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Catalyst Design in Nitrate Removal

Based on the volcano plot developed by Dr. Goldsmith group (Report linked in submission), we utilized DFT (density functional theory) calculations to search for bimetallic materials in the application of catalysts in aqueous nitrate removal. The calculations are conducted via the ...
Wang, D. and Jain, A. Lawrence Berkeley National Laboratory
Dec 01, 2021
7 Resources
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Organic Photovoltaic (OPV) Database

A database of quantum mechanical calculations on organic photovoltaic candidate molecules. Related Publications: Peter C. St. John, Caleb Phillips, Travis W. Kemper, A. Nolan Wilson, Michael F. Crowley, Mark R. Nimlos, Ross E. Larsen. (2018) Message-passing neural networ...
St. John, P. National Renewable Energy Laboratory
Apr 10, 2024
8 Resources
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Heterostructural Rocksalt-Wurtzite Interfaces

Data and code accompanying the following publication: Sharad Mahatara and Stephan Lany, "Heterostructural interface engineering for ultrawide gap nitrides from first principles: TaC/AlN and TaC/GaN rocksalt-wurtzite interfaces," Physical Review Applied 22, 054044 (2024). http...
Mahatara, S. and Lany, S. National Renewable Energy Laboratory
Oct 23, 2024
4 Resources
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Self-charging Zn-polymer Battery

This dataset supports the development and characterization of a bio-catalyzed oxidation self-charging zinc-polymer (Zn-PANI) battery system. The study introduces hemoglobin (Hb) as a catalytic additive in the polyaniline (PANI) cathode to enhance the autoxidation-driven self-charg...
Fan, H. et al Nanyang Technological University
Feb 01, 2024
2 Resources
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