Accessing Properties of Large Actinide ...
Type de document :
Autre communication scientifique (congrès sans actes - poster - séminaire...): Communication dans un congrès avec actes: Conférence invitée
Titre :
Accessing Properties of Large Actinide systems with Frozen-Density Embedding
Auteur(s) :
Vallet, Valérie [Orateur]
Physico-Chimie Moléculaire Théorique [PCMT]
Olejniczak, Małgorzata [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Réal, Florent [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Severo Pereira Gomes, Andre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]

Physico-Chimie Moléculaire Théorique [PCMT]
Olejniczak, Małgorzata [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Réal, Florent [Auteur]

Physico-Chimie Moléculaire Théorique [PCMT]
Severo Pereira Gomes, Andre [Auteur]

Physico-Chimie Moléculaire Théorique [PCMT]
Titre de la manifestation scientifique :
Pacifichem, The International Chemical Congress of Pacific Basin Societies
Ville :
Honolulu, Hawaii
Pays :
Etats-Unis d'Amérique
Date de début de la manifestation scientifique :
2015-12-14
Date de publication :
2015-12-14
Discipline(s) HAL :
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
The theoretical modeling of lanthanide and actinide complexes in condensed media (in solution, at interfaces or in the solid state) is challenging for theoretical chemistry, due in part to the intrinsic general challenge ...
Lire la suite >The theoretical modeling of lanthanide and actinide complexes in condensed media (in solution, at interfaces or in the solid state) is challenging for theoretical chemistry, due in part to the intrinsic general challenge of devising a reliable model of the species in such environments and the necessity of ‘spectroscopic’ or ‘chemical’ accuracies. One of the promising quantum chemical approaches to treat large systems is the frozen-density embedding theory, in which various levels of theory (wave-function theory and/or density functional theory) can be combined by partitioning the total density into interacting densities of the composing subsystems. We will present on-going methodological developments and applications of this approach to the study of optical transitions and NMR chemical shifts of actinide systems.Lire moins >
Lire la suite >The theoretical modeling of lanthanide and actinide complexes in condensed media (in solution, at interfaces or in the solid state) is challenging for theoretical chemistry, due in part to the intrinsic general challenge of devising a reliable model of the species in such environments and the necessity of ‘spectroscopic’ or ‘chemical’ accuracies. One of the promising quantum chemical approaches to treat large systems is the frozen-density embedding theory, in which various levels of theory (wave-function theory and/or density functional theory) can be combined by partitioning the total density into interacting densities of the composing subsystems. We will present on-going methodological developments and applications of this approach to the study of optical transitions and NMR chemical shifts of actinide systems.Lire moins >
Langue :
Anglais
Comité de lecture :
Oui
Audience :
Internationale
Vulgarisation :
Non
Projet ANR :
Source :