Works matching IS 1432881X AND DT 2017 AND VI 136 AND IP 5
Results: 10
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin-orbit coupling effects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 5, p. 1, doi. 10.1007/s00214-017-2085-z
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Calculation of the rate constants for concerted elimination reaction class of hydroperoxyl-alkyl-peroxyl radicals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 5, p. 1, doi. 10.1007/s00214-017-2086-y
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Computational prediction of the endohedral metalloborofullerenes Ti@B ( n = 1, 2).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 5, p. 1, doi. 10.1007/s00214-017-2087-x
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Insight into the excited-state intramolecular double-proton transfer of the 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol: one-step or stepwise mechanism?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 5, p. 1, doi. 10.1007/s00214-017-2088-9
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Breakdown of the vibrationally adiabatic approximation in the early-barrier CH + HBr → CH + Br reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 5, p. 1, doi. 10.1007/s00214-017-2089-8
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From nitrogen inversion in amines to stereoinversion in aminium salts: role of a single water molecule.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 5, p. 1, doi. 10.1007/s00214-017-2090-2
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Exploring from ab initio calculations the structural and electronic properties of supported metal linear atomic chains on the NiAl (110) surface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 5, p. 1, doi. 10.1007/s00214-017-2092-0
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Theoretical study on the reaction mechanism of carbaryl with NO radical.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 5, p. 1, doi. 10.1007/s00214-017-2093-z
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Computational study on the mechanism of the reaction of carbon dioxide with siloxy silanes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 5, p. 1, doi. 10.1007/s00214-017-2097-8
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Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 5, p. 1, doi. 10.1007/s00214-017-2084-0
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