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Labeling IL-18 with alkaloids: toward the use of cytokines as carrier molecules in chemotherapy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 8, p. N.PAG, doi. 10.1007/s00214-019-2483-5
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On the formation of propylene oxide from propylene in space: gas-phase reactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 8, p. N.PAG, doi. 10.1007/s00214-019-2485-3
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Detecting the minimum in argon high-harmonic generation spectrum using Gaussian basis sets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 8, p. N.PAG, doi. 10.1007/s00214-019-2486-2
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DFT calculations in periodic boundary conditions of gas-phase acidities and of transition-metal anionic clusters: case study with carboxylate-stabilized ruthenium clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 8, p. N.PAG, doi. 10.1007/s00214-019-2484-4
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On the reductive hydrogenation process of gas-phase metal dioxides: H<sub>2</sub> activation or reduction of the metal center, what is more important?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 8, p. N.PAG, doi. 10.1007/s00214-019-2482-6
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Effects of complexation with a metal ion on the intramolecular hydrogen bonds in acylphloroglucinols.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 8, p. N.PAG, doi. 10.1007/s00214-019-2481-7
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Molecular structure, QTAIM and bonding character of cation–π interactions of mono- and divalent metal cations (Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup>, Be<sup>2+</sup>, Mg<sup>2+</sup> and Ca<sup>2+</sup>) with drug of acetaminophen.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 8, p. N.PAG, doi. 10.1007/s00214-019-2492-4
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On the effect of charge and spin in He<sup>(q)</sup>@X<sub>n</sub>Z<sub>12−n</sub>H<sub>12</sub><sup>(n−2)</sup> molecules, with X = {C, Si}, Z = {B, Al} and q = {0, + 1, + 2}, n = {0, 1}
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 8, p. N.PAG, doi. 10.1007/s00214-019-2490-6
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The possibility of cadmium extraction to the ionic liquid 1-hexyl-3-methylimidazolium hexafluorophosphate in the presence of hydrochloric acid: a molecular dynamics study of the water–IL interface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 8, p. N.PAG, doi. 10.1007/s00214-019-2489-z
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A DFT and TD-DFT study of ESIPT-mediated NLO switching and UV absorption by 2-(2′-hydroxy-5′-methylphenyl)benzotriazole.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 8, p. N.PAG, doi. 10.1007/s00214-019-2488-0
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