Notice bibliographique
- Notice
Type(s) de contenu et mode(s) de consultation : Texte noté : sans médiation
Titre(s) : Rare earth elements and actinides [Texte imprimé] : progress in computational science applications / Deborah A. Penchoff, editor,... Theresa L. Windus, editor,... Charles C. Peterson, editor,... ; sponsored by the division of nuclear chemistry and technology
Publication : Washington, DC : American chemical society, copyright 2021
Description matérielle : 1 vol. (X-397 p.) : ill. ; 27 cm
Collection : ACS symposium series ; 1388
Lien à la collection : ACS symposium series
Note(s) : Notes bibliogr. Index
Autre(s) auteur(s) : Penchoff, Deborah A.. Éditeur scientifique
Windus, Theresa L.. Éditeur scientifique
Peterson, Charles Campbell. Éditeur scientifique
American chemical society. Division of nuclear chemistry and technology. Éditeur scientifique
Sujet(s) : Métaux des terres rares -- Simulation par ordinateur
Métaux des terres rares -- Modèles mathématiques
Actinides -- Simulation par ordinateur
Actinides -- Modèles mathématiques
Radiochimie
Chimie nucléaire
Indice(s) Dewey :
546.41 (23e éd.) = Éléments des terres rares (chimie) ; 546.42 (23e éd.) = Actinides (chimie)
Identifiants, prix et caractéristiques : ISBN 9780841298255 (rel.)
Identifiant de la notice : ark:/12148/cb47084909n
Notice n° :
FRBNF47084909
(notice reprise d'un réservoir extérieur)
Table des matières : An introduction to high performance computing and its intersection with advances in
modeling rare earth elements and actinides ; The periodic table and the f elements
; Rare earth elements and critical materials : uses and availability ; A brief overview
of radiochemistry ; A brief on nuclear waste at Hanford Site and a computational
analysis of uranyl nitrate with and without tributyl phosphate ; Computational image
techniques for analyzing lanthanide and actinide morphology ; Advances in structure
prediction of lanthanides and actinides with genetic algorithms ; Opportunities for
computational development in laser induced breakdown spectroscopy (LIBS) ; Computation
of vibrational excitations in XPS spectroscopy ; On the finite nuclear effect and
gaussian basis sets for four-component Dirac Hartree-Fock calculations ; Tailored
computational approaches to interrogate heavy element chemistry and structure in condensed
phase ; Essential aspects of solvent effects and solution conditions upon the modeling
and simulation of lanthanide and actinide complexes ; Targeted alpha therapy ; Electronic
structure and spectroscopy of f-element tris(cyclopentadienyl) complexes ; Development
of an open-source tool for basis set optimizations and application to the development
of a quadruple-[zeta] segmented basis set for actinium ; Computational modeling of
diphosphine oxide and diglycolamide ligand complexation to lanthanides and extraction
from acidic media ; Molecular dynamics simulations of u(III) and u(IV) in molten
chlorides.
