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For predicting thermochemistry of small main-group molecules, quantum chemistry is sufficiently reliable that it can be used to settle experimental disagreements and to provide critical data that are not available
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, internal dynamics, materials physics and chemistry is of primary importance in determining the processing, performance and viability of advanced ceramic components such as relevant to solid oxide or hydrogen
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of aqueous chemical models, incorporated into computer codes, for both pure and applied research that include industrial chemistry, chemical engineering, water treatment, hydrometallurgy, toxicology, medical
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lifecycle, and developing innovative on-demand material synthesis and characterization platforms for closed-loop materials development. key words Metal organic framework; Chemistry automation; active learning
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RAP opportunity at National Institute of Standards and Technology NIST Investigations into Indoor Air Chemistry and Exposure Location Engineering Laboratory, Energy and Environment Division
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the surfaces of metallic nanoparticles in an aqueous environment and with potential control (electrochemistry) is an extremely challenging problem at the forefront of computational chemistry. We are beginning to
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) Computational chemistry (electronic structure calculations) and dynamics of single molecules, particularly, fluorescent interface probes; (3) Modeling of filler dispersion, water sorption and interphase
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absorption fine structure), development of data-analysis approaches and computer software for simultaneous structural refinements using multiple types of data combined with ab initio theoretical modeling
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on developing predictive tools for ceramic AM by combining computational and experimental approaches to study fundamental material processes during direct-ink writing and post-processing of ceramic parts. We
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experimental scientists with expertise in applying Analytical and Polymer Chemistry techniques to water desalination (and related) problem(s). There are further opportunities for developing research programs