Carine Clavaguéra - Publications

Affiliations: 
Ecole Polytechnique - CNRS 

46 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Thaunay F, Calvo F, Nicol E, Ohanessian G, Clavaguera C. Infrared Spectra of Deprotonated Dicarboxylic Acids: IRMPD Spectroscopy and Empirical Valence Bond Modeling. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 30695125 DOI: 10.1002/Cphc.201800947  0.8
2018 Kumar M, Simonson T, Ohanessian G, Clavaguéra C. Corrigendum: Structure and Thermodynamics of Mg:Phosphate Interactions in Water: A Simulation Study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 19: 1117. PMID 29733114 DOI: 10.1002/Cphc.201800205  0.8
2017 Thaunay F, Jana C, Clavaguera C, Ohanessian G. A Strategy for Modeling the Infrared Spectra of Ion-Containing Water Drops. The Journal of Physical Chemistry. A. PMID 29266957 DOI: 10.1021/Acs.Jpca.7B10554  0.8
2015 Lepere V, Le Barbu-Debus K, Clavaguéra C, Scuderi D, Piani G, Simon AL, Chirot F, MacAleese L, Dugourd P, Zehnacker A. Chirality-dependent structuration of protonated or sodiated polyphenylalanines: IRMPD and ion mobility studies. Physical Chemistry Chemical Physics : Pccp. PMID 26679547 DOI: 10.1039/C5Cp06768E  0.84
2015 Thaunay F, Dognon JP, Ohanessian G, Clavaguéra C. Vibrational mode assignment of finite temperature infrared spectra using the AMOEBA polarizable force field. Physical Chemistry Chemical Physics : Pccp. 17: 25968-77. PMID 26214153 DOI: 10.1039/C5Cp02270C  0.84
2015 Thaunay F, Clavaguéra C, Ohanessian G. Hydration of the sulfate dianion in cold nanodroplets: SO4(2-)(H2O)12 and SO4(2-)(H2O)13. Physical Chemistry Chemical Physics : Pccp. 17: 25935-45. PMID 26102590 DOI: 10.1039/C5Cp02557E  0.84
2015 Kumar M, Simonson T, Ohanessian G, Clavaguéra C. Structure and thermodynamics of Mg:phosphate interactions in water: a simulation study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 658-65. PMID 25528981 DOI: 10.1002/Cphc.201402685  0.84
2014 Semrouni D, Sharma A, Dognon JP, Ohanessian G, Clavaguéra C. Finite Temperature Infrared Spectra from Polarizable Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 10: 3190-9. PMID 26588289 DOI: 10.1021/Ct5004065  0.84
2014 Marjolin A, Gourlaouen C, Clavaguéra C, Ren PY, Piquemal JP, Dognon JP. Hydration Gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics. Journal of Molecular Modeling. 20: 2471. PMID 25296890 DOI: 10.1007/S00894-014-2471-6  0.84
2014 Sharma A, Ohanessian G, Clavaguéra C. Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds. Journal of Molecular Modeling. 20: 2426. PMID 25146430 DOI: 10.1007/S00894-014-2426-Y  0.8
2014 Jacquot L, Xémard M, Clavaguéra C, Nocton G. Multiple one-electron transfers in bipyridine complexes of bis(phospholyl) thulium Organometallics. 33: 4100-4106. DOI: 10.1021/Om500607R  0.84
2014 Semrouni D, Sharma A, Dognon JP, Ohanessian G, Clavaguéra C. Finite temperature infrared spectra from polarizable molecular dynamics simulations Journal of Chemical Theory and Computation. 10: 3190-3199. DOI: 10.1021/ct5004065  0.84
2014 Sharma A, Ohanessian G, Clavaguéra C. Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds Journal of Molecular Modeling. 20. DOI: 10.1007/s00894-014-2426-y  0.84
2013 Semrouni D, Isley WC, Clavaguéra C, Dognon JP, Cramer CJ, Gagliardi L. Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe(2.). Journal of Chemical Theory and Computation. 9: 3062-71. PMID 26583987 DOI: 10.1021/Ct400237R  0.84
2013 Parks JH, Semrouni D, Clavaguéra C, Ohanessian G. Relationship between conformational dynamics and electron transfer in a desolvated peptide. Part II. Temperature dependence. The Journal of Physical Chemistry. B. 117: 1756-69. PMID 23297809 DOI: 10.1021/Jp3078437  0.84
2013 Semrouni D, Clavaguéra C, Ohanessian G, Parks JH. Relationship between conformational dynamics and electron transfer in a desolvated peptide. Part I. Structures. The Journal of Physical Chemistry. B. 117: 1746-55. PMID 23297778 DOI: 10.1021/Jp3078375  0.84
2013 Gourlaouen C, Clavaguéra C, Marjolin A, Piquemal JP, Dognon JP. Understanding the structure and electronic properties of Th 4+-water complexes Canadian Journal of Chemistry. 91: 821-831. DOI: 10.1139/Cjc-2012-0546  0.84
2013 Labouille S, Clavaguéra C, Nief F. Theoretical insights into the nature of divalent lanthanide-ligand interactions Organometallics. 32: 1265-1271. DOI: 10.1021/Om301018U  0.84
2013 Semrouni D, Isley WC, Clavaguéra C, Dognon JP, Cramer CJ, Gagliardi L. Ab initio extension of the AMOEBA polarizable force field to Fe 2+ Journal of Chemical Theory and Computation. 9: 3062-3071. DOI: 10.1021/ct400237r  0.84
2013 Marjolin A, Gourlaouen C, Clavaguéra C, Dognon JP, Piquemal JP. Towards energy decomposition analysis for open and closed shell f-elements mono aqua complexes Chemical Physics Letters. 563: 25-29. DOI: 10.1016/J.Cplett.2013.01.066  0.84
2012 Balaj OP, Semrouni D, Steinmetz V, Nicol E, Clavaguéra C, Ohanessian G. Structure of sodiated polyglycines Chemistry - a European Journal. 18: 4583-4592. PMID 22389058 DOI: 10.1002/Chem.201102812  0.84
2012 Joshi K, Semrouni D, Ohanessian G, Clavaguéra C. Structures and IR spectra of the Gramicidin S peptide: pushing the quest for low-energy conformations. The Journal of Physical Chemistry. B. 116: 483-90. PMID 22087728 DOI: 10.1021/Jp207102V  0.84
2012 Dognon JP, Clavaguéra C, Pyykkö P. A new, centered 32-electron system: The predicted [U@Si 20] 6--like isoelectronic series Chemical Science. 3: 2843-2848. DOI: 10.1039/C2Sc20448G  0.84
2012 Martens JK, Compagnon I, Nicol E, McMahon TB, Clavaguéra C, Ohanessian G. Globule to helix transition in sodiated polyalanines Journal of Physical Chemistry Letters. 3: 3320-3324. DOI: 10.1021/Jz301326W  0.84
2012 Joshi K, Semrouni D, Ohanessian G, Clavaguéra C. Structures and IR spectra of the gramicidin s peptide: Pushing the quest for low-energy conformations Journal of Physical Chemistry B. 116: 483-490. DOI: 10.1021/jp207102v  0.84
2012 Marjolin A, Gourlaouen C, Clavaguéra C, Ren PY, Wu JC, Gresh N, Dognon JP, Piquemal JP. Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: From gas-phase energetics to hydration free energies Theoretical Chemistry Accounts. 131: 1-14. DOI: 10.1007/S00214-012-1198-7  0.84
2011 Satpati P, Clavaguéra C, Ohanessian G, Simonson T. Free energy simulations of a GTPase: GTP and GDP binding to archaeal initiation factor 2. The Journal of Physical Chemistry. B. 115: 6749-63. PMID 21534562 DOI: 10.1021/Jp201934P  0.8
2011 Halbert S, Clavaguéra C, Bouchoux G. The shape of gaseous n-butylbenzene: assessment of computational methods and comparison with experiments. Journal of Computational Chemistry. 32: 1550-60. PMID 21328399 DOI: 10.1002/Jcc.21733  0.84
2011 Satpati P, Clavaguéra C, Ohanessian G, Simonson T. Free energy simulations of a GTPase: GTP and GDP binding to archaeal initiation factor 2 Journal of Physical Chemistry B. 115: 6749-6763. DOI: 10.1021/jp201934p  0.84
2011 Scuderi D, Bakker JM, Durand S, Maitre P, Sharma A, Martens JK, Nicol E, Clavaguéra C, Ohanessian G. Structure of singly hydrated, protonated phospho-tyrosine International Journal of Mass Spectrometry. 308: 338-347. DOI: 10.1016/J.Ijms.2011.08.031  0.84
2011 Clavaguéra C, Dognon JP. Theoretical study of the bent U(η8-C8H8)2(CN)- complex Theoretical Chemistry Accounts. 129: 447-452. DOI: 10.1007/S00214-010-0879-3  0.84
2011 De Courcy B, Dognon JP, Clavaguéra C, Gresh N, Piquemal JP. Interactions within the alcohol dehydrogenase Zn(II)-metalloenzyme active site: Interplay between subvalence, electron correlation/dispersion, and charge transfer/induction effects International Journal of Quantum Chemistry. 111: 1213-1221. DOI: 10.1002/Qua.22760  0.84
2010 Semrouni D, Ohanessian G, Clavaguéra C. Structural, energetic and dynamical properties of sodiated oligoglycines: Relevance of a polarizable force field Physical Chemistry Chemical Physics. 12: 3450-3462. PMID 20355287 DOI: 10.1039/B924317H  0.84
2010 Semrouni D, Balaj OP, Calvo F, Correia CF, Clavagura C, Ohanessian G. Structure of Sodiated Octa-Glycine: IRMPD Spectroscopy and Molecular Modeling Journal of the American Society For Mass Spectrometry. 21: 728-738. PMID 20189824 DOI: 10.1016/J.Jasms.2010.01.029  0.84
2010 Semrouni D, Clavaguéra C, Dognon JP, Ohanessian G. Assessment of density functionals for predicting the infrared spectrum of sodiated octa-glycine International Journal of Mass Spectrometry. 297: 152-161. DOI: 10.1016/J.Ijms.2010.08.006  0.84
2010 Dognon JP, Clavaguéra C, Pyykkö P. Chemical properties of the predicted 32-electron systems Pu@Sn12 and Pu@Pb12 Comptes Rendus Chimie. 13: 884-888. DOI: 10.1016/J.Crci.2010.05.012  0.84
2009 Clavaguéra C, Piuzzi F, Dognon JP. Electronic spectrum of tryptophan-phenylalanine. A correlated ab initio and time-dependent density functional theory study. The Journal of Physical Chemistry. B. 113: 16443-8. PMID 19938819 DOI: 10.1021/Jp906969N  0.84
2009 Dognon JP, Clavaguéra C, Pyykkö P. A predicted organometallic series following a 32-electron principle: An@C28 (An = Th, Pa+, U2+, Pu4+). Journal of the American Chemical Society. 131: 238-43. PMID 19055371 DOI: 10.1021/Ja806811P  0.84
2008 Correia CF, Clavaguera C, Erlekam U, Scuderi D, Ohanessian G. IRMPD spectroscopy of a protonated, phosphorylated dipeptide Chemphyschem. 9: 2564-2573. PMID 18979489 DOI: 10.1002/Cphc.200800469  0.84
2008 Réal F, Vallet V, Clavaguéra C, Dognon JP. In silico prediction of atomic static electric-dipole polarizabilities of the early tetravalent actinide ions: Th4+(5f0), Pa4+(5f1), and U4+ ( 5f2) Physical Review a - Atomic, Molecular, and Optical Physics. 78. DOI: 10.1103/Physreva.78.052502  0.84
2007 Dognon JP, Clavaguéra C, Pyykkö P. Towards a 32-electron principle: Pu@Pb12 and related systems. Angewandte Chemie (International Ed. in English). 46: 1427-30. PMID 17225223 DOI: 10.1002/Anie.200604198  0.84
2006 Clavaguéra C, Sansot E, Calvo F, Dognon JP. Gd(III) polyaminocarboxylate chelate: realistic many-body molecular dynamics simulations for molecular imaging applications. The Journal of Physical Chemistry. B. 110: 12848-51. PMID 16805580 DOI: 10.1021/Jp062277C  0.84
2006 Pollet R, Clavaguéra C, Dognon JP. Ultrasoft pseudopotentials for lanthanide solvation complexes: core or valence character of the 4f electrons. The Journal of Chemical Physics. 124: 164103. PMID 16674125 DOI: 10.1063/1.2191498  0.84
2006 Clavaguéra C, Dognon JP, Pyykkö P. Calculated lanthanide contractions for molecular trihalides and fully hydrated ions: The contributions from relativity and 4f-shell hybridization Chemical Physics Letters. 429: 8-12. DOI: 10.1016/J.Cplett.2006.07.094  0.84
2005 Clavaguéra C, Pollet R, Soudan JM, Brenner V, Dognon JP. Molecular dynamics study of the hydration of lanthanum(III) and europium(III) including many-body effects. The Journal of Physical Chemistry. B. 109: 7614-6. PMID 16851881 DOI: 10.1021/Jp051032H  0.84
2005 Clavaguéra C, Dognon JP. Accurate static electric dipole polarizability calculations of +3 charged lanthanide ions Chemical Physics. 311: 169-176. DOI: 10.1016/J.Chemphys.2004.10.014  0.84
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