Ping Yang

Structure-property relationships in pure and doped epitaxial tungsten trioxide thin films

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Yingge Du

The primary objective of this project is to investigate the structure-property relationships of well-defined epitaxial tungsten trioxide (WO3) films with and without dopants, and thereby provide…

Computatioanl Study on Interactions of Heavy-Elements with Biologically Important Ligands

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

Actinides have lead to increased environmental contamination and public health concern due to their introduction into groundwater and natural environments via various human activities. In order to…

Exploring the Molecular Driving Forces for Lanthanide and Actinide Complexation and Partitioning to Mineral Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sue Clark

Project type

Large-Scale EMSL Research

In this project, we will use a combination of optical spectroscopy techniques (time-resolved fluorescence and sum-frequency generation) and computational methods (molecular dynamics, density…

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…

Molecular Interactions at the Interface of Engineered Nanoparticles and Biological Membranes

Lead Institution

University of Wisconsin, Madison

Principal Investigator

Joel Pedersen

Project type

Large-Scale EMSL Research

The proposed project focuses on applying EMSL's outstanding capabilities in super resolution and single-molecule fluorescence microscopy (Galya Orr), high-resolution vibrational spectroscopy (hr…

Cryogenic Magnetic Resonance and Highly Electron Correlated Theories Applied to Photosynthetic Energy Conversion

Lead Institution

Rensselaer Polytechnic Institute

Principal Investigator

K. V. Lakshmi

Project type

Large-Scale EMSL Research

The goal of this proposal is to demonstrate a unique capability to be enabled in the EMSL, the integration of leading-edge cryogenic NMR and EPR spectroscopy measurements with highly electron…

Bio-Inspired Actinides Recognition for Separation Science

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

A critically important problem facing the US is the issue of spent nuclear fuel disposal. The grand challenge here lies in the design of an efficient fuel cycle. The development of chelating…

Bio-Inspired Actinides Recognition for Separation Science

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

A critically important problem facing the US is the issue of spent nuclear fuel disposal. The grand challenge here lies in the design of an efficient fuel cycle. The development of chelating…

Bio-Inspired Actinides Recognition for Separation Science

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

A critically important problem facing the US is the issue of spent nuclear fuel disposal. The grand challenge here lies in the design of an efficient fuel cycle. The development of chelating…

Exploring the Molecular Driving Forces for f-Element Complexation and Organization in Mixed Solvents at Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sue Clark

Project type

Special Science

This project will examine changes in the solvation of trivalent actinide (An3+) and lanthanide (Ln3+) cations in binary solvents during complexation with an emphasis on characterizing the speciation…

Large-scale computational modeling of the chemical behavior of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

High performance parallel computational resources and scalable software has enabled computational chemistry to model actinides at various interfaces, in the presence of multiple ligands in solution,…

First-principle Studies of Environmental Chemistry

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Enrique Batista

Project type

Large-Scale EMSL Research

The overarching theme of this proposal is the study of chemical interactions in problems of environmental interest. We request supercomputing support from EMSL for two projects focusing on…

First-Principle Study on Interactions of Transuranium Elements with Biologically Important Ligands

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

Actinides have led to increased environmental contamination and public health concern due to their introduction into groundwater and natural environments via various human activities. In order to…

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…

Cryogenic NMR and Advanced Electronic Structure Theory as a Unique EMSL Capability for Complex Systems:
Application to the Photosynthetic Energy Conversion Systems

Lead Institution

Los Alamos National Laboratory

Principal Investigator

Ping Yang

The goal of this proposal is to demonstrate a unique capability to be enabled in the EMSL, the integration of leading-edge cryogenic NMR measurements and advanced electronic structure computations,…

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…

Molecular-scale visualization of ligand conformation on functionalized nanoparticles: A combination of experimental and theoretical studies

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Theva Thevuthasan

The goal of this project is to develop capabilities that will advance the fundamental understanding of the interaction between the nanoparticles surfaces and organic ligand molecules as applicable to…

A Joint Experimental and Computational Investigations of U(VI) Excited States in Uranyl Compounds Relevant to U(VI) Remediation At DOE Sites

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Zheming Wang

Project type

Large-Scale EMSL Research

Actinides widely exist in natural resources such as mines, atmosphere, and underground water, and in man-made radioactive nuclear wastes from nuclear power plants and weapons production. Particularly…

Large-scale computational modeling of the chemical transformation of actinide elements at interfaces

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Large-Scale EMSL Research

Subsurface migration of radioactive waste resulting from nuclear energy and weapons production is a critical issue to the U.S. Department of Energy (DOE), and the safe and cost-effective disposal of…

Projects