Works matching IS 1432881X AND DT 2023 AND VI 142 AND IP 12
Results: 13
Diastereoselective green synthesis of pyrrolo[1,2-a]quinolines via [3+2] cycloaddition reaction: insights from molecular electron density theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03068-8
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Single alkali metal-doped hexalithioborazine complexes with exceptionally high value of polarizability and first hyperpolarizability: a DFT-based computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03066-w
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Theoretical insights into benzophenone pollutants removal from aqueous solutions using graphene oxide nanosheets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03076-8
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Intermolecular charge-transfer complex between solute and ionic liquid: experimental and theoretical studies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03073-x
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The B<sub>3</sub>S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03070-0
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Effect of Ge-doping on the adsorption of anions (F<sup>−</sup>, Cl<sup>−</sup>, Br<sup>−</sup>) onto the outer surface of boron nitride nanotube: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03072-y
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Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03074-w
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Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03069-7
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The lowest singlet states of hexatriene revisited.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03064-y
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A trajectory surface hopping study of the vibration-induced autodetachment dynamics of the 1-nitropropane anion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03063-z
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Exploring unimolecular reactions in disilanol and ethanol: Insights and challenges.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03062-0
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On the study of dye-sensitized solar cells with high light harvesting efficiency and correlation of its chemical reactivity parameters with overall performance.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03061-1
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QTAIM based descriptors for the classification of acrylates.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 12, p. 1, doi. 10.1007/s00214-023-03034-4
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