PUBLICAÇÕES

2026

  1. Aparicio-Huacarpuma, B. D., Bastos, C. M., Huayhua, C. V., Silva, A. M., Michels, L., Dias, A. C., & Junior, L. A. R. Excitonic and photovoltaic properties of Janus Sc2C and Y2C MXenes from first-principles calculations. Computational Condensed Matter. 2026. Disponível em: <https://doi.org/10.1016/j.cocom.2026.e01213 >.
  2. Lima, K. A., Laranjeira, J. A., Martins, N. F., Sambrano, J. R., Dias, A. C., Junior, L. A. R., & Galvão, D. S. First-principles and machine learning investigation of the structural and optoelectronic properties of dodecaphenylyne: a novel carbon allotrope. Nanoscale. 2026. Disponível em: <https://doi.org/10.1039/D5NR02744F>
  3. Huacarpuma, B. D. A., Irfan, M., Huayhua, C. A. V., de Mendonça, F. L. L., Bastos, C. M., Dias, A. C., & Junior, L. A. R. Electronic structure and light-harvesting efficiency of Janus XSO (X= Sn, Ge) monolayers. Physica E: Low-dimensional Systems and Nanostructures.2026. Disponivel em: <https://doi.org/10.1016/j.physe.2025.116453 >.
  4. de Sousa Lima, L. F., Mohallem, N. S., Athayde, D. D., da Silva, E. P., da Silva, S. P., de Lima Ribeiro, C., … & Silva, A. A. Microstructural and textural control of CO2/N2 adsorption in SAPO-34 zeolites: Insights from a comparative study between hydrothermal and microwave methods and molecular modeling. Microporous and Mesoporous Materials. 2026. Disponivel em: < http://dx.doi.org/10.1016/j.micromeso.2025.113921>
  5. Aparicio-Huacarpuma, B. D., Elaggoune, W., Laranjeira, J. A., Nze, G. D. A., Dias, A. C., Silva, A. M., … & Junior, L. A. R. Novel pentagonal ternary monolayers: Design, stability, and high-efficiency solar energy conversion. Computational Condensed Matter. 2026 .Disponivel em: < https://doi.org/10.1016/j.cocom.2025.e01192 >
  6. Bastos, C. M., dos Santos, E. J., Laranjeira, J. A. D. S., Lima, K. A., Dias, A. C., Galvão, D. S., & Junior, L. A. R. Kagome topology in two-dimensional noble-metal monolayers. Chemical Physics Letters. 2026. Disponivel em: < https://doi.org/10.1016/j.cplett.2026.142676 >
  7. Paupitz, R., Fonseca, A. F., Bessa, M., Fabris, G. S., da Cunha, W. F., Machado, L. D., … & Galvão, D. S. A concise review of recently synthesized 2d carbon allotropes: Amorphous carbon, graphynes, biphenylene and fullerene networks. Carbon. 2026. Disponivel em: < https://doi.org/10.1016/j.carbon.2026.121320>
  8. Aparicio-Huacarpuma, B. D., Villegas, C. E., Meira, G. M., Bastos, C. M., Seridonio, A. C., Dias, A. C., … & Marinho Jr, E. Structural effects on mechanical and optoelectronic properties of S-doped graphyne. Physical Review B. 2026. Disponivel em: <https://doi.org/10.1103/7v3w-l1tz>
  9. Campos, M. D. A., Rodrigues, H., Besse, R., Bastos, C. M. D. O., Dias, A. C., Silva, A. M., & Ribeiro Junior, L. A. Dimensionality-Driven Electronic and Excitonic Properties of Long-Range Ordered Porous Carbon (LOPC): A First-Principles Study. 2026. Disponivel em: <https://doi.org/10.1016/j.cocom.2026.e01208>
  10. Devadiga, M. M., Sarangi, S., Bhat, A. S., Osial, M., Joseph, K., Olusegun, S., … & Tiwari, S. K. Describing Critical Barriers in Commercial Deployment of CO2 Capture and Utilization Technologies. Energy & Environmental Science. 2026. Disponivel em: <https://doi.org/10.1039/D6EE00134C>

2025

  1. LIMA, Kleuton AL; Rodrigo AF Alves; Daniel A da Silva; Fábio LL Mendonça; Marcelo L Pereira; Luiz A Ribeiro. TH-graphyne: a new porous bidimensional carbon allotrope. 2025. Disponível em: <https://pubs.rsc.org/en/content/articlehtml/2024/cp/d4cp02923b>.
  2. ALIEV, Ali E; Yongzhe Guo; Alexandre F Fonseca; Joselito M Razal; Zhong Wang; Douglas S Galvão; Claire M Bolding; Nathaniel E Chapman-Wilson; Victor G Desyatkin; Johannes E Leisen; Luiz A Ribeiro Junior; Guilherme B Kanegae; Peter Lynch; Jizhen Zhang; Mia A Judicpa; Aaron M Parra; Mengmeng Zhang; Enlai Gao; Lifang Hu; Valentin O Rodionov; Ray H Baughman. A planar-sheet nongraphitic zero-bandgap sp2 carbon phase made by the low-temperature reaction of γ-graphyne. 2025. Disponível em: <https://www.pnas.org/doi/abs/10.1073/pnas.2413194122>.
  3. PEREIRA, Marcelo L; Emanuel JA Dos Santos; Luiz A Ribeiro; Douglas S Galvão. How does goldene stack?. 2025. Disponível em: <https://pubs.rsc.org/en/content/articlehtml/2025/mh/d4mh01319k>.
  4. LIMA, Kleuton AL; José AS Laranjeira; Nicolas F Martins; Alexandre C Dias; Julio R Sambrano; Douglas S Galvão; Luiz A Ribeiro Junior. Petal-Graphyne: A novel 2D carbon allotrope for high-performance Li and Na ion storage. 2025. Disponível em: <https://www.sciencedirect.com/science/article/pii/S2352152X25019486>.
  5. SANTOS, Emanuel JA Dos; Marcelo L Pereira; Raphael M Tromer; Douglas S Galvão; Luiz A Ribeiro. Exploring the electronic and mechanical properties of the recently synthesized nitrogen-doped amorphous monolayer carbon. 2025. Disponível em: <https://pubs.rsc.org/en/content/articlehtml/2025/nr/d4nr04305g>.
  6. ALIEV, Ali E; Yongzhe Guo; Alexandre F Fonseca; Joselito M Razal; Zhong Wang; Douglas S Galvão; Claire M Bolding; Nathaniel E Chapman-Wilson; Victor G Desyatkin; Johannes E Leisen; Luiz A Ribeiro Junior; Guilherme B Kanegae; Peter Lynch; Jizhen Zhang; Mia A Judicpa; Aaron M Parra; Mengmeng Zhang; Enlai Gao; Lifang Hu; Valentin O Rodionov; Ray H Baughman. A planar-sheet nongraphitic zero-bandgap sp2 carbon phase made by the low-temperature reaction of?-graphyne. 2025. Disponível em: <https://repositorio.unicamp.br/acervo/detalhe/1507775>.
  7. MARTINS, Nicolas F; José AS Laranjeira; Kleuton AL Lima; Luis A Cabral; Luiz A Ribeiro Junior; Julio R Sambrano. HOP-graphene: A high-capacity anode for Li/Na-ion batteries unveiled by first-principles calculations. 2025. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0169433225014527>.
  8. APARICIO-HUACARPUMA, Bill D; Marcelo Lopes Pereira Junior; Alysson MA Silva; Alexandre C Dias; Luiz Antonio Ribeiro Junior. Solar Harvesting Efficiency of Janus M2CTT′(M = Y, Sc; T/T′ = Br, Cl, F) MXene Monolayers for Photovoltaic Applications. 2025. Disponível em: <https://pubs.acs.org/doi/abs/10.1021/acsaem.5c00657>.
  9. SANTOS, Emanuel JA dos; Rodrigo AF Alves; Alexandre C Dias; Marcelo L Pereira Jr; Douglas S Galvão; Luiz A Ribeiro Jr. Exploring Novel 2D Analogues of Goldene: Electronic, Mechanical, and Optical Properties of Silverene and Copperene. 2025. Disponível em: <https://pubs.acs.org/doi/abs/10.1021/acsomega.5c01823>.
  10. APARICIO-HUACARPUMA, Bill D; Marcelo L Pereira; Mauricio J Piotrowski; Celso RC Rêgo; Diego Guedes-Sobrinho; Luiz A Ribeiro; Alexandre C Dias. Enhanced solar harvesting efficiency in nanostructured MXene monolayers based on scandium and yttrium. 2025. Disponível em: <https://pubs.rsc.org/en/content/articlehtml/2025/nr/d4nr05505e>.
  11. LIMA, Kleuton AL; Ana VP Abreu; Alysson MA Silva; Luiz A Ribeiro. First-principles and machine learning insights into the design of DOTT-carbon and its lithium-ion storage capacity. 2025. Disponível em: <https://pubs.rsc.org/en/content/articlehtml/2025/ta/d5ta01619c>.
  12. LIMA, KAL; José AS Laranjeira; Nicolas F Martins; Sérgio A Azevedo; Julio R Sambrano; LA Ribeiro Junior. Anthraphenylenes: Porous 2D carbon monolayers with biphenyl-anthracene frameworks. 2025. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0921452625004168>.
  13. JÚNIOR, Celso Alves Do Nascimento; Elie Albert Moujaes; Mauricio Jeomar Piotrowski; Celso Ricardo Caldeira Rêgo; Diego Guedes-Sobrinho; Luiz Antônio Ribeiro Júnior; Teldo Anderson da Silva Pereira; Alexandre Cavalheiro Dias. Unveiling the Stable Semiconducting 1T′-HfCl2 Monolayer: A New 2D Material. 2025. Disponível em: <https://pubs.acs.org/doi/abs/10.1021/acsomega.4c10560>.
  14. APARICIO-HUACARPUMA, Bill D; Enésio Marinho; William F Giozza; Alysson MA Silva; C Kenfack-Sadem; Alexandre C Dias; Luiz A Ribeiro. 2D Janus SnSeS monolayers for solar energy conversion: insights from DFT and excitonic analysis. 2025. Disponível em: <https://pubs.rsc.org/en/content/articlehtml/2025/nr/d5nr01745a>.
  15. LARANJEIRA, José AS; Nicolas F Martins; Kleuton Antunes Lopes Lima; Luis A Cabral; Luiz A Ribeiro Júnior; Douglas S Galvão; Julio R Sambrano. TPHE-Graphene: A First-Principles Study of a New 2D Carbon Allotrope for Hydrogen Storage. 2025. Disponível em: <https://pubs.acs.org/doi/abs/10.1021/acsomega.5c04622>.
  16. LARANJEIRA, Jose AS; Kleuton A Lima; Nicolas F Martins; Luiz A Ribeiro Junior; Douglas S Galvão; Julio R Sambrano. A Novel Graphyne-Like Carbon Allotrope: 2D Dewar-Anthracyne. 2025. Disponível em: <https://link.springer.com/article/10.1007/s10904-025-03947-6>.
  17. SÓ, Yuri Alves de Oliveira; Caio Vinícius Sousa Costa; Luana Cristina Camargo; Letícia Germino Veras; Luiz Antônio Ribeiro Júnior; Márcia Renata Mortari; Ricardo Gargano. Evaluation of the Ability of Wasp Venom Bioinspired Peptides (Fraternine‐10 and Octovespin) in the Disaggregation and Anti‐Aggregation of Amyloid‐β Fibrils. 2025. Disponível em: <https://onlinelibrary.wiley.com/doi/abs/10.1002/prot.26806>.
  18. SILVA, Edvan Gomes da; Fernando Rocha Moreira; Marcus Aurélio Carvalho Georg; Rildo Ribeiro dos Santos; Luiz Antônio Ribeiro Júnior; Rafael Rabelo Nunes. Binary Decision Support Using AHP: A Model for Alternative Analysis. 2025. Disponível em: <https://www.mdpi.com/1999-4893/18/6/320>.
  19. GOMES, Djardiel S; Isaac M Felix; Willian F Radel; Alexandre C Dias; Luiz A Ribeiro Junior; Marcelo L Pereira Junior. Computational Characterization of the Recently Synthesized Pristine and Porous 12-Atom-Wide Armchair Graphene Nanoribbon. 2025. Disponível em: <https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.5c01319>.
  20. ALVES, Rodrigo AF; Kleuton A L. Lima; Daniel A da Silva; Fábio LL Mendonça; Luiz A Ribeiro Junior; Marcelo L Pereira Junior. Computational Design of 2D Nanoporous Graphene via Carbon-Bridged Lateral Heterojunctions in Armchair Graphene Nanoribbons. 2025. Disponível em: <https://pubs.acs.org/doi/abs/10.1021/acsomega.4c07524>.
  21. LIMA, Kleuton AL; José AS Laranjeira; Nicolas F Martins; Julio R Sambrano; Alexandre C Dias; Douglas S Galvão; Luiz A Ribeiro Junior. Athos-Graphene: Computational discovery of an art-inspired 2D carbon anode for lithium-ion batteries. 2025. Disponível em: <https://www.sciencedirect.com/science/article/pii/S2352152X25025812>.
  22. MARTINS, Nicolas F; José AS Laranjeira; Bill D Aparicio-Huacarpuma; Luiz A Ribeiro Junior; Julio R Sambrano. Computational Characterization of the Novel Ta2Se2C Transition Metal Carbo-Chalcogenide as Anode Material for Li and Na-Ion Batteries. 2025. Disponível em: <https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5c05097>.
  23. LARANJEIRA, José AS; KAL Lima; Nicolas F Martins; Luis A Cabral; LA Ribeiro Junior; Julio R Sambrano. Propylenidene: A novel metallic carbon monolayer with unconventional ring topology. 2025. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0038109825002960>.
  24. HUAYHUA, Carlos A Vilca; Bill D Aparicio Huacarpuma; LA Ribeiro Junior; JA Guerra; FFH Aragón; JAH Coaquira. Tuning the structural, electrical, and optical properties of ITO thin films via thickness control and vacuum annealing. 2025. Disponível em: <https://www.sciencedirect.com/science/article/pii/S2352492825021178>.
  25. MOUNBOU, Soulemanou; Serge I Fewo; Luiz Antonio Ribeiro Junior; Christian Sadem Kenfack. Polaron-induced modifications in the linear and nonlinear optical properties of graphene under electric and magnetic fields. 2025. Disponível em: <https://pubs.acs.org/doi/abs/10.1021/acsomega.5c03202>.
  26. OLIVEIRA, Rafael Gaspar Bessa de; Jones Yudi; Edson Paulo da Silva; Guillermo Alvarez Bestard; Luiz Antonio Ribeiro Junior; Alysson Martins Almeida Silva. Predicting Porosity in Freeze Casting with Explainable Machine Learning. 2025. Disponível em: <https://pubs.acs.org/doi/abs/10.1021/acsomega.5c04133>.
  27. ALVES, RENATO SOLIMAR; JADY PAMELLA BARBACENA DA SILVA; Luiz Antonio Ribeiro Junior; RAFAEL RABELO NUNES. Enhancing Cybersecurity in the Judiciary: Integrating Additional Controls into the CIS Framework. 2025. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0167404825002731>.
  28. LIMA, KAL; RAF Alves; EA Moujaes; AC Dias; DS Galvõo; ML Pereira; Luiz A Ribeiro. Physicochemical characterization of a new porous 2D semiconductor carbon allotrope, C 16: an investigation via density functional theory and machine learning-based molecular dynamics. 2025. Disponível em: <https://pubs.rsc.org/en/content/articlehtml/2025/nr/d5nr01282a>.
  29. CASSIANO, TSA; ML Pereira Junior; PH de Oliveira Neto; LA Ribeiro Junior. Determining charge transport regimes in organic molecular crystals: a machine learning framework. 2025. Disponível em: <https://pubs.rsc.org/en/content/articlehtml/2025/cp/d4cp04185b>.

2024

  1. SANTOS, EAJ; KAL Lima; LA Ribeiro Junior. Proposing TODD-graphene as a novel porous 2D carbon allotrope designed for superior lithium-ion battery efficiency. 2024. Disponível em: <https://www.nature.com/articles/s41598-024-56312-x>.

  2. DIAS, Alexandre Cavalheiro; Carlos Derli Almeida Cornélio; Maurício Jeomar Piotrowski; Luiz Antônio Ribeiro Júnior; Carlos Maciel de Oliveira Bastos; Celso Ricardo Caldeira Rêgo; Diego Guedes-Sobrinho. Can 2D carbon allotropes be used as photovoltaic absorbers in solar harvesting devices?. 2024. Disponível em: <https://pubs.acs.org/doi/abs/10.1021/acsaem.4c01544>.

  3. SANTOS, EAJ; KAL Lima; FLL Mendonça; DA da Silva; WF Giozza; LA Ribeiro Junior. PHOTH-graphene: A new 2D carbon allotrope with low barriers for Li-ion mobility. 2024. Disponível em: <https://www.nature.com/articles/s41598-024-59858-y>.

  4. LIMA, KA Lopes; LA Ribeiro Junior. Unveiling the CO2 adsorption capabilities of biphenylene network monolayers through DFT calculations. 2024. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0927025623006675>.

  5. FELIX, Isaac M; Raphael M Tromer; Leonardo D Machado; Douglas S Galvão; Luiz A Ribeiro; Marcelo L Pereira. Irida-graphene phonon thermal transport via non-equilibrium molecular dynamics simulations. 2024. Disponível em: <https://pubs.rsc.org/en/content/articlehtml/2024/nr/d4nr02669a>.

  6. ALVES, Rodrigo AF; William F Giozza; Luiz A Ribeiro Jr; Marcelo L Pereira Jr. Exploring the thermal and mechanical properties of PAI-Graphene monolayers and nanotubes: Insights from molecular dynamics simulations. 2024. Disponível em: <https://www.sciencedirect.com/science/article/pii/S2352492824015721>.

  7. LIMA, KAL; Fábio Ferreira Monteiro; EJA Santos; RAF Alves; William Ferreira Giozza; LA Ribeiro Junior. Dodecanophene: A novel 2D carbon allotrope with untunable metallic behavior under stress. 2024. Disponível em: <https://www.sciencedirect.com/science/article/pii/S2352492824014363>.

  8. LIMA, KA Lopes; FL Lopes Mendonça; William Ferreira Giozza; Rafael Timóteo de Sousa Júnior; LA Ribeiro Junior. Insights into the DHQ-BN: mechanical, electronic, and optical properties. 2024. Disponível em: <https://www.nature.com/articles/s41598-024-52347-2>.

  9. CASSIANO, Tiago SA; ML Pereira; GM e Silva; Pedro Henrique de Oliveira Neto; LA Ribeiro. Large polarons in two-dimensional fullerene networks: the crucial role of anisotropy in charge transport. 2024. Disponível em: <https://pubs.rsc.org/en/content/articlehtml/2023/nr/d3nr04920e>.

  10. TROMER, Raphael M; LA Ribeiro Júnior; Douglas S Galvão; Alexandre C Dias; Elie A Moujaes. On the mechanical, thermoelectric, and excitonic properties of Tetragraphene monolayer. 2024. Disponível em: <https://www.sciencedirect.com/science/article/pii/S2352492824012911>.

  11. LIMA, KAL; Luiz A Ribeiro Junior. Unveiling a novel silicene-like material: A DFT study on pentahexoctite-silicon and its optoelectronic characteristics. 2024. Disponível em: <https://www.sciencedirect.com/science/article/pii/S2352214324000194>.

  12. MATIAS, EG de Carvalho; Katyanna S Bezerra; AH Lima Costa; WS Clemente Junior; Jonas IN Oliveira; LA Ribeiro Junior; Douglas S Galvão; Umberto L Fulco. Quantum biochemical analysis of the TtgR regulator and effectors. 2024. Disponível em: <https://www.nature.com/articles/s41598-024-58441-9>.

  13. SÓ, Yuri Alves de Oliveira; Katyanna Sales Bezerra; Ricardo Gargano; Fabio LL Mendonça; Janeusa Trindade Souto; Umberto L Fulco; Marcelo Lopes Pereira Junior; Luiz Antônio Ribeiro Junior. In Silico Comparative Analysis of Ivermectin and Nirmatrelvir Inhibitors Interacting with the SARS-CoV-2 Main Protease. 2024. Disponível em: <https://www.mdpi.com/2218-273X/14/7/755>.

  14. KANEGAE, Guilherme B; Marcelo L Pereira Junior; Douglas S Galvão; Luiz A Ribeiro Junior; Alexandre F Fonseca. Enhanced Elastocaloric Effects in γ-Graphyne. 2024. Disponível em: <https://pubs.acs.org/doi/abs/10.1021/acsami.4c03302>.

  15. TROMER, Raphael M; Marcelo L Pereira Júnior; Luiz A Ribeiro Júnior; Douglas S Galvão. Structural and electronic properties of amorphous silicon and germanium monolayers and nanotubes: A DFT investigation. 2024. Disponível em: <https://www.sciencedirect.com/science/article/pii/S000926142400589X>.

  16. LIMA, KAL; DA da Silva; FLL Mendonça; R Gargano; LA Ribeiro Junior. Computational insights into popsilicene as a new planar silicon allotrope composed of 5–8–5 rings. 2024. Disponível em: <https://www.nature.com/articles/s41598-024-69788-4>.

  17. LIMA, KAL; FF Monteiro; EJA Santos; WF Giozza; R Gargano; LA Ribeiro Junior. A DFT study on the mechanical, optical, and electronic properties of (Ga, Al) N counterparts of T-Graphene. 2024. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0009261424001726>.

  18. ARMANDO, Hudson Rodrigues; Wiliam Ferreira Giozza; Luiz Antonio Ribeiro Junior; Marcelo Lopes Pereira Junior. On the mechanical properties and fracture patterns of biphenylene-based nanotubes: a reactive molecular dynamics study. 2024. Disponível em: <https://www.mdpi.com/2311-5629/10/2/42>.

  19. CASSIANO, Tiago de Sousa Araújo; Luiz Antonio Ribeiro Junior; Geraldo Magela e Silva; Pedro Henrique de Oliveira Neto. Strain-Tuneable Bipolaron Stability on Ultranarrow Bilayer Graphene Nanoribbon. 2024. Disponível em: <https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.3c07052>.

  20. SANTOS, TA; RB Marques; AM Silva; EPS Martins; LA Ribeiro Júnior; ML Pereira Júnior; A Macedo-Filho. Exploring wide gap semiconductor characteristics in -pinene crystals: insights from density functional theory. 2024. Disponível em: <https://link.springer.com/article/10.1007/s00894-024-06205-7>.

  21. LIMA, Kleuton Antunes Lopes; EJA Santos; FLL Mendonça; Daniel Alves da Silva; William Ferreira Giozza; LA Ribeiro Junior. Electronic and structural insights into boron nitride counterparts of Net-(Y, W). 2024. Disponível em: <https://www.sciencedirect.com/science/article/pii/S2352214324000650>.

  22. YADO, Só; CVS Costa; LC Camargo; LG Veras; LAR Júnior; MR Mortari; AR Gargano. Evaluation of the Ability of Wasp Venom Bioinspired Peptides (Fraternine-10 and Octovespin) in the Disaggregation and Anti-aggregation of Amyloid-β and α-Synuclein Fibrils. 2024. Disponível em: <https://europepmc.org/article/ppr/ppr848965>.

2023

  1. JÚNIOR, M. P., da Cunha, W. F., Giozza, W. F., de Sousa Junior, R. T., & Junior, L. R. Irida-graphene: A new 2d carbon allotrope. FlatChem. 2023. Disponível em: <https://doi.org/10.1016/j.flatc.2023.100469>.

  2. TROMER, R. M., Felix, I. M., Pereira, L. F. C., da Luz, M. G. E., Junior, L. R., & Galvao, D. S. Lattice thermal conductivity of 2D nanomaterials: a simple semi-empirical approach. Physical Chemistry Chemical Physics. 2023. Disponível em: <https://doi.org/10.1039/D3CP02896H>.

  3. TROMER, R. M., Júnior, M. P., Junior, L. R., & Galvao, D. S. 2D Hemiporphyrazine: A new nanoporous material. Physica E: Low-dimensional Systems and Nanostructures. 2023. Disponível em: <https://doi.org/10.1016/j.physe.2023.115705>.

  4. CASSIANO, T. D. S. A., Júnior, L. A. R., Silva, G. M. E., & Neto, P. H. D. O. Regulating Polaron Transport Regime via Heterojunction Engineering in Cove‐Type Graphene Nanoribbons. Advanced Theory and Simulations, 2023. Disponível em: <https://doi.org/10.1002/adts.202200877>. 

  5. TROMER, R. M., Pereira Júnior, M. L., L. Lima, K. A., Fonseca, A. F., da Silva, L. R., Galvão, D. S., & Ribeiro Junior, L. A. Mechanical, electronic, and optical properties of 8-16-4 graphyne: A 2d carbon allotrope with dirac cones. The Journal of Physical Chemistry C. 2023. Disponível em: <https://doi.org/10.1021/acs.jpcc.3c01788>.
  6. PEREIRA, F. A. R., Macedo-Filho, A., Silva, A. M., Frazão, N. F., Sarmento, R. G., Lima, K. A. L., … & Freire, V. N. On the structural, electronic, and optical properties of L-histidine crystal: a DFT study. Journal of Molecular Modeling. 2023. Disponível em:<https://doi.org/10.1007/s00894-023-05580-x>.
  7. MONTEIRO, F. F., Giozza, W. F., Júnior, R. D. S., de Oliveira Neto, P. H., Júnior, L. R., & Júnior, M. P. On the mechanical, electronic, and optical properties of the boron nitride analog for the recently synthesized biphenylene network: a DFT study. Journal of Molecular Modeling. 2023. Disponível em:<https://doi.org/10.1007/s00894-023-05606-4>.
  8. RIBEIRO JUNIOR, L. A., Pereira Junior, M. L., & Fonseca, A. F. Elastocaloric effect in graphene kirigami. Nano letters. 2023. Disponível em: <https://doi.org/10.1021/acs.nanolett.3c02260>.
  9. BRANDÃO, W. H. S., De Sousa, J. M., Aguiar, A. L., Galvão, D. S., Ribeiro Jr, L. A., & Fonseca, A. F. First-principles and reactive molecular dynamics study of the elastic properties of pentahexoctite-based nanotubes. Mechanics of Materials. 2023. Disponível em: <https://doi.org/10.1016/j.mechmat.2023.104694>.
  10. SANTOS, E. J., Giozza, W. F., de Souza Júnior, R. T., Nepomuceno Cavalcante, N. J., Ribeiro Júnior, L. A., & Lopes Lima, K. A. On the CO 2 adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT study. Journal of Molecular Modeling. 2023. Disponível em: <https://doi.org/10.1007/s00894-023-05709-y>.
  11. JUNIOR, M. L. P., De Sousa, J. M., Brandão, W. H., Galvão, D. S., Fonseca, A. F., & Junior, L. A. R. Exploring the elastic properties and fracture patterns of Me-graphene monolayers and nanotubes through reactive molecular dynamics simulations. Chemical physics letters. 2023. Disponível em: <https://doi.org/10.1016/j.cplett.2023.140812>.
  12. LIMA, K. A. L., & Ribeiro Júnior, L. A. Formation and stability of nanoscrolls composed of graphene and hexagonal boron nitride nanoribbons: insights from molecular dynamics simulations. Journal of Molecular Modeling, 2023. Disponível em:<https://doi.org/10.1007/s00894-023-05702-5>.
  13. DE SOUSA, J. M., Brandão, W. H. D. S., Silva, W. L. A. P., Ribeiro Júnior, L. A., Galvão, D. S., & Pereira Júnior, M. L. Nanomechanical behavior of pentagraphyne-based single-layer and nanotubes through reactive classical molecular dynamics. 2023 . Disponível em: <https://doi.org/10.3390/c9040110>.
  14. DE OLIVEIRA SÓ, Y. A., de Abreu Silva, M., Kiametis, A. S., Sette, C. D. A. B., Pereira Junior, M. L., Ribeiro Júnior, L. A., & Gargano, R.  A Multi-target Study of Natural Compounds in Preventing Neurodegenerative Disease Progression: A Computational Modeling Study. Journal of Computational Biophysics and Chemistry. 2023. Disponível em: <https://doi.org/10.1142/S2737416523500436>.
  15. LIMA, K. L., & Junior, L. R. A dft study on the mechanical, electronic, thermodynamic, and optical properties of gan and aln counterparts of biphenylene network. Materials Today Communications. 2023. Disponível em:<https://doi.org/10.1016/j.mtcomm.2023.107183>.
  16. MONTEIRO, F. F., Lima, K. A. L., & Junior, L. A. R. Predicting Ψ-bn: Computational insights into its mechanical, electronic, and optical characteristics. Computational Condensed Matter. 2023. Disponível em: <https://doi.org/10.1016/j.cocom.2023.e00853>.
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