Showing 1 - 9 results of 9 for search '(((( algorithm both function ) OR ( algorithm b function ))) OR ( algorithm wave function ))~', query time: 0.30s Refine Results
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    Supporting Data for “All-temperature barocaloric effects at pressure-induced phase transitions” by Zhao Xueting (21796316)

    Published 2025
    “…The Rietveld refinements were used to analyze crystal structures by the Fullprof Suite program<sup>35</sup>.</p><p dir="ltr"><b>Computational details.</b> The first-principles density functional theory (DFT) calculations were performed using the Vienna ab initio simulation package (VASP)<sup>36,37</sup>. …”
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    Stochastic Generalized Active Space Self-Consistent Field: Theory and Application by Oskar Weser (7408478)

    Published 2021
    “…Three test case applications have been chosen to demonstrate the flexibility of Stochastic-GAS: (a) the Stochastic-GASSCF [5·(6, 6)] optimization of a stack of five benzene molecules, that shows the applicability of Stochastic-GAS toward fragment-based chemical systems; (b) an uncontracted stochastic MRCISD calculation that correlates 96 electrons and 159 molecular orbitals, and uses a large (32, 34) active space reference wave function for an Fe­(II)-porphyrin model system, showing how GAS can be applied to systematically recover dynamic electron correlation, and how in the specific case of the Fe­(II)-porphyrin dynamic correlation further differentially stabilizes the <sup>3</sup>E<sub><i>g</i></sub> over the <sup>5</sup>A<sub>1<i>g</i></sub> spin state; (c) the study of an Fe<sub>4</sub>S<sub>4</sub> cluster’s spin-ladder energetics via highly truncated stochastic-GAS [4·(5, 5)] wave functions, where we show how GAS can be applied to understand the competing spin-exchange and charge-transfer correlating mechanisms in stabilizing different spin-states.…”
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    An approach to explaining formants (Story, 2024) by Brad H. Story (17920399)

    Published 2024
    “…</p><p dir="ltr"><b>Supplemental Material S1.</b> Standing wave in neutral vocal tract configuration for the first resonance.…”
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    Data Availability for Barrier Island Response to Energetic Storms: a Global View by Valeria Fanti (14857549)

    Published 2025
    “…</p><p dir="ltr">- Relative storm direction (-): the SWAN propagated direction is modified so that the XBeach input direction ranges from 180° to 360° (nautical convention, clockwise from the north), with 270° waves approaching perpendicularly to the coast. As wave direction is a circular variable, in order to allow its use in correlation analysis it was linearized with the sine function and referenced to 270°. …”