Works matching IS 1432881X AND DT 2023 AND VI 142 AND IP 4
Results: 8
Theoretical investigation of some transition metal sulfides nanomaterials: CDFT approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 4, p. 1, doi. 10.1007/s00214-023-02980-3
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Insights into the excited state hydrogen bond and proton transfer behaviors associated with solvent polarity for NHBQ fluorophore: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 4, p. 1, doi. 10.1007/s00214-023-02979-w
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Electrophilicity-based charge transfer for developing aquatic-quantitative structure toxicity relationships (Aqua-QSTR).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 4, p. 1, doi. 10.1007/s00214-023-02977-y
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First-principles calculations of SnCo as potential anode materials for high-performance lithium-ion batteries and beyond.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 4, p. 1, doi. 10.1007/s00214-023-02976-z
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First-principles calculations on the micro-solvation of 3d-transition metal ions: solvation versus splitting water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 4, p. 1, doi. 10.1007/s00214-023-02974-1
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Structure and stability of a new set of noble gas insertion compounds, XNgOPO(OH)<sub>2</sub> (X = F, Cl, Br; Ng = Kr, Xe, Rn): an in silico investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 4, p. 1, doi. 10.1007/s00214-023-02973-2
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Unveiling the mechanism, selectivity, solvent and temperature effects on the [3 + 2] cycloaddition reaction of N-methyl-C-(2-furyl) nitrone with maleimide derivatives from the molecular electron density theory perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 4, p. 1, doi. 10.1007/s00214-023-02972-3
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The study of the PES and the reaction mechanism between ketene and Lithium Carbenoids and the formation of cyclopropanone.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 4, p. 1, doi. 10.1007/s00214-023-02965-2
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