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On the Mechanical Properties and Fracture Patterns of Biphenylene-Based Nanotubes: A Reactive Molecular Dynamics Study.
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- C, 2024, v. 10, n. 2, p. 42, doi. 10.3390/c10020042
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- Article
Nanomechanical Behavior of Pentagraphyne-Based Single-Layer and Nanotubes through Reactive Classical Molecular Dynamics.
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- C, 2023, v. 9, n. 4, p. 110, doi. 10.3390/c9040110
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- Article
A Multi-target Study of Natural Compounds in Preventing Neurodegenerative Disease Progression: A Computational Modeling Study.
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- Journal of Computational Biophysics & Chemistry, 2023, v. 22, n. 7, p. 829, doi. 10.1142/S2737416523500436
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Formation and stability of nanoscrolls composed of graphene and hexagonal boron nitride nanoribbons: insights from molecular dynamics simulations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 11, p. 1, doi. 10.1007/s00894-023-05702-5
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- Article
Regulating Polaron Transport Regime via Heterojunction Engineering in Cove‐Type Graphene Nanoribbons.
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- Advanced Theory & Simulations, 2023, v. 6, n. 6, p. 1, doi. 10.1002/adts.202200877
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- Article
Organic Electronics from Nature: Computational Investigation of the Electronic and Optical Properties of the Isomers of Bixin and Norbixin Present in the Achiote Seeds.
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- Molecules, 2022, v. 27, n. 7, p. 2138, doi. 10.3390/molecules27072138
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- Article
On the Stabilization of Carbynes Encapsulated in Penta-Graphene Nanotubes: a DFT Study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04918-7
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- Article
Charge localization and hopping in a topologically engineered graphene nanoribbon.
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- Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-84626-7
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- Article
Tuning magnetic properties of penta-graphene bilayers through doping with boron, nitrogen, and oxygen.
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- Scientific Reports, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41598-020-73901-8
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Dynamical Mechanism of Polarons and Bipolarons in Poly(p-Phenylene Vinylene).
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- Scientific Reports, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1038/s41598-019-54748-0
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- Article
Stability conditions of armchair graphene nanoribbon bipolarons.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4107-3
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- Article
Defective graphene domains in boron nitride sheets.
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- Journal of Molecular Modeling, 2019, v. 25, n. 8, p. N.PAG, doi. 10.1007/s00894-019-4093-5
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- Article
Polaron properties in 2D organic molecular crystals: directional dependence of non-local electron–phonon coupling.
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- Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4017-4
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- Article
Polaron formation at impurity-endowed lattices.
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- Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3934-6
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- Article
Bipolaron Dynamics in Graphene Nanoribbons.
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- Scientific Reports, 2019, v. 9, n. 1, p. 1, doi. 10.1038/s41598-019-39774-2
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- Article