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Carlo or molecular dynamics simulation, calculation of virial coefficients from intermolecular potentials, etc.) can be used to supply data where experiments are infeasible or unavailable, to test
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from pre- and post-detonations involving an actual or planned nuclear attack. Conclusions drawn from this collected data coupled with law enforcement and intelligence information may support attribution
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laboratories often seek new approaches, methods, or techniques that will speed up analysis times, provide increased information to the chemist, and/or simplify data interpretation while enhancing data quality
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make time-critical decisions under extreme uncertainty, with limited real-time analytical support. Existing physics-based and data-driven prediction models are often impractical for operational use due
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popularity of density functional theory (DFT) has created an opportunity for critical evaluation of the performance of DFT methods versus accurate quantum and experimental data. Quantities such as HOMO-LUMO
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rigorous data quality metrics for accurate diagnostics, prognostics, medical biomarkers, and for untangling the mechanisms of disease. The development and delivery of solution-enabling metrology tools
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advanced data analysis techniques, neutron reflectivity has proven to have unique advantages for studying the structural biology of proteins on biomimetic bilayer lipid membrane (BLM) surfaces under
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the possibility of accelerating materials research and development by orders of magnitude, and it is a core capability and focus area for the Data and AI-Driven Materials Science Group, MMSD, MML
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Description Neutron spectroscopy is a premier tool for probing atomic dynamics, yet extracting physical insights from experimental data remains a significant computational challenge. Traditional
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experimentalists, direct comparison with measured data will be possible; and modeling results will be used to interpret experimental data and to guide subsequent experimental work. Keywords DFT; 2D