Works matching IS 1432881X AND DT 2024 AND VI 143 AND IP 4
Results: 12
Quenching of reactive species by Avenanthramides: theoretical insight to the thermodynamics of electron transfer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03111-2
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Reaction of [2-(3-hetaryl-1,2,4-triazol-5-yl)phenyl]amines with ketones: a density functional theory study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03110-3
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Adsorption and separation effects of typical metal nuclides on the WS<sub>2</sub> surface: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03108-x
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Theoretical investigation on phosphorescent platinum complexes based on two tetradentate bipyridine ligands.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03107-y
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Size-dependent optical properties of [6]-, [8]- and [10]Cycloparaphenylene dications: the role of degenerate states.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03106-z
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Foreword to the special issue on the "Electronic structure: principles and applications (ESPA 2022)" conference.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03105-0
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Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH<sub>2</sub>OO) + ROH (R=CH<sub>3</sub>, CH<sub>3</sub>CH<sub>2</sub>, and (CH<sub>3</sub>)<sub>2</sub>CH) reaction systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03104-1
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Redox properties of PbO<sub>2</sub>, IrO<sub>2</sub> and SnO<sub>2</sub> (110) surfaces with an adsorbed OH molecule: a chemical reactivity study in the grand canonical ensemble.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03103-2
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Insights into the HO<sup>·</sup> and HOO<sup>·</sup> radical scavenging activity of aryl carbamate derivative: a computational mechanistic and kinetic investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03102-3
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Isomerization pathway of a C–C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03100-5
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Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03098-w
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A topological analysis of the bonding interaction within the tri-nuclear heterometallic cluster [Mo–Ru–Co(µ<sub>3</sub>–S)(CO)<sub>8</sub>(Cp)COOCH<sub>3</sub>], (Cp = η<sup>5</sup>-C<sub>5</sub>H<sub>4</sub>).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03097-x
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