图书简介

Preface; Part I: Rare Earth Elements and Actinides: History and Global Challenges; Chapter 1: An Introduction to High Performance Computing and Its Intersection with Advances in Modeling Rare Earth Elements and Actinides, Deborah A. Penchoff, Edward Valeev, Heike Jagode, Piotr Luszczek, Anthony Danalis, George Bosilca, Robert J. Harrison, Jack Dongarra, and Theresa L. Windus; Chapter 2: The Periodic Table and the f Elements, Ana de Bettencourt-Dias; Chapter 3: Rare Earth Elements and Critical Materials: Uses and Availability, Deborah A. Penchoff, Charles B. Sims, and Theresa L. Windus; Chapter 4: A Brief Overview of Radiochemistry, Kenneth G. W. Inn, Julie G. Ezold, Ashleigh Kimberlin, Paul Benny, J. D. Auxier, Laetitia H. Delmau, and James L. E. Burn; Chapter 5: A Brief on Nuclear Waste at the Hanford Site and a Computational Analysis of Uranyl Nitrate with and without Tributyl Phosphate, Huei Meznarich and Deborah A. Penchoff; Part II: Advances in Supercomputing and Methods Development; Chapter 6: Computational Image Techniques for Analyzing Lanthanide and Actinide Morphology, Cody A. Nizinski, Cuong Ly, Luther W. McDonald, and Tolga Tasdizen; Chapter 7: Advances in Structure Prediction of Lanthanides and Actinides with Genetic Algorithms, Ashley E. Shields; Chapter 8: Opportunities for Computational Development in Laser Induced Breakdown Spectroscopy (LIBS), Jessica L. Bishop; Chapter 9: Computation of Vibrational Excitations in XPS Spectroscopy, Paul S. Bagus and Connie J. Nelin; Chapter 10: On the Finite Nuclear Effect and Gaussian Basis Sets for Four-Component Dirac Hartree--Fock Calculations, Shichao Sun, Torin F. Stetina, Tianyuan Zhang, and Xiaosong Li; Chapter 11: Tailored Computational Approaches to Interrogate Heavy Element Chemistry and Structure in Condensed Phase, Manh-Thuong Nguyen, Jun Zhang, David C. Cantu, Roger Rousseau, and Vassiliki-Alexandra Glezakou; Part III: Applications in Surface Science, Ligand Design, Binding Analysis, and Covalency; Chapter 12: Essential Aspects of Solvent Effects and Solution Conditions upon the Modeling and Simulation of Lanthanide and Actinide Complexes, Nitesh Kumar, Biswajit Sadhu, and Aurora E. Clark; Chapter 13: Targeted Alpha Therapy, Tara Mastren; Chapter 14: Electronic Structure and Spectroscopy of f-Element Tris(cyclopentadienyl) Complexes, Jing Su, Enrique R. Batista, and Ping Yang; Chapter 15: Development of an Open Source Tool for Basis Set Optimizations and Application to the Development of a Quadruple-Z Segmented Basis Set for Actinium, George Schoendorff; Chapter 16: Computational Modeling of Diphosphine Oxide and Diglycolamide Ligand Complexation to Lanthanides and Extraction from Acidic Media, David Poole, Federico Zahariev,Michael Del Viscio,Mark S. Gordon, Theresa L.Windus, and Marilu Perez Garcia; Chapter 17: Molecular Dynamics Simulations of U(III) and U(IV) in Molten Chlorides, Bo Li, Sheng Dai, and De-en Jiang; Editors’ Biographies; Author Index; Subject Index

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