Works matching IS 1432881X AND DT 2017 AND VI 136 AND IP 8
Results: 8
Fuzzy atoms in molecules from Bregman divergences.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 8, p. 1, doi. 10.1007/s00214-017-2114-y
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Properties of hydrogen bonds in the protic ionic liquid ethylammonium nitrate.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 8, p. 1, doi. 10.1007/s00214-017-2119-6
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Modelization of the $$\hbox {H}_{2}$$ adsorption on graphene and molecular dynamics simulation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 8, p. 1, doi. 10.1007/s00214-017-2110-2
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Dispersion corrections applied to the TCA family of exchange-correlation functionals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 8, p. 1, doi. 10.1007/s00214-017-2120-0
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Insights into chemoselective fluorination reaction of alkynals via N-heterocyclic carbene and Brønsted base cooperative catalysis.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 8, p. 1, doi. 10.1007/s00214-017-2127-6
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Promethium-doped silicon clusters PmSi ( n = 3-10) and their anions: structures, thermochemistry, electron affinities and magnetic moments.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 8, p. 1, doi. 10.1007/s00214-017-2126-7
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Boron-/Fe-codoped graphene as high-activity single-atom catalyst.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 8, p. 1, doi. 10.1007/s00214-017-2121-z
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Theoretical investigation of the action mechanisms of N, N-di-alkylated diarylamine antioxidants.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 8, p. 1, doi. 10.1007/s00214-017-2122-y
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