Works matching IS 1432881X AND DT 2017 AND VI 136 AND IP 2
Results: 7
First principles study on the electronic structure properties of Keggin polyoxometalates on Carbon substrates for solid-state devices.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 2, p. 1, doi. 10.1007/s00214-017-2049-3
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Effect of cobalt additives and mixed metal sulfides at rubber-brass interface on rubber adhesion: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 2, p. 1, doi. 10.1007/s00214-017-2050-x
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Correlation effects on the interelectronic distributions of localized electron pairs.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 2, p. 1, doi. 10.1007/s00214-017-2048-4
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Tuning of energetics and reaction mechanism of water-assisted intramolecular proton transfer of 7-azaindole by external electric field applied in various directions: a TD-DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 2, p. 1, doi. 10.1007/s00214-017-2052-8
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A comparative study of cooperative effects between the intramolecular hydrogen bond and cation··· π interaction in various complexes of ortho-aminobenzaldehyde with its thio and seleno analogous.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 2, p. 1, doi. 10.1007/s00214-016-2047-x
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Nonempirically tuning range-separated functionals for dipole polarizabilities of nanostructures containing hydrogen bonds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 2, p. 1, doi. 10.1007/s00214-016-2046-y
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Hydrogen-bonded channel-dependent mechanism of long-range proton transfer in the excited-state tautomerization of 7-hydroxyquinoline: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 2, p. 1, doi. 10.1007/s00214-017-2055-5
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