Projects

Benchmarking Localized Coupled Cluster methods in the NWchem package

Lead Institution

University of Waterloo

Principal Investigator

Martinus Nooijen

Project type

Exploratory Research

Using the Tensor Contraction Engine developed by Dr. So Hirata we have implemented a localized coupled cluster approach in NWchem. The present and near-future capabilities of this implementation …

Characterization of Surface Supported Organometallic Olefin Polymerization Catalysts by High Field Solid-State Multi-Nuclear Magnetic Resonance

Lead Institution

University of Windsor

Principal Investigator

Robert Schurko

Project type

Large-Scale EMSL Research

Metallocenes are a class of compounds which contain main group or transition metal elements bound to one or more cyclopentadienyl ligands (Cp). The "metallocene revolution" has been used…

Analysis of Photo-crosslinking Sites of Antagonists and Agonists in CCR5 and CXCR4

Lead Institution

Montana State University

Principal Investigator

Edward Dratz

Project type

Large-Scale EMSL Research

The primary objective of our proposed studies are to characterize the residues on CCR5 and CXCR4 (likely to be deep within biological membranes) that directly mediate the interactions with agonist…

Theoretical Study of the Structure and Reactivity of Vanadia Supported on Defected Anatase TiO2 Surface

Lead Institution

University of California, Berkeley

Principal Investigator

Alexis Bell

Project type

Large-Scale EMSL Research

Modeling of reactions catalyzed by supported vanadia is attracting a lot of attention worldwide. The vanadia models used for such research are built on a number of assumptions about its structure and…

Phosphorus cycling at mineral-water interface: role of mineral dissolution and transformation

Lead Institution

Yale University

Principal Investigator

Ruth Blake

Project type

Large-Scale EMSL Research

Phosphorous (P) is an essential but limiting nutrient for all live forms. Mineral bound PO4 is conditionally available to (micro)organisms depending on the mineral properties, type of bonding…

Proposal for Development of Mass Closure via PNNL PESA for Continuous Fine, Very fine, and Ultra-fine Aerosol Sampling for Health Impact Studies

Lead Institution

University of California, Davis

Principal Investigator

Thomas Cahill

Project type

Exploratory Research

"One of the most urgent needs for future progress in reducing the substantial impacts of ambient air particulate matter (PM) on human health is to determine which of the components are having…

Structure-Property and Interfacial Relationships in Thin Film Energy Conversion Materials and Coatings

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Dean Matson

Project type

Large-Scale EMSL Research

We propose to use of EMSL surface analysis, electron microscopy, laser spectroscopy and other analytical capabilities to characterize nanoscale organic and inorganic materials and hybrid thin film…

Early Transition Metal Oxides as Catalysts: Crossing Scales from Clusters to Single Crystals to Functioning Materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Charles Peden

Project type

Large-Scale EMSL Research

Current commercial heterogeneous catalysts are structurally and chemically complex and measurements on them can seldom be interpreted with atomic-level precision. This is especially so for supported…

Global measurments of phosphopeptides in human mammary epithelial cells.

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Richard Zangar

Project type

Exploratory Research

There is a need to understand fundamental regulatory mechanisms that regulate cell growth and differentiation in breast cells. This information can lead to new routes of treating or preventing…

Correlation of Structure and Function of Zinc Metalloproteins Via a Combined NMR/Molecular Theory Approach

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Andrew Lipton

Project type

Large-Scale EMSL Research

One of the most significant challenges in the metallobiochemistry of Zn2+ is the a priori determination of how the metal center will facilitate a particular chemical reaction. Two examples…

Deployment of EMSL Instruments during the 2010 Carbonaceous Aerosol and Radiative Effects Study (CARES)

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Rahul Zaveri

Project type

Exploratory Research

The Carbonaceous Aerosol and Radiative Effects Study (CARES) will be conducted during summer 2010 in order to investigate the evolution of carbonaceous aerosols of different types and their optical…

Preliminary work on the Proteomes of Brains and Dissected Brains Obtained from Control Mice and Treated Mice Simulating Parkinson?s Disease

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

David Camp

Project type

Exploratory Research

Research on the three-dimensional transcriptome of voxelated mice brains has demonstrated that significant RNA expression differences are detectable when comparing the brain transcriptomes of…

Modeling complex bacterial cell systems through development of segregated models with spatial localization

Lead Institution

Oregon State University

Principal Investigator

Brian Wood

Project type

Exploratory Research

Systems of cells can exhibit behavior that is more complex than is expressed by individuals within the population. An example here might the be the formation of biofilms on surfaces. Because of the…

Single Molecule Dymanics of Protein DNA Interactions

Lead Institution

Washington State University

Principal Investigator

Alexander Li

Project type

Exploratory Research

Deoxyribonucleic acid (DNA) and protein interactions are ubiquitous biological systems and their interactions play critical roles in controlling functional cellular systems and abnormal cell…

Using the environmental scanning electron microscope for studying the atmospheric transformations of organic and inorganic particles

Lead Institution

Weizmann Institute

Principal Investigator

Yinon Rudich

Project type

Exploratory Research

Atmospheric aerosols are widely recognized as key elements in many environmental issues ranging from global climate change and visibility, through modification of the hydrological cycle to adverse…

Fluorescence Imaging of Cellular Protein Dynamics

Lead Institution

Brigham Young University

Principal Investigator

Gretchen Carr

Project type

Exploratory Research

Advance fluorescence advanced technology will be used to study the interactions of proteins at the cell membrane and within the cytoplasm to better understand the molecular cascades underlying…

Electrochemical and AFM/STM Study of TiO2 (Anatase) Film on SrTiO3 Substrate

Lead Institution

J. Heyrovsky Institute of Physical Chemistry

Principal Investigator

Ladislav Kavan

Project type

Exploratory Research

We propose to carry out electrochemical and AFM/STM microscopic investigation of highly organized TiO2 (anatase) layer deposited on conductive SrTiO3 substrate. With reference to our informal…

In-Situ/Liquid Time-of-Flight Secondary Ion Mass Spectrometry (TOF-SIMS) for Environmental Interfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

James Cowin

Project type

Exploratory Research

Chemistry of liquid interfaces is extremely important in environmental and industrial processes but is poorly understood. Liquid layers coat nearly all real-world systems from the oceans to…

Oxydation of Fe/Cu and Fe/Ag multilayer
films prepared by DC magnetron sputtering

Lead Institution

McGill University

Principal Investigator

Alexandre Kouprine

Project type

Exploratory Research

Thin Fe films exhibit a variety of properties important for practical applications such as strong perpendicular magnetic anisotropy, spin reorientation transition, and magnetic moment …

Molecular dysfunction in alcoholic liver disease.

Lead Institution

Wayne State University

Principal Investigator

Amit Banerjee

Project type

Exploratory Research

Mice transgenic for the human Cytochrome P450 2E1 (primary metabolizer of alcohols in the liver) were fed alcohol intra-gastrically for a month. Upon examination of the liver microscopically,…