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Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect.
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- Journal of Molecular Modeling, 2015, v. 21, n. 2, p. 1, doi. 10.1007/s00894-014-2540-x
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- Article
Molecular Dynamics Modeling for the Determination of Elastic Moduli of Polymer–Single-Walled Carbon Nanotube Composites.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 14, p. 11807, doi. 10.3390/ijms241411807
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- Article
Ab Initio Magnetic Properties Simulation of Nanoparticles Based on Rare Earth Trifluorides REF 3 (RE = Tb, Dy, Ho).
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- Crystals (2073-4352), 2023, v. 13, n. 10, p. 1487, doi. 10.3390/cryst13101487
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- Article
Ab initio Investigation of Impurity Ferromagnetism in the Pd 1− x Fe x Alloys: Concentration and Position Dependences.
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- Crystals (2073-4352), 2021, v. 11, n. 10, p. 1257, doi. 10.3390/cryst11101257
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- Article
Toward the ferroelectric field-effect transistor on BaTiO<sub>3</sub>/LaMnO<sub>3</sub> heterostructure: DFT investigation.
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- Journal of Materials Science, 2022, v. 57, n. 47, p. 21620, doi. 10.1007/s10853-022-08000-2
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- Article
DFT Insight into Conductive and Magnetic Properties of Heterostructures with BaTiO 3 Overlayer.
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- Materials (1996-1944), 2022, v. 15, n. 23, p. 8334, doi. 10.3390/ma15238334
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- Article
Electronic and Magnetic Properties of the BaTiO3/LaMnO3 Interface: a DFT Study.
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- Journal of Superconductivity & Novel Magnetism, 2022, v. 35, n. 8, p. 2225, doi. 10.1007/s10948-022-06353-y
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Ab Initio Characterization of Magnetoelectric Coupling in Fe/BaTiO 3 , Fe/SrTiO 3 , Co/BaTiO 3 and Co/SrTiO 3 Heterostructures.
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- Magnetism (2673-8724), 2023, v. 3, n. 3, p. 215, doi. 10.3390/magnetism3030017
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Advantages of Ferroelectrics as a Component of Heterostructures for Electronic Purposes: A DFT Insight.
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- Materials (1996-1944), 2023, v. 16, n. 20, p. 6672, doi. 10.3390/ma16206672
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- Article
Amorphous cis-1,4-polybutadiene P–V-T properties from atomistic simulations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05658-6
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- Article