Rare Earth Elements and Actinides: Progress in Computational Science Applications
eBook - PDF

Rare Earth Elements and Actinides: Progress in Computational Science Applications

  1. 408 pages
  2. English
  3. PDF
  4. Available on iOS & Android
eBook - PDF

Rare Earth Elements and Actinides: Progress in Computational Science Applications

Trusted byĀ 375,005 students

Access to over 1 million titles for a fair monthly price.

Study more efficiently using our study tools.

Information

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

Table of contents

  1. Rare Earth Elements and Actinides: Progress in Computational Science Applications
  2. ACS Symposium Series1388
  3. Foreword
  4. Preface
  5. Part I: Rare Earth Elements and Actinides: History and Global Challenges
  6. An Introduction to High Performance Computing and Its Intersection with Advances in Modeling Rare Earth Elements and Actinides
  7. The Periodic Table and the f Elements
  8. Rare Earth Elements and Critical Materials: Uses and Availability
  9. A Brief Overview of Radiochemistry
  10. A Brief on Nuclear Waste at the Hanford Site and a Computational Analysis of Uranyl Nitrate with and without Tributyl Phosphate
  11. Part II: Advances in Supercomputing and Methods Development
  12. Computational Image Techniques for Analyzing Lanthanide and Actinide Morphology
  13. Advances in Structure Prediction of Lanthanides and Actinides with Genetic Algorithms
  14. Opportunities for Computational Development in Laser Induced Breakdown Spectroscopy (LIBS)
  15. Computation of Vibrational Excitations in XPS Spectroscopy
  16. On the Finite Nuclear Effect and Gaussian Basis Sets for Four-Component Dirac Hartreeāˆ’Fock Calculations
  17. Tailored Computational Approaches to Interrogate Heavy Element Chemistry and Structure in Condensed Phase
  18. Part III: Applications in Surface Science, Ligand Design, Binding Analysis, and Covalency
  19. Essential Aspects of Solvent Effects and Solution Conditions upon the Modeling and Simulation of Lanthanide and Actinide Complexes
  20. Targeted Alpha Therapy
  21. Electronic Structure and Spectroscopy of f-Element Tris(cyclopentadienyl) Complexes
  22. Development of an Open Source Tool for Basis Set Optimizations and Application to the Development of a Quadruple-Ī¶ Segmented Basis Set for Actinium
  23. Computational Modeling of Diphosphine Oxide and Diglycolamide Ligand Complexation to Lanthanides and Extraction from Acidic Media
  24. Molecular Dynamics Simulations of U(III) and U(IV) in Molten Chlorides
  25. Editorsā€™ Biographies
  26. Indexes
  27. Author Index
  28. Subject Index
  29. Preface
  30. Part I: Rare Earth Elements and Actinides: History and Global Challenges
  31. An Introduction to High Performance Computing and Its Intersection with Advances in Modeling Rare Earth Elements and Actinides
  32. The Periodic Table and the f Elements
  33. Rare Earth Elements and Critical Materials: Uses and Availability
  34. A Brief Overview of Radiochemistry
  35. A Brief on Nuclear Waste at the Hanford Site and a Computational Analysis of Uranyl Nitrate with and without Tributyl Phosphate
  36. Part II: Advances in Supercomputing and Methods Development
  37. Computational Image Techniques for Analyzing Lanthanide and Actinide Morphology
  38. Advances in Structure Prediction of Lanthanides and Actinides with Genetic Algorithms
  39. Opportunities for Computational Development in Laser Induced Breakdown Spectroscopy (LIBS)
  40. Computation of Vibrational Excitations in XPS Spectroscopy
  41. On the Finite Nuclear Effect and Gaussian Basis Sets for Four-Component Dirac Hartreeāˆ’Fock Calculations
  42. Tailored Computational Approaches to Interrogate Heavy Element Chemistry and Structure in Condensed Phase
  43. Part III: Applications in Surface Science, Ligand Design, Binding Analysis, and Covalency
  44. Essential Aspects of Solvent Effects and Solution Conditions upon the Modeling and Simulation of Lanthanide and Actinide Complexes
  45. Targeted Alpha Therapy
  46. Electronic Structure and Spectroscopy of f-Element Tris(cyclopentadienyl) Complexes
  47. Development of an Open Source Tool for Basis Set Optimizations and Application to the Development of a Quadruple-Ī¶ Segmented Basis Set for Actinium
  48. Computational Modeling of Diphosphine Oxide and Diglycolamide Ligand Complexation to Lanthanides and Extraction from Acidic Media
  49. Molecular Dynamics Simulations of U(III) and U(IV) in Molten Chlorides
  50. Editorsā€™ Biographies
  51. Indexes
  52. Author Index
  53. Subject Index