Works matching IS 1432881X AND DT 2019 AND VI 138 AND IP 9
Results: 10
A density functional theory study on complexation processes and intermolecular interactions of triptycene-derived oxacalixarenes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 9, p. N.PAG, doi. 10.1007/s00214-019-2502-6
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Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 9, p. N.PAG, doi. 10.1007/s00214-019-2498-y
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Theoretical investigations of structural, thermal properties and stability of the group 12 metal M(XH) isomers in atmosphere: M = (Zn, Cd, Hg) and XH = (OH, SH).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 9, p. N.PAG, doi. 10.1007/s00214-019-2499-x
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Size effects in charge migration in alkyne chains.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 9, p. N.PAG, doi. 10.1007/s00214-019-2497-z
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On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 9, p. N.PAG, doi. 10.1007/s00214-019-2496-0
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Thermal rate coefficients and kinetic isotope effects of the reaction HO + H<sub>2</sub>O → H<sub>2</sub>O + OH.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 9, p. N.PAG, doi. 10.1007/s00214-019-2495-1
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DFT study of two-photon absorption of octupolar molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 9, p. N.PAG, doi. 10.1007/s00214-019-2494-2
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Bonding and Diels–Alder reactions of substituted 2-borabicyclo(1.1.0)but-1(3)-enes: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 9, p. N.PAG, doi. 10.1007/s00214-019-2491-5
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Comparative study of 1:1 Lewis acid–base adducts between Cp<sub>2</sub>M(L)H (M = V, Nb, Ta; L = CO, C<sub>2</sub>H<sub>4</sub>, P(CH<sub>3</sub>)<sub>3</sub>) and BF<sub>3</sub>/AlF<sub>3</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 9, p. N.PAG, doi. 10.1007/s00214-019-2493-3
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Equidensity orbitals in resultant-information description of electronic states.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 9, p. N.PAG, doi. 10.1007/s00214-019-2487-1
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