Works matching IS 1432881X AND DT 2017 AND VI 136 AND IP 9
Results: 17
Mechanistic insights into silver-catalyzed intramolecular aminofluorination of activated allene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2134-7
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Comprehensive approach to simulate vibrationally resolved phosphorescence spectra of gold(III) complexes using DFT including temperature effects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2135-6
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Specificities of application of the supermolecule method to the calculation of reaction mechanisms in a protonodonor medium. Ethylene carbonate aminolysis in methanol.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2124-9
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Scaling reducibility of metal oxides.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2130-y
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Do fractionally incremented nuclear charges improve time-dependent density functional theory excitation energies as reliably as fractional orbital populations?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2132-9
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Is curcumin a good scavenger of reactive oxygen species? A computational investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2128-5
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Effect of alloying on the catalytic properties of Pt-Ni bimetallic subnanoclusters: a theoretical investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2141-8
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Density functional theory study on structural and mechanical properties of graphene, T-graphene, and R-graphyne.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2148-1
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Effect of hydrogen bond on the viscosity of ionic liquid studied by combination of molecular dynamics and quantum chemistry.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2138-3
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Mechanistic insights into the γ-elimination reaction of l-methionine catalyzed by methionine γ-lyase (MGL).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2140-9
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The CO dissociation mechanism on the small copper clusters-the influence of geometry.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2129-4
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A molecular electron density theory study of [3 + 2] cycloaddition reactions of chiral azomethine ylides with β-nitrostyrene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2133-8
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The comparative study on bulk-PtSe and 2D 1-Layer-PtSe under high pressure via first-principle calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2123-x
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About Lewis's heritage: chemical interpretations and quantum chemistry.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2146-3
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Activation of acetonitrile by gas-phase uranium: bond structure analysis and spin-flip reaction mechanism.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2137-4
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Charge transport, optical and nonlinear optical properties of $$\hbox {CF}_{3}$$ -substituted acene compounds: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2131-x
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Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 9, p. 1, doi. 10.1007/s00214-017-2125-8
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