CiNii 図書 - Rare earth elements and actinides : progress in computational science applications

著者

Rare earth elements and actinides : progress in computational science applications

Deborah A. Penchoff, editor, Theresa L. Windus, editor, Charles C. Peterson, editor

（ACS symposum series, 1388）

American Chemical Society, [2021]

Content Type: text (rdacontent), Media Type: unmediated (rdamedia), Carrier Type: volume (rdacarrier)

"Sponsored by the Division of Nuclear Chemistry and Technology."

Includes bibliographical references and index

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