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Groupe TheoSim
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Travaux et publications

Publications récentes
Strategy for Modeling the Infrared Spectra of Ion-Containing Water Drops.
Thaunay, Florian; Jana, Chandramohan; Clavaguéra, Carine; Ohanessian, Gilles
J. Phys. Chem. A 122:832–842 (2018)  
Divalent Thulium Triflate: A Structural and Spectroscopic Study.
Xémard, Mathieu; Jaoul, Arnaud; Cordier, Marie; Molton, Florian; Cador, Olivier; Le Guennic, Boris; Duboc, Carole; Maury, Olivier; Clavaguéra, Carine; Nocton, Grégory
Angew. Chem. Int. Ed. 56:4266–4271 (2017)  
On the accuracy of population analyses based on fitted densities.
de la Lande, Aurélien; Clavaguéra, Carine; Köster, Andreas M
J. Mol. Mod. 23:99−111 (2017)  
Assessment of density functionals for computing thermodynamic properties of lanthanide complexes.
Jaoul, Arnaud; Nocton, Grégory; Clavaguéra, Carine
ChemPhysChem 18:2688−2696 (2017)  
Tuning the Stability of Pd(IV) Intermediates Using a Redox Non-innocent Ligand Combined with an Organolanthanide Fragment.
Goudy, Violaine; Jaoul, Arnaud; Cordier, Marie; Clavaguéra, Carine; Nocton, Grégory
J. Am. Chem. Soc. 139:10633−10636 (2017)