Works matching IS 1432881X AND DT 2018 AND VI 137 AND IP 4
Results: 15
Quantum chemical study on the reaction mechanism and kinetics of Cl-initiated oxidation of methyl <italic>n</italic>-propyl ether.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2239-7
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Direct inversion of the iterative subspace (DIIS) convergence accelerator for crystalline solids employing Gaussian basis sets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2238-8
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Theoretical spectroscopy of a NIR-absorbing benziphthalocyanine dye.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2237-9
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DFT calculations on subnanometric metal catalysts: a short review on new supported materials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2236-x
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The acid strength of the HClO<sub>4</sub>/<italic>n</italic>(AlF<sub>3</sub>) and HClO<sub>4</sub>/<italic>n</italic>(SbF<sub>5</sub>) (<italic>n </italic>= 1-3) Lewis-Brønsted superacids containing the excess of the Lewis acid component.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2235-y
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Structural and energetic properties of tautomeric forms of phosphonyl thioamides.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2234-z
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Low-energy stereodynamics in the ion-molecule reactions D<sup>+</sup> + D<sub>2</sub>/HD and H<sup>+</sup> + H<sub>2</sub>/HD: reagent vibrational excitation effect and mass factor effect.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2233-0
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Theoretical perspectives on carbocation chemistry from energy decomposition analysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2232-1
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Structure, fragmentation patterns, and electronic properties of small indium oxide clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2231-2
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Adsorption of rare earth yttrium and ammonium ions on kaolinite surfaces: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2230-3
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Energy conversion process of substituted phthalocyanines with potential application to DSSC: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2229-9
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Theoretical investigation on the effect of fluorine and carboxylate substitutions on the performance of benzodithiophene-diketopyrrolopyrrole-based polymer solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2228-x
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Modeling magnetic circular dichroism within the polarizable embedding approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2220-5
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Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2219-y
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Computational analysis of the competitive bonding and reactivity pattern of a bifunctional cyclooctyne on Si(001).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 4, p. 1, doi. 10.1007/s00214-018-2212-5
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