| A Predicted Organometallic Series Following a 32-Electron Principle: An@C28 (An = Th, Pa+, U2+, Pu4+) JP Dognon, C Clavaguéra, P Pyykkö Journal of the American Chemical Society 131 (1), 238-243, 2009 | 120 | 2009 |
| Molecular dynamics study of the hydration of lanthanum (III) and europium (III) including many-body effects C Clavaguéra, R Pollet, JM Soudan, V Brenner, JP Dognon The Journal of Physical Chemistry B 109 (16), 7614-7616, 2005 | 100 | 2005 |
| Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies C Clavaguéra-Sarrio, V Vallet, D Maynau, CJ Marsden The Journal of chemical physics 121 (11), 5312-5321, 2004 | 100 | 2004 |
| Modeling of uranyl cation− water clusters C Clavaguéra-Sarrio, V Brenner, S Hoyau, CJ Marsden, P Millié, ... The Journal of Physical Chemistry B 107 (13), 3051-3060, 2003 | 96 | 2003 |
| Towards a 32‐Electron Principle: Pu@Pb12 and Related Systems JP Dognon, C Clavaguéra, P Pyykkö Angewandte Chemie 119 (9), 1449-1452, 2007 | 95 | 2007 |
| Towards a 32‐Electron Principle: Pu@Pb12 and Related Systems JP Dognon, C Clavaguéra, P Pyykkö Angewandte Chemie 119 (9), 1449-1452, 2007 | 95 | 2007 |
| Calculated lanthanide contractions for molecular trihalides and fully hydrated ions: The contributions from relativity and 4f-shell hybridization C Clavaguéra, JP Dognon, P Pyykkö Chemical physics letters 429 (1-3), 8-12, 2006 | 89 | 2006 |
| 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, C Clavaguéra, PY Ren, JC Wu, N Gresh, ... Theoretical Chemistry Accounts 131, 1-14, 2012 | 76 | 2012 |
| Theoretical study of the hydrated Gd3+ ion: Structure, dynamics, and charge transfer C Clavaguéra, F Calvo, JP Dognon The Journal of chemical physics 124 (7), 2006 | 74 | 2006 |
| Modeling Complexes of the Uranyl Ion UO2L2n+: Binding Energies, Geometries, and Bonding Analysis C Clavaguéra-Sarrio, S Hoyau, N Ismail, CJ Marsden The Journal of Physical Chemistry A 107 (22), 4515-4525, 2003 | 68 | 2003 |
| Lanthanidocenes: synthesis, structure, and bonding of linear sandwich complexes of lanthanides M Xemard, S Zimmer, M Cordier, V Goudy, L Ricard, C Clavaguera, ... Journal of the American Chemical Society 140 (43), 14433-14439, 2018 | 55 | 2018 |
| Simulating electron dynamics in polarizable environments X Wu, JM Teuler, F Cailliez, C Clavaguéra, DR Salahub, A de la Lande Journal of Chemical Theory and Computation 13 (9), 3985-4002, 2017 | 54 | 2017 |
| Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics A Marjolin, C Gourlaouen, C Clavaguéra, PY Ren, JP Piquemal, ... Journal of molecular modeling 20, 1-7, 2014 | 47 | 2014 |
| Structure of sodiated octa-glycine: IRMPD spectroscopy and molecular modeling D Semrouni, OP Balaj, F Calvo, CF Correia, C Clavaguéra, G Ohanessian Journal of the American Society for Mass Spectrometry 21 (5), 728-738, 2010 | 47 | 2010 |
| Globule to helix transition in sodiated polyalanines JK Martens, I Compagnon, E Nicol, TB McMahon, C Clavaguéra, ... The Journal of Physical Chemistry Letters 3 (22), 3320-3324, 2012 | 44 | 2012 |
| Calculation of harmonic and anharmonic vibrational wavenumbers for triatomic uranium compounds XUY C Clavaguéra-Sarrio, N Ismail, CJ Marsden, D Bégué, C Pouchan Chemical physics 302 (1-3), 1-11, 2004 | 44 | 2004 |
| Ab Initio Extension of the AMOEBA Polarizable Force Field to Fe2+ D Semrouni, WC Isley III, C Clavaguéra, JP Dognon, CJ Cramer, ... Journal of chemical theory and computation 9 (7), 3062-3071, 2013 | 42 | 2013 |
| A new, centered 32-electron system: the predicted [U@ Si 20] 6−-like isoelectronic series JP Dognon, C Clavaguéra, P Pyykkö Chemical Science 3 (9), 2843-2848, 2012 | 42 | 2012 |
| Accurate static electric dipole polarizability calculations of+ 3 charged lanthanide ions C Clavaguéra, JP Dognon Chemical physics 311 (1-2), 169-176, 2005 | 40 | 2005 |
| Structures and IR spectra of the gramicidin S peptide: pushing the quest for low-energy conformations K Joshi, D Semrouni, G Ohanessian, C Clavaguéra The Journal of Physical Chemistry B 116 (1), 483-490, 2012 | 37 | 2012 |
