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Theoretical Study of α-V<sub>2</sub>O<sub>5</sub>-Based Double-Wall Nanotubes.
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- ChemPhysChem, 2015, v. 16, n. 14, p. 3007, doi. 10.1002/cphc.201500354
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- Article
Quantum Chemical Study of Water Adsorption on the Surfaces of SrTiO<sub>3</sub> Nanotubes.
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- ChemPhysChem, 2015, v. 16, n. 10, p. 2192, doi. 10.1002/cphc.201500267
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- Article
Lattice Dynamics and Thermodynamic Properties of Bulk Phases and Monolayers of GaTe and InTe: A Comparison from First‐Principles Calculations.
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- European Journal of Inorganic Chemistry, 2021, v. 2021, n. 2, p. 126, doi. 10.1002/ejic.202000634
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The Nature of Chemical Bonds in the Tetragonal Polymorph of InTe: First‐Principles‐Based Topological Analysis.
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- Physica Status Solidi (B), 2021, v. 258, n. 8, p. 1, doi. 10.1002/pssb.202100072
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- Article
First-principles Calculations of InS-based Nanotubes.
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- Israel Journal of Chemistry, 2017, v. 57, n. 6, p. 490, doi. 10.1002/ijch.201600054
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- Article
First‐Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S<sub>2</sub>‐Based Nanotubes.
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- Journal of Computational Chemistry, 2020, v. 41, n. 8, p. 759, doi. 10.1002/jcc.26124
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Infrared and Raman active vibrational modes in MoS<sub>2</sub>‐based nanotubes: Symmetry analysis and first‐principles calculations.
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- Journal of Computational Chemistry, 2018, v. 39, n. 26, p. 2163, doi. 10.1002/jcc.25530
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Phonon spectra, electronic, and thermodynamic properties of WS<sub>2</sub> nanotubes.
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- Journal of Computational Chemistry, 2017, v. 38, n. 30, p. 2581, doi. 10.1002/jcc.24916
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First-principles modeling of hafnia-based nanotubes.
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- Journal of Computational Chemistry, 2017, v. 38, n. 24, p. 2088, doi. 10.1002/jcc.24849
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Temperature dependence of strain energy and thermodynamic properties of V<sub>2</sub>O<sub>5</sub>-based single-walled nanotubes: Zone-folding approach.
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- Journal of Computational Chemistry, 2016, v. 37, n. 16, p. 1442, doi. 10.1002/jcc.24354
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Application of zone-folding approach to the first-principles estimation of thermodynamic properties of carbon and ZrS<sub>2</sub>-based nanotubes.
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- Journal of Computational Chemistry, 2016, v. 37, n. 7, p. 641, doi. 10.1002/jcc.24243
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- Article
TiS<sub>2</sub> and ZrS<sub>2</sub> single- and double-wall nanotubes: First-principles study.
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- Journal of Computational Chemistry, 2014, v. 35, n. 5, p. 395, doi. 10.1002/jcc.23508
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BaTiO<sub>3</sub>-based nanolayers and nanotubes: First-principles calculations.
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- Journal of Computational Chemistry, 2013, v. 34, n. 3, p. 175, doi. 10.1002/jcc.23115
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First-principles calculations on thermodynamic properties of BaTiO<sub>3</sub> rhombohedral phase.
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- Journal of Computational Chemistry, 2012, v. 33, n. 18, p. 1554, doi. 10.1002/jcc.22988
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First-principles calculations on the four phases of BaTiO<sub>3</sub>.
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- Journal of Computational Chemistry, 2012, v. 33, n. 11, p. 1123, doi. 10.1002/jcc.22942
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- Article