Rare Earth Elements and Actinides: Progress in Computational Science Applications

Deborah A. Penchoff, Theresa L. Windus, Charles C. Peterson, Deborah A. Penchoff, Edward Valeev, Heike Jagode, Piotr Luszczek, Anthony Danalis, George Bosilca, Robert J. Harrison, Jack Dongarra, Theresa L. Windus, Ana de Bettencourt-Dias, Deborah A. Penchoff, Charles B. Sims, Theresa L. Windus, Kenneth G. W. Inn, Ju, Deborah A. Penchoff, Theresa L. Windus, Charles C. Peterson, Deborah A. Penchoff, Theresa L. Windus, Charles C. Peterson

• Publisher: American Chemical Society
• Year: 2021
• Print ISBN: 9780841298248
• eBook ISBN: 9780841298248

Table of contents

• Rare Earth Elements and Actinides: Progress in Computational Science Applications
• ACS Symposium Series1388
• Foreword
• Preface
• Part I: Rare Earth Elements and Actinides: History and Global Challenges
• 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 the Hanford Site and a Computational Analysis of Uranyl Nitrate with and without Tributyl Phosphate
• Part II: Advances in Supercomputing and Methods Development
• 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
• Part III: Applications in Surface Science, Ligand Design, Binding Analysis, and Covalency
• 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-ζ 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
• Editors’ Biographies
• Indexes
• Author Index
• Subject Index
• Preface
• Part I: Rare Earth Elements and Actinides: History and Global Challenges
• 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 the Hanford Site and a Computational Analysis of Uranyl Nitrate with and without Tributyl Phosphate
• Part II: Advances in Supercomputing and Methods Development
• 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
• Part III: Applications in Surface Science, Ligand Design, Binding Analysis, and Covalency
• 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-ζ 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
• Editors’ Biographies
• Indexes
• Author Index
• Subject Index