00000cmm a22000004i 4500 UP-99796217613943152 Buklod 20220208100619.0 m |o d | cr || |||a|a|a 211204s2021 dcu o u eng d 9780841298248 (eISBN) (iLib)UPD-00534171334 DLC DENGII rda eng QD 172 R2 R37 2021eb Rare earth elements and actinides progress in computational science applications Deborah A. Penchoff, Theresa L. Windus, Charles C. Peterson, editors. Washington, DC American Chemical Society [2021] 1 online resource. text rdacontent computer rdamedia online resource rdacarrier ACS symposum series 1388 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. IP based subscription, on campus and remote access. Access via Electronic Resources of the UPD Engineering Library and University Library websites. Electronic reproduction. Washington, DC American Chemical Society 2021. Available via World Wide Web through ACS Publications. Rare earth metals Computer simulation. Rare earth metals Mathematical models. Actinide elements Computer simulation. Actinide elements Mathematical models. High performance computing. Radiochemistry. Nuclear chemistry. Electronic books. Penchoff, Deborah A. editor. Windus, Theresa L. editor. Peterson, Charles C. (Charles Campbell) editor. American Chemical Society. Division of Nuclear Chemistry and Technology sponsoring body. Available for University of the Philippines Diliman via ACS Publications. Click here to access https://pubs.acs.org/doi/book/10.1021/bk-2021-1388 Also available remotely for University of the Philippines Diliman via ACS Publications. Click here to access thru EZproxy https://pubs-acs-org.ezproxy.engglib.upd.edu.ph/doi/book/10.1021/bk-2021-1388 (viewed 11 January 2022) FO UPD DENG-II Electronic Resource