Predictive Modeling in Actinide Chemistry and Catalysis

Technical Report · Mon May 16 00:00:00 EDT 2016

DOI:https://doi.org/10.2172/1334175· OSTI ID:1334175

Yang, Ping ^[1]

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1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

These are slides from a presentation on predictive modeling in actinide chemistry and catalysis. The following topics are covered in these slides: Structures, bonding, and reactivity (bonding can be quantified by optical probes and theory, and electronic structures and reaction mechanisms of actinide complexes); Magnetic resonance properties (transition metal catalysts with multi-nuclear centers, and NMR/EPR parameters); Moving to more complex systems (surface chemistry of nanomaterials, and interactions of ligands with nanoparticles); Path forward and conclusions.

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE Laboratory Directed Research and Development (LDRD) Program
• DOE Contract Number: AC52-06NA25396
• OSTI ID: 1334175
• Report Number(s): LA-UR-16-23034; TRN: US1700801
• Country of Publication: United States
• Language: English

Related Subjects

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
ACTINIDES
ELECTRON SPIN RESONANCE
NUCLEAR MAGNETIC RESONANCE
CHEMICAL BONDS
CHEMISTRY
TRANSITION ELEMENTS
CATALYSIS
SIMULATION
ACTINIDE COMPLEXES
CHEMICAL REACTION KINETICS
NANOMATERIALS
NANOPARTICLES
ELECTRONIC STRUCTURE
CATALYSTS
CHEMICAL REACTIONS
LIGANDS
ACTIVATION ENERGY
SURFACES
Inorganic and Physical Chemistry