Works matching IS 1432881X AND DT 2022 AND VI 141 AND IP 4
Results: 9
Rationalizing the catalytic performance of Cr(III) complexes stabilized with alkylphosphanyl PNP ligands for selective ethylene tri-/tetramerization: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 4, p. 1, doi. 10.1007/s00214-022-02887-5
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Theoretical investigations on a novel CL-20/LLM-105 cocrystal explosive by molecular dynamics method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 4, p. 1, doi. 10.1007/s00214-022-02886-6
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B<sub>6</sub>C<sub>8</sub> and its anion: a planar dodecagon reinforced by the central strong B−B single bond and aromaticity.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 4, p. 1, doi. 10.1007/s00214-022-02885-7
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Ciprofloxacin/Topoisomerase-II complex as a promising dual UV–Vis/fluorescent probe: accomplishments and opportunities for the cancer diagnosis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 4, p. 1, doi. 10.1007/s00214-022-02884-8
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A DFT study of the tautomerism of 1H-benzo[de]cinnolines and their protonated forms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 4, p. 1, doi. 10.1007/s00214-022-02883-9
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Quantum study on the optoelectronic properties and chemical reactivity of phenoxazine-based organic photosensitizer for solar cell purposes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 4, p. 1, doi. 10.1007/s00214-022-02882-w
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Au<sub>12</sub>C<sub>68</sub>: a hollow noble metal carbide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 4, p. 1, doi. 10.1007/s00214-022-02881-x
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Lewis acid-catalyzed Diels–Alder cycloaddition of 2,5-dimethylfuran and ethylene: a density functional theory investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 4, p. 1, doi. 10.1007/s00214-022-02880-y
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Computation of photovoltaic and stability properties of hybrid organic–inorganic perovskites via convolutional neural networks.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 4, p. 1, doi. 10.1007/s00214-022-02875-9
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