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Niranjan Govind

Institution
Pacific Northwest National Laboratory

Projects

Inorganic materials for pertechnetate detection and management

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Tatiana Levitskaia
Project type
Large-Scale EMSL Research
One of the DOE-EM current challenges is to meet regulatory requirements for near term technetium (Tc) disposal due to excess Tc in DOE waste streams. Design of novel Tc separation and immobilization…

Atmospheric Soil Organic Particles

Lead Institution
Purdue University
Principal Investigator
Alexander Laskin
Recent discovery of atmospheric soil organic particles (ASOP), emitted through previously unrecognized atmosphere-land-surface interactions, suggests that ASOP may have a widespread impact over a…

Quantum Calculations on Ion Channels, Especially Voltage Gated Channels

Lead Institution
City College of New York
Principal Investigator
Michael Green
Project type
Large-Scale EMSL Research
The properties of ion channel proteins, found in essentially all organisms, will be computed using quantum calculations. The principal techniques include optimization at Hartree-Fock level …

Magnesium NMR of DNA Repair Proteins

Lead Institution
Environmental Molecular Sciences Laboratory
Principal Investigator
Andrew Lipton
Project type
Exploratory Research
The chemistry central to the function of the DNA repair proteins apurinic/apyrimidic endonuclease 1 (APE1) and polymerase beta (pol beta) is the chemistry of water activated by a magnesium ion. …

Fundamental Understanding of Technetium-Inorganic Solid Interactions

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Sayandev Chatterjee
The rising global demand for carbon free energy has placed a considerable burden on renewable energy sources like solar and wind energy in terms of scalability, cost, materials and land use to…

Atomistic simulations of the nitrogen fixation by Mo-dependent nitrogenase

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Simone Raugei
Project type
Large-Scale EMSL Research
We propose to use EMSL supercomputing resources to gain a molecular level understanding of how substrate binding, electron, and proton delivery are controlled by the nitrogenase metalloenzyme to…

Bio-Inspired Homogeneous Catalysts for Energy Storage and Production

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Molly O'Hagan
Project type
Large-Scale EMSL Research
This proposal is in response to the Energy Materials and Processes Science Theme proposal call requesting resources to support three research programs at PNNL: the DOE Basic Energy Sciences &quot…

Development of Time-Dependent Quantum Reaction Dynamics for Surface Reactions

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Eric Bylaska
Project type
Large-Scale EMSL Research
We propose to develop multi-dimensional, state-of-the-art time-dependent quantum dynamics (TDQD) computational methods for catalytic surface reactions. Our aim is to obtain accurate initial-state…

Modeling Conduction in Organic-Fullerene and Titania-Fullerene Solar Cells

Lead Institution
University of California, Los Angeles
Principal Investigator
Daniel Neuhauser
Project type
Exploratory Research
Organic solar cells have recently attracted much research attention, though little is known about the specific electron transfer mechanism in these cells, and due to the size of the systems,…

Predicting solvent mediated preferential ion pairing in ionic solute mixture

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Vijayakumar Murugesan
Project type
Large-Scale EMSL Research
A comprehensive understanding of solvent mediated ion pair formation between ionic solutes at the molecular- and mesoscale level remains elusive. This knowledge gap prevents the straightforward…