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Modeling zigzag CNT: dependence of structural and electronic properties on length, and application to encapsulation of HCN and C<sub>2</sub>H<sub>2</sub>.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3319-7
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- Article
Calculations of structures and reaction energy profiles of As<sub>2</sub>O<sub>3</sub> and As<sub>4</sub>O<sub>6</sub> species by quantum chemical methods.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 20, p. 3320, doi. 10.1002/qua.24196
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- Article
Molecular structure and polarity of the C.
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- International Journal of Quantum Chemistry, 1992, v. 43, n. 2, p. 215, doi. 10.1002/qua.560430205
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- Article
Chemometric study of liquid water simulations. I. The parameters of the TIP4P model potential.
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- Journal of Computational Chemistry, 2003, v. 24, n. 8, p. 973
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- Article
Hydrogen bond complexes of hydantoin: A theoretical study.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1436, doi. 10.1002/qua.22611
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- Article
Hydrogen bonds between hydrogen fluoride and aromatic azines: An ab initio study.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 13, p. 2811, doi. 10.1002/qua.21084
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- Article
Principal Component Analysis of the Effects of Wavefunction Modification on the Electrostatic Potential of Indole.
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- International Journal of Quantum Chemistry, 2005, v. 102, n. 4, p. 379, doi. 10.1002/qua.20380
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- Article
PICVib: An accurate, fast, and simple procedure to investigate selected vibrational modes at high theoretical levels.
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- Journal of Computational Chemistry, 2013, v. 34, n. 8, p. 611, doi. 10.1002/jcc.23166
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- Article