Works matching IS 1432881X AND DT 2016 AND VI 135 AND IP 6
Results: 15
The aromaticity and electronic properties of monosubstituted benzene, borazine and diazadiborine rings: an ab initio MP2 study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1918-5
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A first principles investigation on the electron donor ability of synthetic melatonin derivatives: implications for their antioxidant activity.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1917-6
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Tryptophan versus nitric oxide, nitrogen dioxide and carbonate radicals: differences in reactivity and implications for oxidative damage to proteins.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1913-x
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Predicting light absorption properties of anthocyanidins in solution: a multi-level computational approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1911-z
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Mechanism and kinetic study on the degradation of unsaturated esters initiated by OH radical.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1908-7
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About the atomic shell structure in real space and the Pauli exclusion principle.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1907-8
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The stability of the double amino acid with respect to deamination in gas and aqueous phases.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1906-9
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Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1905-x
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Characterizing off-diagonal regions of one-electron density matrix.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1904-y
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Mechanism for Ag (I)-catalyzed decarboxylative chlorination: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1903-z
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Effect of beryllium bonds on the keto–enol tautomerism of formamide derivatives: a subtle basicity–acidity balance.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1902-0
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Choice of hybrid functional and basis set optimization to calculate the structural, electronic, mechanical, and vibrational properties of BaSnO3.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1901-1
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DFT modeling of plasma-assisted atomic layer deposition for Si(110) passivation: formation of boehmite-like chains as γ-Al2O3 precursors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1900-2
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The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1899-4
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Substituent effects on the properties related to detonation performance and stability for pentaprismane derivatives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 6, p. 1, doi. 10.1007/s00214-016-1885-x
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