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Ames Quantum Chemistry
Ames Quantum Chemistry Dataset collects electronic structure, reaction kinetics, and dynamics data calculated at Ames Research Center. This includes potential energy curves and surfaces as well as the reaction cross sections and rate coefficients.
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RENU2 Electron Retarding Potential Analyzer (ERPA) Thermal Electron Temperature (Main), (H0), 0.5 ms Data
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RENU2 Electron Retarding Potential Analyzer (ERPA) Thermal Electron Temperature (Main)
THEMIS-B (P1/ARTEMIS-P1) Electron and Ion Moments (GMOM) Ground-Calculated Particle Energy Fluxes and Moments: Density, Velocity, Pressure and Temperature
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THEMIS-B Electrostatic Analyzer (ESA) and Solid State Telescope (SST) Ground-Calculated Particle Energy Fluxes and Moments: Density, Velocity, Pressure, and Temperature. Generated from ESA and SST Combined Distributions. Data include Electron/Ion Ground-Calculated Fluxes and Spectrograms for Ions from 5 eV to 4 MeV and Electrons from 6 eV to 700 keV.
THEMIS-C (P2/ARTEMIS-P2) Electron and Ion Moments (GMOM) Ground-Calculated Particle Energy Fluxes and Moments: Density, Velocity, Pressure and Temperature
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THEMIS-C Electrostatic Analyzer (ESA) and Solid State Telescope (SST) Ground-Calculated Particle Energy Fluxes and Moments: Density, Velocity, Pressure, and Temperature. Generated from ESA and SST Combined Distributions. Data include Electron/Ion Ground-Calculated Fluxes and Spectrograms for Ions from 5 eV to 4 MeV and Electrons from 6 eV to 700 keV.
RENU2 Electron Retarding Potential Analyzer (ERPA) Thermal Electron Temperature (Sub), (H0), 0.5 ms Data
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RENU2 Electron Retarding Potential Analyzer (ERPA) Thermal Electron Temperature (Sub)
THEMIS-E (P4) Electron and Ion Moments (GMOM) Ground-Calculated Particle Energy Fluxes and Moments: Density, Velocity, Pressure and Temperature
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THEMIS-E Electrostatic Analyzer (ESA) and Solid State Telescope (SST) Ground-Calculated Particle Energy Fluxes and Moments: Density, Velocity, Pressure, and Temperature. Generated from ESA and SST Combined Distributions. Data include Electron/Ion Ground-Calculated Fluxes and Spectrograms for Ions from 5 eV to 4 MeV and Electrons from 6 eV to 700 keV.
Rydberg Atom Electrometry: Recent Sensitivity and Bandwidth Improvements
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We present recent improvements within the growing field of Rydberg atom sensors. While initially started as a path towards absolute, independent measurements of electric fields, the research landscape has evolved into the realm of quantum sensors and receivers. We discuss the capabilities and limitations of Rydberg atom receivers, and we show how different atomic properties enhance or limit sensitivity and bandwidth.This data is for a review paper. Figures 6 (a) and 8 (a) and (b) are new data. The rest of the data is extracted from other NIST publications that have a data management plan. Related data are from the following papers.https://doi.org/10.1063/5.0069195https://doi.org/10.48550/arXiv.2402.00718https://doi.org/10.1116/5.0098057
Rydberg Atom Electrometry: Recent Sensitivity and Bandwidth Improvements
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We present recent improvements within the growing field of Rydberg atom sensors. While initially started as a path towards absolute, independent measurements of electric fields, the research landscape has evolved into the realm of quantum sensors and receivers. We discuss the capabilities and limitations of Rydberg atom receivers, and we show how different atomic properties enhance or limit sensitivity and bandwidth.This data is for a review paper. Figures 6 (a) and 8 (a) and (b) are new data. The rest of the data is extracted from other NIST publications that have a data management plan. Related data are from the following papers.https://doi.org/10.1063/5.0069195https://doi.org/10.48550/arXiv.2402.00718https://doi.org/10.1116/5.0098057
THEMIS-A (P5) Electron and Ion Moments (GMOM) Ground-Calculated Particle Energy Fluxes and Moments: Density, Velocity, Pressure and Temperature
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THEMIS-A Electrostatic Analyzer (ESA) and Solid State Telescope (SST) Ground-Calculated Particle Energy Fluxes and Moments: Density, Velocity, Pressure, and Temperature. Generated from ESA and SST Combined Distributions. Data include Electron/Ion Ground-Calculated Fluxes and Spectrograms for Ions from 5 eV to 4 MeV and Electrons from 6 eV to 700 keV.
THEMIS-D (P3) Electron and Ion Moments (GMOM) Ground-Calculated Particle Energy Fluxes and Moments: Density, Velocity, Pressure and Temperature
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THEMIS-D Electrostatic Analyzer (ESA) and Solid State Telescope (SST) Ground-Calculated Particle Energy Fluxes and Moments: Density, Velocity, Pressure, and Temperature. Generated from ESA and SST Combined Distributions. Data include Electron/Ion Ground-Calculated Fluxes and Spectrograms for Ions from 5 eV to 4 MeV and Electrons from 6 eV to 700 keV.
Calculated conformer energies for organic molecules with multiple polar functionalities are method dependent: Taxol (case study)
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Background Molecular mechanics (MM) and quantum chemical (QM) calculations are widely applied and powerful tools for the stereochemical and conformational investigations of molecules. The same methods have been extensively used to probe the conformational profile of Taxol (Figure 1) both in solution and at the β-tubulin protein binding site. Results In the present work, the relative energies of seven conformations of Taxol derived from NMR and X-ray analyses were compared with a set of widely used force fields and semiempirical MO methods coupled to a continuum solvent treatment. The procedures not only diverge significantly in their assessment of relative conformational energies, but none of them provide satisfactory agreement with experiment. Conclusions For Taxol, molecular mechanics and semiempirical QM methods are unable to provide a consistent energetic ranking of side-chain conformations. For similar highly polar organic structures, "energy-free" conformational search methods are advised.