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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
Article dans une revue
hal-04489317v1
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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
Article dans une revue
hal-04209119v1
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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
Article dans une revue
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
Article dans une revue
hal-04055173v1
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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
Article dans une revue
hal-04298900v1
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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⟩
Article dans une revue
hal-04167356v1
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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
Article dans une revue
hal-04272389v1
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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
Article dans une revue
hal-03677547v1
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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
Article dans une revue
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
Article dans une revue
hal-04089741v1
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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
Article dans une revue
hal-03163652v1
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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
Article dans une revue
hal-03321641v1
|
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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
Article dans une revue
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
Article dans une revue
hal-03322216v1
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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
Article dans une revue
hal-03430084v1
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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
Article dans une revue
hal-02941564v1
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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
Article dans une revue
hal-03014777v1
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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
Article dans une revue
hal-02161622v1
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Vibrational spectroscopy of deprotonated peptides containing an acidic side chain
Edith Nicol
,
Carine Clavaguéra
,
Gilles Ohanessian
Article dans une revue
hal-02161605v1
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Reversible electron transfer in organolanthanide chemistry
Arnaud Jaoul
,
Maxime Tricoire
,
Jules Moutet
,
Marie Cordier
,
Carine Clavaguera
Article dans une revue
hal-02263516v1
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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
Article dans une revue
cea-02418710v1
|
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Strategy for Modeling the Infrared Spectra of Ion-Containing Water Drops
Florian Thaunay
,
Chandramohan Jana
,
Carine Clavaguéra
,
Gilles Ohanessian
Article dans une revue
hal-02161555v1
|
|
Small molecule activation with divalent samarium triflate: a synergistic effort to cleave O2
Mathieu Xemard
,
Marie Cordier
,
Elisa Louyriac
,
Laurent Maron
,
Carine Clavaguera
Article dans une revue
hal-01999446v1
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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
Article dans une revue
hal-01999492v1
|
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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
Article dans une revue
hal-02126731v1
|
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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
Article dans une revue
hal-01999955v1
|
|
Dynamics of ions in a water drop using the AMOEBA polarizable force field
Florian Thaunay
,
Gilles Ohanessian
,
Carine Clavaguera
Article dans une revue
hal-01999944v1
|
|
Simulating Electron Dynamics in Polarizable Environments
Xiaojing Wu
,
Jean-Marie Teuler
,
Fabien Cailliez
,
Carine Clavaguéra
,
Dennis Salahub
Article dans une revue
hal-04032498v1
|
|
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
Article dans une revue
hal-02412428v1
|
|
Reductive Disproportionation of CO2 with Bulky Divalent Samarium Complexes
Mathieu Xemard
,
Violaine Goudy
,
Augustin Braun
,
Maxime Tricoire
,
Marie Cordier
Article dans une revue
hal-01961152v1
|
|
Electronic Structures of Mono-Oxidized Copper and Nickel Phosphasalen Complexes
Irene Mustieles marín
,
Thibault Cheisson
,
Rohit Singh-Chauhan
,
Christian Herrero
,
Marie Cordier
Article dans une revue
hal-01999545v1
|
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Assessment of Density Functionals for Computing Thermodynamic Properties of Lanthanide Complexes
Arnaud Jaoul
,
Grégory Nocton
,
Carine Clavaguera
Article dans une revue
hal-01999557v1
|
|
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
Article dans une revue
hal-01999550v1
|
|
Divalent Thulium Triflate: A Structural and Spectroscopic Study
Mathieu Xémard
,
Arnaud Jaoul
,
Marie Cordier
,
Florian Molton
,
Olivier Cador
Article dans une revue
hal-01501269v1
|
|
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 Piani
Article dans une revue
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
Article dans une revue
hal-02307872v1
|
|
Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field
Florian Thaunay
,
Jean-Pierre Dognon
,
Gilles Ohanessian
,
Carine Clavaguéra
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
Article dans une revue
hal-02161616v1
|
|
Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field †
Florian Thaunay
,
Jean-Pierre Dognon
,
Gilles Ohanessian
,
Carine Clavaguéra
Article dans une revue
hal-01228686v1
|
|
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
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
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
Article dans une revue
hal-01111619v1
|
|
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
Article dans une revue
hal-01157657v1
|
|
Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds
Ashwani Sharma
,
Gilles Ohanessian
,
Carine Clavaguera
Article dans une revue
hal-02003794v1
|
|
Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+
David Semrouni
,
William C. Isley
,
Carine Clavaguera
,
Jean-Pierre Dognon
,
Christopher J. Cramer
Article dans une revue
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
Article dans une revue
hal-00880177v1
|
|
Relationship between conformational dynamics and electron transfer in a desolvated peptide. Part I. Structures.
David Semrouni
,
Carine Clavaguera
,
Gilles Ohanessian
,
Joel H. Parks
Article dans une revue
hal-00880173v1
|
|
Relationship between conformational dynamics and electron transfer in a desolvated peptide. Part II. Temperature dependence.
Joel H. Parks
,
David Semrouni
,
Carine Clavaguera
,
Gilles Ohanessian
Article dans une revue
hal-00880174v1
|
|
Theoretical Insights into the Nature of Divalent Lanthanide-Ligand Interactions
Stephanie Labouille
,
Carine Clavaguera
,
Francois Nief
Article dans une revue
hal-00880176v1
|
|
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⟩
Article dans une revue
hal-00880178v1
|
|
Understanding the structure and electronic properties of Th4+-water complexes
Christophe Gourlaouen
,
Carine Clavaguéra
,
Aude Marjolin
,
Jean-Philip Piquemal
,
Jean-Pierre Dognon
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
Article dans une revue
hal-00880181v1
|
|
Structure of sodiated polyglycines.
O. Petru Balaj
,
David Semrouni
,
Vincent Steinmetz
,
Edith Nicol
,
Carine Clavaguera
Article dans une revue
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. Wu
Article dans une revue
hal-00904389v1
|
|
Structures and IR spectra of the Gramicidin S peptide: pushing the quest for low-energy conformations.
Kaustubh Joshi
,
David Semrouni
,
Gilles Ohanessian
,
Carine Clavaguera
Article dans une revue
hal-00904387v1
|
|
Globule to Helix Transition in Sodiated Polyalanines
Jonathan K. Martens
,
Isabelle Compagnon
,
Edith Nicol
,
Terry B. Mcmahon
,
Carine Clavaguera
Article dans une revue
hal-00904399v1
|
|
Free energy simulations of a GTPase: GTP and GDP binding to archaeal initiation factor 2.
Priyadarshi Satpati
,
Carine Clavaguera
,
Gilles Ohanessian
,
Thomas Simonson
Article dans une revue
hal-00764855v1
|
|
Theoretical study of the bent U(η8-C8H8)2(CN)- complex
Carine Clavaguéra
,
Jean-Pierre Dognon
Article dans une revue
hal-00904591v1
|
|
Structure of singly hydrated, protonated phospho-tyrosine
D. Scuderi
,
J. M. Bakker
,
S. Durand
,
P. Maitre
,
A. Sharma
Article dans une revue
hal-00904589v1
|
|
The shape of gaseous n-butylbenzene: assessment of computational methods and comparison with experiments.
Stephanie Halbert
,
Carine Clavaguera
,
Guy Bouchoux
Article dans une revue
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
Article dans une revue
hal-00926669v1
|
|
Structure of sodiated octa-glycine: IRMPD spectroscopy and molecular modeling.
David Semrouni
,
O Petru Balaj
,
Florent Calvo
,
Catarina F Correia
,
Carine Clavaguéra
Article dans une revue
hal-00528518v1
|
|
Assessment of density functionals for predicting the infrared spectrum of sodiated octa-glycine.
David Semrouni
,
Carine Clavaguéra
,
Jean-Pierre Dognon
,
Gilles Ohanessian
Article dans une revue
hal-00904592v1
|
|
Chemical properties of the predicted 32-electron systems Pu@Sn12 and Pu@Pb12
Jean-Pierre Dognon
,
Carine Clavaguéra
,
P. Pyykkö
Article dans une revue
hal-00904593v1
|
|
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
|
|
Electronic Spectrum of Tryptophan-Phenylalanine. A Correlated Ab Initio and Time-Dependent Density Functional Theory Study
Carine Clavaguéra
,
François Piuzzi
,
Jean-Pierre Dognon
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
Article dans une revue
hal-00904650v1
|
|
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
Article dans une revue
hal-00330029v1
|
|
IRMPD spectroscopy of a protonated, phosphorylated dipeptide.
Catarina F Correia
,
Carine Clavaguera
,
Undine Erlekam
,
Debora Scuderi
,
Gilles Ohanessian
Article dans une revue
hal-00528510v1
|
|
Towards a 32-electron principle : Pu@Pb12 and related systems
Jean-Pierre Dognon
,
Carine Clavaguéra
,
Pekka Pyykkö
Article dans une revue
hal-00931784v1
|
|
Theoretical study of the hydrated Gd3+ ion: Structure, dynamics, and charge transfer
C. Clavaguéra
,
Florent Calvo
,
J.-P. Dognon
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
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
Article dans une revue
hal-00083928v1
|
|
Ultrasoft pseudopotentials for lanthanide solvation complexes: Core or valence character of the 4f electrons
R. Pollet
,
C. Clavaguéra
,
J.-P. Dognon
Article dans une revue
hal-00270382v1
|
|
Accurate static electric dipole polarizability calculation of +3 charged lanthanide ions
Carine Clavaguéra
,
Jean-Pierre Dognon
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
Article dans une revue
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
Article dans une revue
hal-01598747v1
|
|
Modeling of uranyl cation-water clusters
C. Clavaguéra
,
V. Brenner
,
Sophie Hoyau
,
Colin J. Marsden
,
P. Millie
Article dans une revue
hal-00094561v1
|