Works matching IS 1432881X AND DT 2019 AND VI 138 AND IP 7
Results: 10
Understanding structure of small TiO2 nanoparticles and adsorption mechanisms of PbS quantum dots for solid-state applications: a combined theoretical and experimental study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2480-8
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Theoretical studies of CN+H2(D2) reactions: competition between H(D)-abstractions in H(D)+HCN(DCN)/HNC(DNC) channels.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2479-1
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The mechanism of electrophilic addition of singlet oxygen to pyrrolic ring.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2478-2
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A density functional theory study on the [3 + 2] cycloaddition of N-(p-methylphenacyl)benzothiazolium ylide and 1-nitro-2-(p-methoxyphenyl) ethene: the formation of two diastereomeric adducts via two different mechanisms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2477-3
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Structures and relative stabilities of Na<sup>+</sup>Ne<sub>n</sub> (n = 1–16) clusters via pairwise and DFT calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2476-4
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Performance of the NOF-MP2 method in hydrogen abstraction reactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2475-5
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Electronic structure and adsorption geometry of Pt and Pd metal complexes with 1,3-dithiole-2-thione-4,5-dithiolate ligand on TiO<sub>2</sub>(101) surface from first-principles calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2474-6
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Theoretical investigation on the structures, electronic and magnetic properties of new 2D/1D composite nanosystems by adsorbing superhalogen MnCl<sub>3</sub> on the BN monolayer/nanoribbons.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2473-7
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Molecular insights into the carbon dioxide–carboxylate anion interactions and implications for carbon capture.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2472-8
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Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 7, p. N.PAG, doi. 10.1007/s00214-019-2471-9
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