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Title: Predictive Modeling in Actinide Chemistry and Catalysis

Abstract

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.

Authors:
 [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
1334175
Report Number(s):
LA-UR-16-23034
TRN: US1700801
DOE Contract Number:  
AC52-06NA25396
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Yang, Ping. Predictive Modeling in Actinide Chemistry and Catalysis. United States: N. p., 2016. Web. doi:10.2172/1334175.
Yang, Ping. Predictive Modeling in Actinide Chemistry and Catalysis. United States. https://doi.org/10.2172/1334175
Yang, Ping. 2016. "Predictive Modeling in Actinide Chemistry and Catalysis". United States. https://doi.org/10.2172/1334175. https://www.osti.gov/servlets/purl/1334175.
@article{osti_1334175,
title = {Predictive Modeling in Actinide Chemistry and Catalysis},
author = {Yang, Ping},
abstractNote = {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.},
doi = {10.2172/1334175},
url = {https://www.osti.gov/biblio/1334175}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon May 16 00:00:00 EDT 2016},
month = {Mon May 16 00:00:00 EDT 2016}
}