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A multi‐descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π‐Conjugation versus charge effects.
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- Journal of Computational Chemistry, 2024, v. 45, n. 12, p. 863, doi. 10.1002/jcc.27296
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- Article
Microencapsulation of ADN with HTPB‐based membrane in the presence of the bonding agents Tepan or Tepanol.
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- Propellants, Explosives, Pyrotechnics, 2024, v. 49, n. 5, p. 1, doi. 10.1002/prep.202300289
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- Article
Structural stability and the low‐lying singlet and triplet states of BN‐n‐acenes, n = 1–7.
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- Journal of Computational Chemistry, 2023, v. 44, n. 6, p. 755, doi. 10.1002/jcc.27038
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- Article
Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters.
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- Journal of Molecular Modeling, 2022, v. 28, n. 10, p. 1, doi. 10.1007/s00894-022-05308-3
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- Article
A quantitative tool to establish magic number clusters, ε<sup>3</sup>, applied in small silicon clusters, Si<sub>2-11</sub>.
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- Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3748-y
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- Article
Hydrazine decomposition on a small platinum cluster: the role of N2H5 intermediate.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 3, p. 1, doi. 10.1007/s00214-016-1816-x
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- Article
Comparative study of small boron, silicon and germanium clusters: B<sub>m</sub>Si<sub>n</sub> and B<sub>m</sub>Ge<sub>n</sub> (m + n = 2–4)
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- Journal of Molecular Modeling, 2015, v. 21, n. 6, p. 1, doi. 10.1007/s00894-015-2685-2
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- Article
Thermochemical and kinetics studies of the CH<sub>3</sub>SH+S (<sup>3</sup>P) hydrogen abstraction and insertion reactions.
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- Journal of Molecular Modeling, 2014, v. 20, n. 9, p. 1, doi. 10.1007/s00894-014-2449-4
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- Article
Theoretical study of the Ge.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1562, doi. 10.1002/qua.22747
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- Article
A CASSCF/MRCI study of the low-lying electronic states of the BeS molecule.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1694, doi. 10.1002/qua.22779
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- Article