Environmental Molecular Sciences Laboratory

A DOE Office of Science User Facility

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User Projects

The following is a list of projects that have been active over the past three years.
For a comprehensive list of projects, see All Projects. You can also search for released data.
Lead Institution: Pacific Northwest National Laboratory
Principal Investigator: Malsoon Lee
Building theory capabilities and computational tools for providing mechanical hypotheses, structure-activity relationships, interpretation of experimental data in complex reactive environments such as confined spaces or solid/liquid interfaces is...
Lead Institution: Pacific Northwest National Laboratory
Principal Investigator: Malsoon Lee
Oxide clusters supported on oxide substrates are of great interest due to their importance in materials science and heterogeneous catalysis. The nature and strength of their interactions not only determine their structure, distribution, and...
Lead Institution: Pacific Northwest National Laboratory
Principal Investigator: Simone Raugei
We propose to use EMSL supercomputing resources to continue gaining a molecular level understanding on the catalytic mechanisms of monoterpene synthases (MTSs). Specifically, we will perform an extensive set of atomistic simulations to elucidate how...
Lead Institution: Pacific Northwest National Laboratory
Principal Investigator: Simone Raugei
We propose to use EMSL supercomputing resources to computationally design and predict new catalysts for energy storage reactions, as well as model the interface between electrodes and catalyst. This work is part of the DOE-funded Center for...
Lead Institution: Pacific Northwest National Laboratory
Principal Investigator: Niranjan Govind
This is a multi-pronged proposal aimed at theoretical developments and modeling of a variety of spectroscopies (UV/Vis, XAS, XES, EELS, NMR, EPR and Raman) relevant to charge transfer and transport in photoactivated processes, characterization of...
Lead Institution: Pacific Northwest National Laboratory
Principal Investigator: Xuebin Wang
We propose to investigate solution phase species and chemistry in the gas phase using the home-made cryogenic and temperature-dependent photoelectron spectrometer in combination with ab initio theoretical computations. The subjects include but not...
Lead Institution: Washington State University
Principal Investigator: Jean-Sabin McEwen
Tackling climate change and environmental protection is one of the chief Sustainable Development Goals identified by United Nation at the nexus of social and economic factors across the globe. Lignocellulosic biomass has been recognized as the...
Lead Institution: Pacific Northwest National Laboratory
Principal Investigator: Scott Chambers
Complex oxides have the widest range of properties of any class of materials explored to date. However, with many degrees of freedom come many possible outcomes. Consequently, controlled synthesis of oxide materials, and ultimately achieving atomic...
Lead Institution: Washington State University
Principal Investigator: Jean-Sabin McEwen
Catalytic surfaces are prone to reconstruction depending on the adsorbates present, catalyst coverage, temperature, and other environmental factors. Through model studies, we can generate trends as to how different oxide configurations interact with...
Lead Institution: Pacific Northwest National Laboratory
Principal Investigator: Samantha JI Johnson
We propose to use EMSL supercomputing resources to computationally design and predict new catalysts and materials for hydrogen storage reactions. This work is part of the DOE-funded HyMARC consortium with experimental and theory efforts at PNNL. In...

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