Works matching IS 1432881X AND DT 2016 AND VI 135 AND IP 7
Results: 23
The role of the oxide shell on the stability and energy storage properties of MWCNT@TiO2 nanohybrid materials used in Li-ion batteries.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1940-7
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Investigation of agostic interaction through NBO analysis and its impact on β-hydride elimination and dehydrogenation: a DFT approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1939-0
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Application of discrete solvent reaction field to second-order susceptibility of organic molecular crystal.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1938-1
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First principle investigations of organobismuth palladium-catalyzed C–C coupling reaction: mechanism, chemoselectivity and solvent effects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1935-4
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The substituent effect on the antioxidant capacity of catechols and resorcinols.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1932-7
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The ground and excited states of HBrO2 [HOOBr, HOBrO, and HBr(O)O] and HBrO3 (HOOOBr and HOOBrO) isomers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1931-8
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Theoretical spectroscopy of BASHY dyes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1930-9
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B88 exchange functional recovering the local spin density linear response.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1929-2
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Modulating excited state properties of thermally activated delayed fluorescence molecules by tuning the connecting pattern.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1928-3
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A first-principles investigation of histidine and its ionic counterparts.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1926-5
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The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1925-6
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Charge transfer and chemical potential in 1,3-dipolar cycloadditions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1924-7
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Long-range electrostatic corrections in multipolar/polarizable QM/MM simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1923-8
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Theoretical study on interactions of N-heterocyclic carbene with the bare first-row transition metals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1922-9
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Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1921-x
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Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1920-y
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Structural and thermodynamic aspects of Lin@Cx endohedral metallofullerenes: a DFT approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1919-4
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Band gap and oxygen vacancy diffusion of anatase (101) surface: the effect of strain.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1916-7
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Three fundamental questions on one of our best water oxidation catalysts: a critical perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1915-8
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A force field for acetone: the transition from small clusters to liquid phase investigated by molecular dynamics simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1914-9
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Perturbation theory of quantum resonances.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1912-y
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Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1910-0
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Understanding the carbenoid-type reactivity of nitrile ylides in [3+2] cycloaddition reactions towards electron-deficient ethylenes: a molecular electron density theory study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1909-6
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