Rebecca Carlson

Los Alamos National Laboratory

0000-0002-1710-5816

Projects

Catalysis from Metalated Zr6- and Hf6-Based Metal-Organic Frameworks

Lead Institution

University of Minnesota

Principal Investigator

Laura Gagliardi

Project type

Large-Scale EMSL Research

We would like to use the Cascade supercomputer to compute the structures, spectroscopic properties, and reactive capabilities of Zr6 based Metal-Organic Frameworks (MOFs) functionalized with metal…

Mechanistic Study of Sulfur Oxidizing Bacteria Using a Combined Experimental and Theoretical Approach: The Role of the SoxB Protein

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

Project type

Large-Scale EMSL Research

The goal of this proposal is to characterize the molecular mechanisms associated to the a Mn2(II,II) core of the SoxB protein. This protein plays a central role in the sulfur oxidizing catalytic…

Theoretical Study of the Action Mechanism of the SoxB protein used by Bacteria to Oxidize Sulfur Species

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

The goal of this proposal is to characterize the molecular mechanisms associated to the a Mn2(II,II) core of the SoxB protein using correlated electronic structure methods. This protein plays a…