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linker tuning", J. Am. Chem. Soc., 139, 7648–7656 (2017). Porous materials; Metal organic frameworks; Gas adsorption; Gas storage; Gas separation; First-principles calculations; Density functional theory
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databases, and proven record of accomplishment using data informatics. Reference Orloff ND, et al: A Compact Variable-Temperature Broadband Series-Resistor Calibration, IEEE Transactions on Microwave Theory
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): 569-583, 2013 Li G, Wong KKF: Theory of Nonlinear Structural Analysis: The Force Analogy Method for Earthquake Engineering. John Wiley & Sons, 2014 Structural dynamics; Nonlinear analysis; Stability
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NIST only participates in the February and August reviews. First principles calculations, usually based on density functional theory (DFT), are a crucial aspect of modern materials physics research
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especially encourage proposals that combine experimental studies with theory and modeling. References McLinden MO, Thol M; Lemmon EW: Thermodynamic properties of trans-1,3,3,3-tetrafluoropropene (R1234ze[E
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will be complemented by computer model simulations using available capabilities based on methods such as density functional theory (DFT). [3] [1] J. Ilavsky, F. Zhang, R.N. Andrews, I. Kuzmenko, P.R
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utilization; carbon sequestration; carbon conversion; direct air capture; sorption; mineralization; catalysis; first-principles calculations; density functional theory; monte carlo simulation; machine learning
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for further, more detailed analysis. Research areas include, but are not limited to: Incorporate resilience research [e.g., 2, 3] into extensions of the mathematical programming model underlying NIST ARC so as
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transitions. Many x-ray lines and satellites remain to be experimentally verified, in comparison with theory. We have a program to carry out these investigations using TES microcalorimeter detectors with 5 eV
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301.975.8496 Description To design novel 2D materials and devices (e.g., sensors and transistors), we are interested in Density Functional Theory (DFT) and/or Tight Binding (TB) based modeling of phase diagrams