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Shuqiang Niu

Institution
Texas A&M University

Projects

(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…

Multiscale Modeling for Hydrogenases

Lead Institution
Texas A&M University
Principal Investigator
Michael Hall
Project type
Large-Scale EMSL Research
Hydrogen is a clean-burning fuel with high energy density and has become a target as one ecological-friendly fuel for the future. Hydrogenase proteins catalyze the reversible conversion of molecule…

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…

Investigation of electronic structure of Fe-S clusters (emslcsd6)

Lead Institution
Texas A&M University
Principal Investigator
Shuqiang Niu
Project type
Capability Research
We propose to use EMSL software and hardware (Molecular Science Computation Facility) to perform theoretical calculations of the electronic structures of Fe-S clusters.Fe-S proteins are ubiquitous in…