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Federal
Computational Chemistry Data for "Synthesis and Hydrolysis of Atmospherically Relevant Monoterpene-Derived Organic Nitrates": 02-12-2021 and 03-01-2021 recent views
U.S. Environmental Protection Agency —
The data describe density functional theory (DFT) calculations of the pH dependent reaction barriers for the hydrolysis of four different monoterpene nitrates. These... -
Federal
Rapid production of highly oxidized molecules in isoprene aerosol via peroxy and alkoxy radical isomerization pathways in low and high NOx environments: Combined laboratory, computational and field studies recent views
U.S. Environmental Protection Agency —
Recently, we identified seven novel hydroxy-carboxylic acids resulting from gas-phase reactions of isoprene in the presence of nitrogen oxides (NOx), ozone (O3),... -
Federal
DFT Benchmarking recent views
National Institute of Standards and Technology —
All the data in this project are generated running Density Functional (DFT) simulation either on NIST computer clusters of through our collaborators at University of... -
Federal
Energetics and Kinetics of OH Initiated Multigenerational Autoxidation Reactions of Limonene and the Pinenes recent views
U.S. Environmental Protection Agency —
The data describe the energetics and kinetics of first and second generation OH initiated autoxidation reactions (H shifts and endo cyclizations) for limonene, alpha-... -
Federal
JARVIS: Joint Automated Repository for Various Integrated Simulations recent views
National Institute of Standards and Technology —
JARVIS (Joint Automated Repository for Various Integrated Simulations) is a repository designed to automate materials discovery using classical force-field, density... -
Federal
Data for "Targeted Chemical Pressure Yields Tunable Millimeter-Wave Dielectric " recent views
National Institute of Standards and Technology —
Included here are figures and other relevant data from the paper "Targeted Chemical Pressure Yields Tunable Millimeter-Wave 5G Dielectric with Unparalleled... -
Federal
Catalyst Design in Nitrate Removal recent views
Department of Energy —
Based on the volcano plot developed by Dr. Goldsmith group (Report linked in submission), we utilized DFT (density functional theory) calculations to search for...