spectrometry, 2014, 28 (10), pp.1153-1163
Journal articles 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
Journal articles hal-02003784v1

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

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

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⟩
Journal articles hal-00880177v1

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⟩
Journal articles 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⟩
Journal articles hal-00926680v1

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
Rapid Communications in Mass Spectrometry, 2013, 27 (13), pp.1505-1516. ⟨10.1002/rcm.6598⟩
Journal articles hal-00880178v1

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⟩
Journal articles 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⟩
Journal articles hal-00880173v1

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
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2012, 131 (March), pp.1198. ⟨10.1007/s00214-012-1198-7⟩
Journal articles hal-00904389v1

Structure of sodiated polyglycines.

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

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⟩
Journal articles hal-00880181v1

Globule to Helix Transition in Sodiated Polyalanines

Jonathan K. Martens , Isabelle Compagnon , Edith Nicol , Terry B. Mcmahon , Carine Clavaguera
Journal of Physical Chemistry Letters, 2012, 3 (22), pp.3320-3324. ⟨10.1021/jz301326w⟩
Journal articles 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⟩
Journal articles hal-00904387v1

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⟩
Journal articles hal-00764855v1

Structure of singly hydrated, protonated phospho-tyrosine

D. Scuderi , J. M. Bakker , S. Durand , P. Maitre , A. Sharma
International Journal of Mass Spectrometry, 2011, 308 (2-3), pp.338-347. ⟨10.1016/j.ijms.2011.08.031⟩
Journal articles hal-00904589v1

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⟩
Journal articles hal-00904590v1

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⟩
Journal articles hal-00926669v1

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⟩
Journal articles hal-00904591v1

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

David Semrouni , O Petru Balaj , Florent Calvo , Catarina F Correia , Carine Clavaguéra
Journal of The American Society for Mass Spectrometry, 2010, 21 (5), pp.728-738. ⟨10.1016/j.jasms.2010.01.029⟩
Journal articles 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⟩
Journal articles hal-00904592v1

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
Journal articles 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⟩
Journal articles hal-00904593v1

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⟩
Journal articles hal-00904650v1

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⟩
Journal articles hal-00926672v1

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⟩
Journal articles hal-00330029v1

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⟩
Journal articles hal-00528510v1

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⟩
Journal articles hal-00931784v1
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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⟩
Journal articles hal-00083884v1
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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⟩
Journal articles hal-00087119v1

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⟩
Journal articles hal-00270382v1
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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⟩
Journal articles hal-00083928v1
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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⟩
Journal articles hal-00081780v1
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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⟩
Journal articles hal-00081784v1

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⟩
Journal articles hal-01598747v1

Modeling of uranyl cation-water clusters

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

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
Conference papers hal-04459693v1

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
Conference papers hal-04504316v1

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
Journée scientifique de la fédération de Chimie Physique de Paris Saclay (CPPS), Jul 2023, Orsay, France
Conference papers hal-04231141v1

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
Conference papers hal-04310864v1

Multi-level Modelling of Gold Nanoparticles in Various Environments

Carine Clavaguera , Rika Tandiana , Cécile Sicard-Roselli , Dominik Domin , Stephan N. Steinmann
APATCC-10, Feb 2023, Quy Nhon, Vietnam
Conference papers hal-04310869v1

Development of an accurate forcefield for gold nanoparticle - water interface

Carine Clavaguera
Tinker Meeting 2022, Jun 2022, Bethesda (Washington DC), United States
Conference papers hal-04310860v1

Computation of Vibrational Circular Dichroism in the Periodic Gauge

Sascha Jähnigen , Jessica Bowles , Carine Clavaguera , Florent Calvo , Anne Zehnacker
7th International Conference on Vibrational Optical Activity, Aug 2022, Edmonton, Canada
Conference papers hal-04337537v1

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
Conference papers hal-04459700v1

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

Valeriu Cemortan , Maxime Tricoire , Jules Moutet , Ding Wang , Thomas Simler
44th International Conference on Coordination Chemistry, Aug 2022, Rimini, Italy
Conference papers hal-04540339v1

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
Conference papers hal-04540337v1

What circular dichroism spectroscopy teaches us about solvation

Sascha Jähnigen , Jessica Bowles , Jennifer Dupont , Sébastien Hartweg , Madhusree Roy Chowdhury
Rencontres du GDR Solvate, May 2022, Paris, France
Conference papers hal-04337471v1

Vibrational Circular Dichroism Spectroscopy with AMOEBA

Carine Clavaguera
Tinker Meeting 2022, Jun 2022, Bethesda (Washington DC), United States
Conference papers hal-04310861v1

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
Conference papers hal-04459833v1

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
Conference papers hal-04310853v1

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
Conference papers hal-04459666v1

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
Conference papers hal-04310846v1

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
Conference papers hal-04459748v1

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
Conference papers 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
Conference papers hal-04459730v1

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

Valeriu Cemortan , Maxime Tricoire , Jules Moutet , Ding Wang , Thomas Simler
EuCOMC XXIV Virtual Conference, Sep 2021, Online, France
Conference papers 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
Conference papers hal-04459810v1

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

Valeriu Cemortan , Maxime Tricoire , Jules Moutet , Ding Wang , Thomas Simler
The XXIX. Tage der Seltenen Erden – Terrae Rarae 2021, Sep 2021, Montpellier, France
Conference papers hal-04540296v1

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
Conference papers hal-04459756v1

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
Réunion plénière du GDR SolvATE, Nov 2020, On line, France
Conference papers hal-04459786v1

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
Conference papers 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
Conference papers 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
Conference papers hal-04504123v1

Some tools for vibrational spectroscopy in Tinker

Carine Clavaguera
Charmm-Tinker meeting, Jul 2019, Sorbonne Université, Paris, France
Conference papers hal-04058340v1

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
Conference papers hal-04058338v1

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
Conference papers hal-04310838v1

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
Conference papers hal-04540085v1

A Strategy for Modeling the Infrared Spectra of Ion-containing Water Drops

Carine Clavaguera
Journées scientifiques SolvATE 2018, 2018, Nancy, France
Conference papers hal-04310840v1

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
Conference papers 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
Conference papers hal-04540120v1

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
Conference papers 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
Conference papers hal-00088476v1

Developments of model potentials to study lanthanide-molecule clusters

C. Clavaguéra , V. Brenner , J.-P. Dognon
tamc4, 2004, Toulouse, France
Conference papers hal-00085928v1

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
Conference papers hal-00086282v1

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
Conference papers hal-00125150v1

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
Quantum Day Paris-Saclay, Oct 2023, Orsay, France
Conference poster hal-04231274v1

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
Journée scientifique de la fédération de Chimie Physique de Paris Saclay (CPPS), Jul 2023, Orsay, France
Conference poster 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 Noblet
SolvATE2023: 6th Meeting of the SolvATE Network, Nov 2023, Nancy, France
Conference poster 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 Noblet
JTMS 2023 : Journées "Théorie, Modélisation et Simulation", Oct 2023, Strasbourg, France
Conference poster 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 Noblet
Congrès Général des 150 ans de la Société Française de Physique (SFP), Jul 2023, Paris, France
Conference poster hal-04231133v1

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

Valeriu Cemortan , Jules Moutet , Thomas Simler , Maxime Tricoire , Grégory Nocton
Day of the Physical Chemistry Department of Paris-Saclay, Jun 2022, Saclay, France
Conference poster 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
Conference poster hal-04541753v1

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
Conference poster hal-04541755v1

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
Journée scientifique de la fédérartion de Chimie Physique de Paris Saclay (CPPS), 2019, Orsay, France. 2019
Conference poster hal-04058924v1

Division de Chimie Physique

Debora Scuderi , Sophie Sobanska , Paul Rigny , Patrice Malfreyt , Stanislas Pomeret
EDP Sciences. Les 150 ans de la Société Française de Physique, pp.219, 2023, 978-2-7598-3075-6
Book sections 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⟩
Book sections cea-02363520v1