Works matching IS 1432881X AND DT 2017 AND VI 136 AND IP 3
Results: 10
Characterizing magnesium bonds: main features of a non-covalent interaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 3, p. 1, doi. 10.1007/s00214-017-2065-3
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Theoretical study on the bridge comparison of TiO nanoparticle sensitizers based on phenoxazine in dye-sensitized solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 3, p. 1, doi. 10.1007/s00214-017-2063-5
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Determination of exchange coupling constants in linear polyradicals by means of local spins.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 3, p. 1, doi. 10.1007/s00214-017-2059-1
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A globally accurate potential energy surface of $$\mathrm{HS_2}{(A\,^2A^\prime )}$$ and studies on the reaction dynamic of $$\mathrm{H}(^2\mathrm{S})+\mathrm{S_2}(a\,^1{\varDelta }_g)$$.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 3, p. 1, doi. 10.1007/s00214-017-2067-1
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Asymmetric hydrogen bonding in formic acid-nitric acid dimer observed by quantum molecular dynamics simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 3, p. 1, doi. 10.1007/s00214-017-2057-3
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Molecular mechanism of the site-specific self-cleavage of the RNA phosphodiester backbone by a twister ribozyme.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 3, p. 1, doi. 10.1007/s00214-017-2060-8
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Singlet open-shell diradical nature and redox properties of conjugated carbonyls: a quantum chemical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 3, p. 1, doi. 10.1007/s00214-017-2061-7
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The catalytic performance of CuAu ( n = 3-12) clusters for preferential oxidation of CO in hydrogen-rich stream.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 3, p. 1, doi. 10.1007/s00214-017-2062-6
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Competition between lone pair-π, halogen-π and triel bonding interactions involving BX (X = F, Cl, Br and I) compounds: an ab initio study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 3, p. 1, doi. 10.1007/s00214-017-2068-0
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[Cu(HO)] ( n = 1-6) complexes in solution phase: a DFT hierarchical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 3, p. 1, doi. 10.1007/s00214-017-2056-4
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