Atomic Insights into the Events Governing the Borosilicate Glass–Water Interface

Autor: Stéphane Gin, J.M. Delaye, Rodolphe Pollet, Hicham Jabraoui, Thibault Charpentier

Publikováno v: Journal of Physical Chemistry C
Journal of Physical Chemistry C, American Chemical Society, In press, 125 (14), pp.7919-7931. ⟨10.1021/acs.jpcc.1c00388⟩
Journal of Physical Chemistry C, In press, 125 (14), pp.7919-7931. ⟨10.1021/acs.jpcc.1c00388⟩

International audience; An atomistic understanding of the mechanisms that govern the borosilicate glass–water interface is highly needed to obtain initial assessments of the phenomena occurring during the degradation of nuclear waste forms. To this

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f391bdf96d5ccda9bb9b635517a979fc
https://doi.org/10.1021/acs.jpcc.1c00388

Reversible hydration of α-dicarbonyl compounds from ab initio metadynamics simulations: comparison between pyruvic and glyoxylic acids in aqueous solution

Autor: Wutharath Chin, Rodolphe Pollet

Publikováno v: Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, In press, 125 (11), pp.2942-2951. ⟨10.1021/acs.jpcb.0c09748⟩
Journal of Physical Chemistry B, In press, 125 (11), pp.2942-2951. ⟨10.1021/acs.jpcb.0c09748⟩

International audience; Glyoxylic and pyruvic oxoacids are widely available in the atmosphere as gas phase clusters, particles or in wet aerosols. In aqueous conditions, they undergo interconversion between the unhydrated oxo and the gem-diol forms,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2fc141cb5ad5cc6c2bc0499e5db5569c
https://hal-cea.archives-ouvertes.fr/cea-03171716

An ab initio CASSCF study of zero field splitting fluctuations in the octet ground state of aqueous [Gd(iii)(HPDO3A)(H

Autor: Shehryar, Khan, Rodolphe, Pollet, Rodolphe, Vuilleumier, Jozef, Kowalewski, Michael, Odelius

Publikováno v: The Journal of chemical physics. 147(24)

In this work, we present ab initio calculations of the zero-field splitting (ZFS) of a gadolinium complex [Gd(iii)(HPDO3A)(H

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::005f2c5cd5dac5a8a5136f9f0f14364d
https://pubmed.ncbi.nlm.nih.gov/29289121

Proton-exchange in a paramagnetic chemical exchange saturation transfer agent from experimental studies and ab initio metadynamicssimulation

Autor: Philippe Durand, Rodolphe Pollet, Éva Tóth, Célia S. Bonnet, Pascal Retailleau

Publikováno v: Inorganic Chemistry
Inorganic Chemistry, American Chemical Society, 2017, 56, pp.4317-4323. ⟨10.1021/acs.inorgchem.6b02773⟩
Inorganic Chemistry, 2017, 56, pp.4317-4323. ⟨10.1021/acs.inorgchem.6b02773⟩

International audience; The proton-exchange process between water and a carbamate has been studied experimentally and theoretically in a lanthanide-based paramagnetic chemical exchange saturation transfer agent endowed with potential multimodality de

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::700ed9aa28433cdfb80b0280fe2910ae
https://hal-cea.archives-ouvertes.fr/cea-01496904

An Isolated CO2 Adduct of a Nitrogen Base: Crystal and Electronic Structures

Autor: Rodolphe Pollet, Claude Villiers, Jean-Pierre Dognon, Michel Ephritikhine, Pierre Thuéry

Publikováno v: Angewandte Chemie International Edition. 49:3465-3468

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c79814bb2e4bde1601bee77aee537727
https://doi.org/10.1002/anie.201001035