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The Journal of Chemical Physics|May 6, 2006
Ultrasoft pseudopotentials for lanthanide solvation complexes: core or valence character of the 4f electronsRodolphe Pollet, Carine Clavaguéra, Jean-Pierre Dognon
Physical Chemistry Chemical Physics : PCCP|December 22, 2009
Gas phase folding of an (Ala)4 neutral peptide chain: spectroscopic evidence for the formation of a beta-hairpin H-bonding patternEric Gloaguen, Rodolphe Pollet, François Piuzzi, et al.
The Journal of Chemical Physics|January 1, 2018
An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H2O)]Shehryar Khan, Rodolphe Pollet, Rodolphe Vuilleumier, et al.
Proceedings of the National Academy of Sciences of the United States of America|December 21, 2007
Dynamical magnetostructural properties of Anabaena ferredoxinEduard Schreiner, Nisanth N Nair, Rodolphe Pollet, et al.
The Journal of Chemical Physics|April 9, 2022
Behaviors of sodium and calcium ions at the borosilicate glass-water interface: Gaining new insights through an ab initio molecular dynamics studyHicham Jabraoui, Thibault Charpentier, Stéphane Gin, et al.
Journal of Chemical Theory and Computation|December 4, 2015
Magnetostructural Dynamics with the Extended Broken Symmetry Formalism: Antiferromagnetic [2Fe-2S] ComplexesNisanth N Nair, Eduard Schreiner, Rodolphe Pollet, et al.
Inorganic Chemistry|March 28, 2017
Proton Exchange in a Paramagnetic Chemical Exchange Saturation Transfer Agent from Experimental Studies and ab Initio Metadynamics SimulationRodolphe Pollet, Célia S Bonnet, Pascal Retailleau, et al.
Physical Chemistry Chemical Physics : PCCP|April 21, 2022
Excited state dynamics of normal dithienylethene molecules either isolated or deposited on an argon clusterAude Lietard, Giovanni Piani, Rodolphe Pollet, et al.
The Journal of Physical Chemistry. A|October 13, 2009
Experimental and theoretical investigation of the aromatic-aromatic interaction in isolated capped dipeptidesEric Gloaguen, Haydee Valdes, Francesca Pagliarulo, et al.
The Journal of Physical Chemistry. B|May 18, 2026
Urea Disrupts Lithium Solvation Shells: Multinuclear NMR and MD Insights into Aqueous Electrolytes Based on Deep Eutectic SolventsRodolphe Pollet, Perrine Da Silva, Ziyao Peng, et al.
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