Works matching IS 1432881X AND DT 2022 AND VI 141 AND IP 10
Results: 9
Computational analysis on native and extrinsic point defects in YAG using the metaGGA SCAN method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02920-7
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The fluorescence mechanism of a probe based on benzothiazole group to detect HClO.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02919-0
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A stable magnetic core–shell Cu<sub>12</sub>@Au<sub>30</sub>Pt<sub>12</sub> molecule.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02917-2
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Quantum chemical study on the mechanism and selectivity of [3 + 2] cycloaddition reactions of aryl nitrile oxides with furanone.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02915-4
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A full-dimensional ab initio potential energy surface and rovibrational spectra for the Ar–SO<sub>2</sub> complex.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02914-5
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Exploration of the mechanism, chemospecificity, regiospecificity and stereoselectivity of the cycloaddition reaction between 9α-hydroxyparthenolide and nitrilimine: MEDT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02913-6
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Evolution of the structural and electronic properties of Al<sub>n</sub>P<sub>13−n</sub> (n = 0–13) clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02912-7
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Theoretical investigation of the mechanism of ethanol to propene catalyzed by phosphorus-modified FAU zeolite.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02911-8
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Effects of multi-atom doping into Pt<sub>13</sub> cluster using Ab initio method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 10, p. 1, doi. 10.1007/s00214-022-02908-3
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