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Found 70 dataset(s) matching "Molecular simulation".
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CHIPS-FF (Computational High-Performance Infrastructure for Predictive Simulation-based Force Fields) is a universal, open-source benchmarking platform for machine learning force fields (MLFFs)....
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On-line infrared absorbance spectroscopy enables rapid measurement of solution-phase molecular species. Many spectra-to-concentration models exist for spectral data, with some models able to...
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PDF - Pesticide mix and quantification, recovery test, photos of cultivated kale, by site, histogram of recovery values, scatter plot of RT versus recovery values, calibration curves for nDATA...
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Microgravity leads to a 10-15% loss of bone mass in astronauts during space flight. Osteoclast is the multinucleated bone resorbing cell. In this study we used NASA developed ground based Rotary...
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Microgravity leads to a 10-15% loss of bone mass in astronauts during space flight. Osteoclast is the multinucleated bone resorbing cell. In this study we used NASA developed ground based Rotary...
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Aspergillus fumigatus is a saprophytic, filamentous fungus that is ubiquitous outdoors (soil, decaying vegetation) and indoors (hospitals, simulated closed habitats, etc.). A. fumigatus can adapt...
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CyRSoXS: A GPU-accelerated virtual instrument for Polarized Resonant Soft X-ray Scattering (P-RSoXS)
Polarized Resonant Soft X-ray scattering (P-RSoXS) has emerged as a powerful synchrotron-based tool to measure structure in complex, chemically heterogeneous systems. P-RSoXS combines principles...
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The database contains radiative line-binned opacities for lanthanides (atomic number 57<=Z<=70) and actinides (atomic number 89<=Z<=102) which are of paramount importance for simulation of light...
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This dataset represents the results of calculations of atomic absorption spectra for the case of two-color EIT. We compare computation methods, specifically Gaussian sampling, to find that one...
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JARVIS (Joint Automated Repository for Various Integrated Simulations) is a repository designed to automate materials discovery using classical force-field, density functional theory, machine...
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The Maxwell-Bloch equations for a two-level system are solved in a particular case. The example follows that of P. Siddons, "Light propagation through atomic vapours," Journal of Physics B:...
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Three archives are provided here comprising the development of a CHARMM36-compatible lignin forcefield suitable for use in biomolecular simulations. One archive parameters.zip contains the output...
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Due to the increasing diversity of organic contaminants discharged into anoxic water environments, reactivity prediction is necessary for chemical persistence evaluation for water treatment and...
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Although many volatile organic compounds (VOCs) are regulated to limit air pollution and the consequent health effects, the photooxidation products generally are not. Thus, we examined the...
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The objective of the Rodent Research-10 Mission (RR-10) was to investigate how spaceflight affects the cellular and molecular mechanisms of normal bone tissue regeneration in space. To this end,...
