Modeling environment effect on heavy-element ...
Type de document :
Partie d'ouvrage
Titre :
Modeling environment effect on heavy-element compounds
Auteur(s) :
Olejniczak, Malgorzata [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Vallet, Valérie [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Severo Pereira Gomes, Andre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Physico-Chimie Moléculaire Théorique [PCMT]
Vallet, Valérie [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Severo Pereira Gomes, Andre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Éditeur(s) ou directeur(s) scientifique(s) :
Yanez, Manuel
Boyd, Russell J.
Boyd, Russell J.
Titre de l’ouvrage :
Comprehensive Computational Chemistry
Éditeur :
Elsevier
Date de publication :
2024
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Résumé en anglais : [en]
Modeling the behavior of molecular complexes containing one or more heavy elements by means of electronic structure calculations, in particular when attempting to understand their molecular properties, is a very challenging ...
Lire la suite >Modeling the behavior of molecular complexes containing one or more heavy elements by means of electronic structure calculations, in particular when attempting to understand their molecular properties, is a very challenging task since one has to account not only for electron correlation and relativistic effects but in many cases consider the effect of other species in their vicinity as well. In this chapter, we address how such environment effects can be taken into account in a computationally efficient manner through different flavors of so-called embedding theories, underscoring the applicability, strengths, and weaknesses of the most commonly used approaches.Lire moins >
Lire la suite >Modeling the behavior of molecular complexes containing one or more heavy elements by means of electronic structure calculations, in particular when attempting to understand their molecular properties, is a very challenging task since one has to account not only for electron correlation and relativistic effects but in many cases consider the effect of other species in their vicinity as well. In this chapter, we address how such environment effects can be taken into account in a computationally efficient manner through different flavors of so-called embedding theories, underscoring the applicability, strengths, and weaknesses of the most commonly used approaches.Lire moins >
Langue :
Anglais
Audience :
Internationale
Vulgarisation :
Non
Projet ANR :
Source :