Jun Li

(emsl2535)Relativistic Quantum Chemistry Studies of the Electronic Structures and Photoelectron Spectra of Negatively Charged Transition-Metal Complexes

Lead Institution

Tsinghua University

Principal Investigator

Jun Li

Project type

Capability Research

We are proposing to perform ab initio and density functional quantum chemistry calculations on various negatively charged chemical and biological systems containing transition metals to elucidate…

Computational Design of Materials for Hydrogen Storage

Lead Institution

University of Iceland

Principal Investigator

Hannes Jonsson

Project type

Capability Research

We will carry out a series of theoretical calculations related to the storage of hydrogen in condensed matter for mobile applications. The principal goals of the study are to: A. Identify…

Experimental and Theoretical Investigations on the
Chemistry and Dynamics of Ammonia Borane Dehydrogenation

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Thomas Autrey

Project type

Large-Scale EMSL Research

Increasing demands for clean energy sources that do not add CO2 and other pollutants to the environment have resulted in increased worldwide interest in the possibilities of a "hydrogen economy…

Computational and Experimental Investigations on NMR Properties of Actinide Compounds

Lead Institution

Tsinghua University

Principal Investigator

Jun Li

Fundamental electronic structure theory of actinide compounds will play a central role in the development of the advanced nuclear energy systems (ANES) of the future. The complexity and novelty of…

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,…

Computational Chemistry Modeling of Main-Group and Transition-Metal Cluster Systems

Lead Institution

Brown University

Principal Investigator

Lai-Sheng Wang

Project type

Exploratory Research

Main-group and transition-metal clusters are of great significance in the field of catalysis and nano-materials. In this user proposal, we will use ab initio and relativistic density functional…

(gc3565)Reliable Electronic Structure Prediction of Molecular Properties

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

The area of environmental chemical science is dominated by issues of scaling in space and time. The goal of environmental science is to understand the current state of the environment based on our…

The oxidation state of anion species adsorbed on oxide materials including silica

Lead Institution

Tsinghua University

Principal Investigator

Jun Li

Project type

Exploratory Research

(gc3568)Computational Design of Catalysts: The Control of Chemical Transformation

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

The petroleum and chemical industries contribute ~$500 billion to the GNP of the U.S. These industries rely for their financial well being on their ability to produce new products by using energy…

Nanocoating

Lead Institution

Tsinghua University

Principal Investigator

Jun Li

Project type

Exploratory Research

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,…

(GC3)Computational Chemistry for Nuclear Waste Characterization and Processing: Relativistic Quantum Chemistry of Actinides

Lead Institution

University of Tennessee

Principal Investigator

Robert Harrison

Project type

Capability Research

This proposal represents five separate DOE-funded projects that share a common interest in the electronic structure of actinide containing systems. Such systems are critical to DOE's…

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…

Nano polyaniline prepared by electrochemical polymerization

Lead Institution

Tsinghua University

Principal Investigator

Jun Li

Project type

Exploratory Research

We proposal to prepare the nanopolyaniline, one of conductive polymer on the surface of platinum plate by electrochemical polymerization. By changing the reaction conditions, the desired morphology…

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…

Computational Design of Catalysts: The Control of Chemical Transformation to Minimize the Environmental Impact of Chemical Processes

Lead Institution

University of Alabama

Principal Investigator

David Dixon

Project type

Capability Research

Catalysis is governed by a delicate balance between a myriad of competing bond making and breaking processes including adsorption, reaction, desorption, and surface diffusion that occur at active…

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…

Reliable Electronic Structure Prediction of Molecular Properties

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sotiris Xantheas

Project type

Capability Research

The field of environmental science is dominated by issues of scaling in space and time. The goal of environmental science is to understand the current state of the environment based on our knowledge…

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…

SGI Altix Allocation for Advanced Computing Technology Lab

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Jarek Nieplocha

This is a placeholder proposal to manage time allocation under EMSL resource tracking system.

Carbon management and energy efficiency through chemical reactivity of CO2.

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Vassiliki-Alexandra Glezakou

Project type

Exploratory Research

Advances in computational software and computer architectures have enabled the study of complicated phenomena resulting from intensified efforts towards energy efficiency, emissions management and…

(gc3-2002)Reliable Electronic Structure Calculations for Heavy Element Chemistry: Molecules Containing Actinides, Lanthanides, and Transition Metals

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

We propose to perform ab initio electronic structure calculations based on molecular orbital theory and density functional theory with the proper treatment of relativistic effects to study complexes…

In-situ and ex situ S/TEM probing of structural and chemical evolution of energy storage materials

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Chongmin Wang

The main objective of our research is to develop and use a combination of imaging, spectroscopy, and tomography methods to probe into the structural and chemical evolution of energy storage materials…

(GC5-2002)Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

Chlorinated hydrocarbons (CHCs) are the most common contaminant found at hazardous waste sites and are the most prevalent contaminants on Department of Energy (DOE) weapons production sites. Many of…

Energetics, Bonding Mechanism and Electronic Structure of Metal/Ceramic Interfaces

Lead Institution

Northwestern University

Principal Investigator

Arthur Freeman

Project type

Exploratory Research

Our project continues to focus on the structural, electronic and magnetic properties of metal/ceramic interfaces. The energetics, bonding mechanism and electronic structure are accurately obtained…

(GC5-2002)Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

Chlorinated hydrocarbons (CHCs) are the most common contaminant found at hazardous waste sites and are the most prevalent contaminants on Department of Energy (DOE) weapons production sites. Many of…

Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

We propose to perform ab initio electronic structure calculations based on wavefunction theory and density functional theory (DFT). The calculations will include a proper treatment of relativistic…

Projects