Channa De Silva

Absorption and Emission of Radiation in Materials

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

Absorption of irradiation by a material can, for example, lead to changes of atomic and molecular configurations, and induce charged states in the form of defects or molecular rearrangements. Such…

Density Function Theory Studies of Complex Systems: Structure, Dynamics, and Excited States

Lead Institution

University of Arizona

Principal Investigator

L. Corrales

Project type

Capability Research

Our goal is to use DFT approaches to investigate structural and dynamical properties of composite systems by partitioning the underlying elements of such complex systems into the components that are…

A Joint Experimental and Theoretical Study of the Bonding, Energetics, and Excited States of Uranyl Compounds

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Zheming Wang

Project type

Large-Scale EMSL Research

One of the challenges in experimental investigations of actinide complexes is to determine their structures, bonding, and stabilities in solids and solutions. Our recent TRLIF work on U(VI), the…

Theoretical Modeling of Valence and Core Spectroscopies of Molecular and Materials Systems in Complex Environments

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a multi-pronged proposal aimed at theoretical development and modeling of a variety of spectroscopies (UV/Vis, XAS, EELS, NMR, EPR, Raman, Mössbauer). This effort will be a combination of…

Projects

Absorption and Emission of Radiation in Materials

Density Function Theory Studies of Complex Systems: Structure, Dynamics, and Excited States

A Joint Experimental and Theoretical Study of the Bonding, Energetics, and Excited States of Uranyl Compounds

Theoretical Modeling of Valence and Core Spectroscopies of Molecular and Materials Systems in Complex Environments