Works matching IS 1432881X AND DT 2022 AND VI 141 AND IP 7
Results: 7
Algebraic solution of the Hartree equation based on a tensor eigenvalue approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 7, p. 1, doi. 10.1007/s00214-022-02897-3
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DFT investigation on the effect of the permutation of some electron donating and accepting groups in the charge transfer process within 2-((E)-[2-hydroxyphenyl)imino] methyl)phenol.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 7, p. 1, doi. 10.1007/s00214-022-02895-5
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Impact of nuclear quantum effects on the 13C nuclear shielding of linear carboxylates in water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 7, p. 1, doi. 10.1007/s00214-022-02894-6
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On the relevance of the electron density analysis for the study of micro-hydration and its impact on the formation of a peptide-like bond.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 7, p. 1, doi. 10.1007/s00214-022-02893-7
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Elaborating the mechanism of a highly selective fluorescent 'turn-on' probe to detect the group IIIA ions: a detailed time-dependent density functional theory study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 7, p. 1, doi. 10.1007/s00214-022-02892-8
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Insights into the mechanism and stereoselectivity of the [3+2] cycloaddition reaction between N-methyl-C-(4-hydroxylphenyl) nitrone and maleic anhydride with a molecular electron density theory perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 7, p. 1, doi. 10.1007/s00214-022-02891-9
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Adsorption mechanism and performance analysis of alkaloids as green corrosion inhibitors on mild steel.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 7, p. 1, doi. 10.1007/s00214-022-02890-w
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- Article