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Everything the group has published since 2019 — DFT, molecular dynamics and machine-learning studies of nanomaterials and biomaterials. Newest first.

98Peer-reviewed articles

// Highlights

Elastocaloric Effect in Graphene Kirigami

Luiz A. Ribeiro Junior, Marcelo L. Pereira Junior, and Alexandre F. Fonseca.

 

Nano Letters · 2023

DOI

Elastocaloric Effect in Graphene Kirigami

M.L. Pereira Júnior, W.F. da Cunha, W.F. Giozza, R.T. de Sousa Junior, L.A. Ribeiro Junior.

 

FlatChem · 2023

DOI

Intrinsic properties of bipolarons in armchair graphene nanoribbons

Gesiel G. Silva, Wiliam F. da Cunha, Marcelo L. Pereira Júnior, Luiz F. Roncaratti, Luiz A. Ribeiro Júnior

Chemical Physics Letters · 2021

DOI

// All publications

2026 2025 2024 2023
202622 articles
  1. Excitonic and photovoltaic properties of Janus Sc2C and Y2C MXenes from first-principles calculations Aparicio-Huacarpuma, B. D., Bastos, C. M., Huayhua, C. V., Silva, A. M., Michels, L., Dias, A. C., & Junior, L. A. R.
    Computational Condensed Matter 2026 DOI ↗
  2. First-principles and machine learning investigation of the structural and optoelectronic properties of dodecaphenylyne: a novel carbon allotrope Lima, K. A., Laranjeira, J. A., Martins, N. F., Sambrano, J. R., Dias, A. C., Junior, L. A. R., & Galvão, D. S.
    Nanoscale 2026 DOI ↗
  3. Electronic structure and light-harvesting efficiency of Janus XSO (X= Sn, Ge) monolayers 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.
    Physica E: Low-dimensional Systems and Nanostructures 2026 DOI ↗
  4. 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 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.
    Microporous and Mesoporous Materials 2026 DOI ↗
  5. Novel pentagonal ternary monolayers: Design, stability, and high-efficiency solar energy conversion Aparicio-Huacarpuma, B. D., Elaggoune, W., Laranjeira, J. A., Nze, G. D. A., Dias, A. C., Silva, A. M., … & Junior, L. A. R.
    Computational Condensed Matter 2026 DOI ↗
  6. Kagome topology in two-dimensional noble-metal monolayers 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.
    Chemical Physics Letters 2026 DOI ↗
  7. A concise review of recently synthesized 2d carbon allotropes: Amorphous carbon, graphynes, biphenylene and fullerene networks Paupitz, R., Fonseca, A. F., Bessa, M., Fabris, G. S., da Cunha, W. F., Machado, L. D., … & Galvão, D. S.
    Carbon 2026 DOI ↗
  8. Structural effects on mechanical and optoelectronic properties of S-doped graphyne Aparicio-Huacarpuma, B. D., Villegas, C. E., Meira, G. M., Bastos, C. M., Seridonio, A. C., Dias, A. C., … & Marinho Jr, E.
    Physical Review B 2026 DOI ↗
  9. Dimensionality-Driven Electronic and Excitonic Properties of Long-Range Ordered Porous Carbon (LOPC): A First-Principles Study Campos, M. D. A., Rodrigues, H., Besse, R., Bastos, C. M. D. O., Dias, A. C., Silva, A. M., & Ribeiro Junior, L. A.
    Computational Condensed Matter 2026 DOI ↗
  10. Describing Critical Barriers in Commercial Deployment of CO2 Capture and Utilization Technologies Devadiga, M. M., Sarangi, S., Bhat, A. S., Osial, M., Joseph, K., Olusegun, S., … & Tiwari, S. K.
    Energy & Environmental Science 2026 DOI ↗
  11. Graphydiene: A new mixed sp/sp2 2D carbon allotrope for optimal hydrogen storage Laranjeira, J. A., Lima, K. A., Junior, L. A. R., Galvão, D. S., Sambrano, J. R., & Chen, X.
    Computational Condensed Matter 2026 DOI ↗
  12. Structural stability and electronic properties of a novel three-dimensional carbon allotrope: 3D dodecaphenylyne Lima, K. A., Laranjeira, J. A. D. S., Huacarpuma, B. D., Martins, N. F., Sambrano, J. R., Galvão, D. S., & Junior, L. A. R.
    Diamond and Related Materials 2026 DOI ↗
  13. DFT Investigation of Two-Dimensional Borospherene for Sensing and Capture of Toxic Gases Martins, N. F., Laranjeira, J. A., Lima, K. A., Ribeiro, L. A., & Sambrano, J. R.
    ACS Applied Nano Materials 2026 DOI ↗
  14. Tunable mechanical and optoelectronic behavior of BC2N monolayers for solar devices Bastos, C. M. D. O., Bessa, M., Júnior, L. A. R., Tromer, R. M., Machado, L. D., Besse, R., … & Azevedo, S.
    Computational Condensed Matter 2026 DOI ↗
  15. Ultra-wide-bandgap 2D porous oxide monolayers Abdullahi, Y. Z., Laranjeira, J. A., Munio, A. A., & Junior, L. A. R.
    Computational and Theoretical Chemistry 2026 DOI ↗
  16. Vacancies and adatoms unlock reactivity in 2H-TiBr 2 monolayers Batista, A. L. D. O., Palheta, J. M. T., Santos, E. J., Bastos, C. M. O., Júnior, L. A. R., Guedes-Sobrinho, D., … & Dias, A. C.
    Physical Review Materials 2026 DOI ↗
  17. Sodium-decorated Ennea-Graphene: A novel 2D carbon allotrope for high-capacity hydrogen storage Huacarpuma, B. D. A., Laranjeira, J. A., Martins, N. F., Sambrano, J. R., de Mendonça, F. L. L., Dias, A. C., & Junior, L. A. R.
    Computational Condensed Matter 2026 DOI ↗
  18. Excitonic effects and optical properties of CrO2 monolayer in 2H phases Ferreira, J. P. B., Batista, A. L. D. O., Piotrowski, M. J., Rêgo, C. R. C., Guedes-Sobrinho, D., Campos, M. D. A., … & Bastos, C. M. O.
    Journal of Physics: Condensed Matter 2026 DOI ↗
  19. Quadrene: A novel quasi-2D carbon allotrope with high carrier mobility Lima, K. A., Laranjeira, J. A. D. S., Cavalcante, N. J., Martins, N. F., Sambrano, J. R., Galvão, D. S., & Junior, L. A. R.
    Computational Condensed Matter 2026 DOI ↗
  20. Stability Prediction of 2H–MoO2 Monolayer as a Platform for Photonic Devices: from Thermodynamics to the Excitonic Effects through First-Principles Calculations Costa, G. S., Alves do Nascimento Júnior, C., Santos, A. S., Piotrowski, M. J., Caldeira Rêgo, C. R., Guedes-Sobrinho, D., … & Dias, A. C.
    ACS Omega 2026 DOI ↗
  21. A novel graphyne-like carbon allotrope: 2D dewar-anthracyne Laranjeira, J. A., Lima, K. A., Martins, N. F., Ribeiro Junior, L. A., Galvão, D. S., & Sambrano, J. R.
    Journal of Inorganic and Organometallic Polymers and Materials 2026 DOI ↗
  22. Goldene monolayer as a highly effective catalyst for polysulfide anchoring and conversion Martins, N. F., dos Santos Laranjeira, J. A. A., Aparicio-Huacarpuma, B. D., Lima, K. A. L., Ribeiro Jr, L. A., & Sambrano, J. R.
    Journal of Materials Chemistry A 2026 DOI ↗
202538 articles
  1. TH-graphyne: a new porous bidimensional carbon allotrope Lima, Kleuton AL; Rodrigo AF Alves; Daniel A da Silva; Fábio LL Mendonça; Marcelo L Pereira; Luiz A Ribeiro
    Physical Chemistry Chemical Physics 2025 Link ↗
  2. A planar-sheet nongraphitic zero-bandgap sp2 carbon phase made by the low-temperature reaction of γ-graphyne 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
    PNAS 2025 Link ↗
  3. How does goldene stack? Pereira, Marcelo L; Emanuel JA Dos Santos; Luiz A Ribeiro; Douglas S Galvão
    Materials Horizons 2025 Link ↗
  4. Petal-Graphyne: A novel 2D carbon allotrope for high-performance Li and Na ion storage Lima, Kleuton AL; José AS Laranjeira; Nicolas F Martins; Alexandre C Dias; Julio R Sambrano; Douglas S Galvão; Luiz A Ribeiro Junior
    Journal of Energy Storage 2025 Link ↗
  5. Exploring the electronic and mechanical properties of the recently synthesized nitrogen-doped amorphous monolayer carbon Santos, Emanuel JA Dos; Marcelo L Pereira; Raphael M Tromer; Douglas S Galvão; Luiz A Ribeiro
    Nanoscale 2025 Link ↗
  6. 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
    ACS Applied Energy Materials 2025 Link ↗
  7. A planar-sheet nongraphitic zero-bandgap sp2 carbon phase made by the low-temperature reaction of?-graphyne 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
    — 2025 Link ↗
  8. HOP-graphene: A high-capacity anode for Li/Na-ion batteries unveiled by first-principles calculations Martins, Nicolas F; José AS Laranjeira; Kleuton AL Lima; Luis A Cabral; Luiz A Ribeiro Junior; Julio R Sambrano
    Applied Surface Science 2025 Link ↗
  9. Exploring Novel 2D Analogues of Goldene: Electronic, Mechanical, and Optical Properties of Silverene and Copperene Santos, Emanuel JA dos; Rodrigo AF Alves; Alexandre C Dias; Marcelo L Pereira Jr; Douglas S Galvão; Luiz A Ribeiro Jr.
    ACS Omega 2025 Link ↗
  10. Enhanced solar harvesting efficiency in nanostructured MXene monolayers based on scandium and yttrium Aparicio-Huacarpuma, Bill D; Marcelo L Pereira; Mauricio J Piotrowski; Celso RC Rêgo; Diego Guedes-Sobrinho; Luiz A Ribeiro; Alexandre C Dias
    Nanoscale 2025 Link ↗
  11. First-principles and machine learning insights into the design of DOTT-carbon and its lithium-ion storage capacity Lima, Kleuton AL; Ana VP Abreu; Alysson MA Silva; Luiz A Ribeiro
    Journal of Materials Chemistry A 2025 Link ↗
  12. Anthraphenylenes: Porous 2D carbon monolayers with biphenyl-anthracene frameworks Lima, KAL; José AS Laranjeira; Nicolas F Martins; Sérgio A Azevedo; Julio R Sambrano; LA Ribeiro Junior
    Physica B 2025 Link ↗
  13. Unveiling the Stable Semiconducting 1T′-HfCl2 Monolayer: A New 2D Material 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
    ACS Omega 2025 Link ↗
  14. 2D Janus SnSeS monolayers for solar energy conversion: insights from DFT and excitonic analysis Aparicio-Huacarpuma, Bill D; Enésio Marinho; William F Giozza; Alysson MA Silva; C Kenfack-Sadem; Alexandre C Dias; Luiz A Ribeiro
    Nanoscale 2025 Link ↗
  15. TPHE-Graphene: A First-Principles Study of a New 2D Carbon Allotrope for Hydrogen Storage Laranjeira, José AS; Nicolas F Martins; Kleuton Antunes Lopes Lima; Luis A Cabral; Luiz A Ribeiro Júnior; Douglas S Galvão; Julio R Sambrano
    ACS Omega 2025 Link ↗
  16. A Novel Graphyne-Like Carbon Allotrope: 2D Dewar-Anthracyne Laranjeira, Jose AS; Kleuton A Lima; Nicolas F Martins; Luiz A Ribeiro Junior; Douglas S Galvão; Julio R Sambrano
    J. Inorg. Organomet. Polym. Mater 2025 Link ↗
  17. Evaluation of the Ability of Wasp Venom Bioinspired Peptides (Fraternine‐10 and Octovespin) in the Disaggregation and Anti‐Aggregation of Amyloid‐β Fibrils Só, Yuri Alves de Oliveira; Caio Vinícius Sousa Costa; Luana Cristina Camargo; Letícia Germino Veras; Luiz Antônio Ribeiro Júnior; Márcia Renata Mortari; Ricardo Gargano
    Proteins 2025 Link ↗
  18. Binary Decision Support Using AHP: A Model for Alternative Analysis Silva, Edvan Gomes da; Fernando Rocha Moreira; Marcus Aurélio Carvalho Georg; Rildo Ribeiro dos Santos; Luiz Antônio Ribeiro Júnior; Rafael Rabelo Nunes
    Algorithms 2025 Link ↗
  19. Computational Characterization of the Recently Synthesized Pristine and Porous 12-Atom-Wide Armchair Graphene Nanoribbon Gomes, Djardiel S; Isaac M Felix; Willian F Radel; Alexandre C Dias; Luiz A Ribeiro Junior; Marcelo L Pereira Junior
    Nano Letters 2025 Link ↗
  20. Two-dimensional functionalized mm’ct2 (M= Sc; M’= Y; T= Br, Cl, F, H, I, O, OH, S, Se, Te) Mxene monolayers for photovoltaic applications Aparicio-Huacarpuma, B. D., Marinho Jr, E., Laranjeira, J. A., Giozza, W. F., Silva, A. M., C. Dias, A., & Ribeiro Jr, L. A.
    The Journal of Physical Chemistry C 2025 DOI ↗
  21. Computational Design of 2D Nanoporous Graphene via Carbon-Bridged Lateral Heterojunctions in Armchair Graphene Nanoribbons Alves, Rodrigo AF; Kleuton A L. Lima; Daniel A da Silva; Fábio LL Mendonça; Luiz A Ribeiro Junior; Marcelo L Pereira Junior
    ACS Omega 2025 Link ↗
  22. Athos-Graphene: Computational discovery of an art-inspired 2D carbon anode for lithium-ion batteries Lima, Kleuton AL; José AS Laranjeira; Nicolas F Martins; Julio R Sambrano; Alexandre C Dias; Douglas S Galvão; Luiz A Ribeiro Junior
    Journal of Energy Storage 2025 Link ↗
  23. Theoretical Prediction of 2D Y2CTI (T= Br, Cl, F, H) Janus MXene Monolayers for Photovoltaic Applications Aparicio-Huacarpuma, B. D., de Oliveira Bastos, C. M., Laranjeira, J. A., Mendonça, F. L., Silva, A. M. A., R. Sambrano, J., … & Ribeiro Junior, L. A.
    ACS Omega 2025 DOI ↗
  24. Computational Characterization of the Novel Ta2Se2C Transition Metal Carbo-Chalcogenide as Anode Material for Li and Na-Ion Batteries Martins, Nicolas F; José AS Laranjeira; Bill D Aparicio-Huacarpuma; Luiz A Ribeiro Junior; Julio R Sambrano
    The Journal of Physical Chemistry C 2025 Link ↗
  25. Propylenidene: A novel metallic carbon monolayer with unconventional ring topology Laranjeira, José AS; KAL Lima; Nicolas F Martins; Luis A Cabral; LA Ribeiro Junior; Julio R Sambrano
    Solid State Communications 2025 Link ↗
  26. Tuning the structural, electrical, and optical properties of ITO thin films via thickness control and vacuum annealing Huayhua, Carlos A Vilca; Bill D Aparicio Huacarpuma; LA Ribeiro Junior; JA Guerra; FFH Aragón; JAH Coaquira
    Materials Today Communications 2025 Link ↗
  27. Polaron-induced modifications in the linear and nonlinear optical properties of graphene under electric and magnetic fields Mounbou, Soulemanou; Serge I Fewo; Luiz Antonio Ribeiro Junior; Christian Sadem Kenfack
    ACS Omega 2025 Link ↗
  28. Predicting Porosity in Freeze Casting with Explainable Machine Learning Oliveira, Rafael Gaspar Bessa de; Jones Yudi; Edson Paulo da Silva; Guillermo Alvarez Bestard; Luiz Antonio Ribeiro Junior; Alysson Martins Almeida Silva
    ACS Omega 2025 Link ↗
  29. Enhancing Cybersecurity in the Judiciary: Integrating Additional Controls into the CIS Framework Alves, RENATO SOLIMAR; JADY PAMELLA BARBACENA DA SILVA; Luiz Antonio Ribeiro Junior; RAFAEL RABELO NUNES.
    Computers & Security 2025 Link ↗
  30. Physicochemical characterization of a new porous 2D semiconductor carbon allotrope, C 16: an investigation via density functional theory and machine learning-based molecular dynamics Lima, KAL; RAF Alves; EA Moujaes; AC Dias; DS Galvõo; ML Pereira; Luiz A Ribeiro
    Nanoscale 2025 Link ↗
  31. Determining charge transport regimes in organic molecular crystals: a machine learning framework Cassiano, TSA; ML Pereira Junior; PH de Oliveira Neto; LA Ribeiro Junior
    Physical Chemistry Chemical Physics 2025 Link ↗
  32. Optoelectronic and Excitonic Study of XI2 (X= Si, Ge, Sn, and Pb) Monolayers Envisaging Potential Technological Applications Aparicio-Huacarpuma, B. D., Laranjeira, J. A. D. S., Lopes Lima, K. A., Moujaes, E. A., Silva, A. M. A., Ricardo Sambrano, J., … & Ribeiro Júnior, L. A.
    ACS Omega 2025 DOI ↗
  33. Photovoltaic and gas sensing properties of the novel bimetallic janus NbScCO2 MXene Aparicio-Huacarpuma, B. D., Laranjeira, J. A., Martins, N. F., Gonzalo, F. M., Lima, K. A., Silva, A. M., … & Junior, L. A. R.
    Surfaces and Interfaces 2025 DOI ↗
  34. Two-dimensional T-C3N functionalized with sodium: A promising platform for solid-state hydrogen storage Laranjeira, J. A., Martins, N. F., Aparicio-Huacarpuma, B. D., Lima, K. A., Junior, L. A. R., & Sambrano, J. R.
    Physica B 2025 DOI ↗
  35. α-, β-, and γ-TODD-G: Novel 2D planar carbon allotropes Lima, K. A., Laranjeiras, J. A., Silva, A. M., Aparicio-Huacarpuma, B. D., Vasconcelos, F. M., Sambrano, J. R., … & Junior, L. A. R.
    Computational Condensed Matter 2025 DOI ↗
  36. Potassium decoration on graphenyldiene monolayer for advanced reversible hydrogen storage Laranjeira, J. A., Martins, N. F., Lima, K. A., Aparicio-Huacarpuma, B. D., Junior, L. A. R., Chen, X., … & Sambrano, J. R.
    Computational and Theoretical Chemistry 2025 DOI ↗
  37. Electronic, optical, and mechanical properties of novel hC10N3 and hC9N4 carbon nitride monolayers from first principles Laranjeira, J. A., Lima, K. A., Martins, N. F., Aparicio-Huacarpuma, B., Ribeiro Junior, L. A., & Sambrano, J. R.
    Journal of Molecular Modeling 2025 DOI ↗
  38. Toward High-Efficiency Solar Cells: Insights into AsNCa3 Antiperovskite as an Active Layer Irfan, M., Aparicio-Huacarpuma, B. D., de Oliveira Bastos, C. M., C. Rêgo, C. R., Guedes-Sobrinho, D., Besse, R., … & Ribeiro Jr, L. A.
    The Journal of Physical Chemistry C 2025 DOI ↗
202422 articles
  1. Proposing TODD-graphene as a novel porous 2D carbon allotrope designed for superior lithium-ion battery efficiency Santos, EAJ; KAL Lima; LA Ribeiro Junior
    Scientific Reports 2024 Link ↗
  2. Can 2D carbon allotropes be used as photovoltaic absorbers in solar harvesting devices? 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
    ACS Applied Energy Materials 2024 Link ↗
  3. PHOTH-graphene: A new 2D carbon allotrope with low barriers for Li-ion mobility Santos, EAJ; KAL Lima; FLL Mendonça; DA da Silva; WF Giozza; LA Ribeiro Junior
    Scientific Reports 2024 Link ↗
  4. Unveiling the CO2 adsorption capabilities of biphenylene network monolayers through DFT calculations Lima, KA Lopes; LA Ribeiro Junior
    Computational Materials Science 2024 Link ↗
  5. Irida-graphene phonon thermal transport via non-equilibrium molecular dynamics simulations Felix, Isaac M; Raphael M Tromer; Leonardo D Machado; Douglas S Galvão; Luiz A Ribeiro; Marcelo L Pereira
    Nanoscale 2024 Link ↗
  6. Exploring the thermal and mechanical properties of PAI-Graphene monolayers and nanotubes: Insights from molecular dynamics simulations Alves, Rodrigo AF; William F Giozza; Luiz A Ribeiro Jr; Marcelo L Pereira Jr.
    Materials Today Communications 2024 Link ↗
  7. Dodecanophene: A novel 2D carbon allotrope with untunable metallic behavior under stress Lima, KAL; Fábio Ferreira Monteiro; EJA Santos; RAF Alves; William Ferreira Giozza; LA Ribeiro Junior
    Materials Today Communications 2024 Link ↗
  8. Insights into the DHQ-BN: mechanical, electronic, and optical properties Lima, KA Lopes; FL Lopes Mendonça; William Ferreira Giozza; Rafael Timóteo de Sousa Júnior; LA Ribeiro Junior
    Scientific Reports 2024 Link ↗
  9. Large polarons in two-dimensional fullerene networks: the crucial role of anisotropy in charge transport Cassiano, Tiago SA; ML Pereira; GM e Silva; Pedro Henrique de Oliveira Neto; LA Ribeiro
    Nanoscale 2024 Link ↗
  10. On the mechanical, thermoelectric, and excitonic properties of Tetragraphene monolayer Tromer, Raphael M; LA Ribeiro Júnior; Douglas S Galvão; Alexandre C Dias; Elie A Moujaes
    Materials Today Communications 2024 Link ↗
  11. Unveiling a novel silicene-like material: A DFT study on pentahexoctite-silicon and its optoelectronic characteristics Lima, KAL; Luiz A Ribeiro Junior
    Materials Today Chemistry 2024 Link ↗
  12. Quantum biochemical analysis of the TtgR regulator and effectors 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
    Scientific Reports 2024 Link ↗
  13. In Silico Comparative Analysis of Ivermectin and Nirmatrelvir Inhibitors Interacting with the SARS-CoV-2 Main Protease 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
    Biomolecules 2024 Link ↗
  14. Enhanced Elastocaloric Effects in γ-Graphyne Kanegae, Guilherme B; Marcelo L Pereira Junior; Douglas S Galvão; Luiz A Ribeiro Junior; Alexandre F Fonseca
    ACS Applied Materials & Interfaces 2024 Link ↗
  15. Structural and electronic properties of amorphous silicon and germanium monolayers and nanotubes: A DFT investigation Tromer, Raphael M; Marcelo L Pereira Júnior; Luiz A Ribeiro Júnior; Douglas S Galvão
    Chemical Physics Letters 2024 Link ↗
  16. Computational insights into popsilicene as a new planar silicon allotrope composed of 5–8–5 rings Lima, KAL; DA da Silva; FLL Mendonça; R Gargano; LA Ribeiro Junior
    Scientific Reports 2024 Link ↗
  17. A DFT study on the mechanical, optical, and electronic properties of (Ga, Al) N counterparts of T-Graphene Lima, KAL; FF Monteiro; EJA Santos; WF Giozza; R Gargano; LA Ribeiro Junior
    Chemical Physics Letters 2024 Link ↗
  18. On the mechanical properties and fracture patterns of biphenylene-based nanotubes: a reactive molecular dynamics study Armando, Hudson Rodrigues; Wiliam Ferreira Giozza; Luiz Antonio Ribeiro Junior; Marcelo Lopes Pereira Junior
    C — Journal of Carbon Research 2024 Link ↗
  19. Strain-Tuneable Bipolaron Stability on Ultranarrow Bilayer Graphene Nanoribbon Cassiano, Tiago de Sousa Araújo; Luiz Antonio Ribeiro Junior; Geraldo Magela e Silva; Pedro Henrique de Oliveira Neto
    The Journal of Physical Chemistry C 2024 Link ↗
  20. Exploring wide gap semiconductor characteristics in -pinene crystals: insights from density functional theory Santos, TA; RB Marques; AM Silva; EPS Martins; LA Ribeiro Júnior; ML Pereira Júnior; A Macedo-Filho
    Journal of Molecular Modeling 2024 Link ↗
  21. Electronic and structural insights into boron nitride counterparts of Net-(Y, W) Lima, Kleuton Antunes Lopes; EJA Santos; FLL Mendonça; Daniel Alves da Silva; William Ferreira Giozza; LA Ribeiro Junior
    Materials Today Chemistry 2024 Link ↗
  22. 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 Yado, Só; CVS Costa; LC Camargo; LG Veras; LAR Júnior; MR Mortari; AR Gargano
    — 2024 Link ↗
202316 articles
  1. Irida-graphene: A new 2d carbon allotrope Júnior, M. P., da Cunha, W. F., Giozza, W. F., de Sousa Junior, R. T., & Junior, L. R.
    FlatChem 2023 DOI ↗
  2. Lattice thermal conductivity of 2D nanomaterials: a simple semi-empirical approach Tromer, R. M., Felix, I. M., Pereira, L. F. C., da Luz, M. G. E., Junior, L. R., & Galvao, D. S.
    Physical Chemistry Chemical Physics 2023 DOI ↗
  3. 2D Hemiporphyrazine: A new nanoporous material Tromer, R. M., Júnior, M. P., Junior, L. R., & Galvao, D. S.
    Physica E: Low-dimensional Systems and Nanostructures 2023 DOI ↗
  4. Regulating Polaron Transport Regime via Heterojunction Engineering in Cove‐Type Graphene Nanoribbons Cassiano, T. D. S. A., Júnior, L. A. R., Silva, G. M. E., & Neto, P. H. D. O.
    Advanced Theory and Simulations 2023 DOI ↗
  5. Mechanical, electronic, and optical properties of 8-16-4 graphyne: A 2d carbon allotrope with dirac cones 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.
    The Journal of Physical Chemistry C 2023 DOI ↗
  6. On the structural, electronic, and optical properties of L-histidine crystal: a DFT study Pereira, F. A. R., Macedo-Filho, A., Silva, A. M., Frazão, N. F., Sarmento, R. G., Lima, K. A. L., … & Freire, V. N.
    Journal of Molecular Modeling 2023 DOI ↗
  7. On the mechanical, electronic, and optical properties of the boron nitride analog for the recently synthesized biphenylene network: a DFT study Monteiro, F. F., Giozza, W. F., Júnior, R. D. S., de Oliveira Neto, P. H., Júnior, L. R., & Júnior, M. P.
    Journal of Molecular Modeling 2023 DOI ↗
  8. Elastocaloric effect in graphene kirigami RIBEIRO JUNIOR, L. A., Pereira Junior, M. L., & Fonseca, A. F.
    Nano letters 2023 DOI ↗
  9. First-principles and reactive molecular dynamics study of the elastic properties of pentahexoctite-based nanotubes Brandão, W. H. S., De Sousa, J. M., Aguiar, A. L., Galvão, D. S., Ribeiro Jr, L. A., & Fonseca, A. F.
    Mechanics of Materials 2023 DOI ↗
  10. On the CO 2 adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT study Santos, E. J., Giozza, W. F., de Souza Júnior, R. T., Nepomuceno Cavalcante, N. J., Ribeiro Júnior, L. A., & Lopes Lima, K. A.
    Journal of Molecular Modeling 2023 DOI ↗
  11. Exploring the elastic properties and fracture patterns of Me-graphene monolayers and nanotubes through reactive molecular dynamics simulations Junior, M. L. P., De Sousa, J. M., Brandão, W. H., Galvão, D. S., Fonseca, A. F., & Junior, L. A. R.
    Chemical physics letters 2023 DOI ↗
  12. Formation and stability of nanoscrolls composed of graphene and hexagonal boron nitride nanoribbons: insights from molecular dynamics simulations Lima, K. A. L., & Ribeiro Júnior, L. A.
    Journal of Molecular Modeling 2023 DOI ↗
  13. Nanomechanical behavior of pentagraphyne-based single-layer and nanotubes through reactive classical molecular dynamics 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.
    C — Journal of Carbon Research 2023 DOI ↗
  14. A Multi-target Study of Natural Compounds in Preventing Neurodegenerative Disease Progression: A Computational Modeling Study 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.
    Journal of Computational Biophysics and Chemistry 2023 DOI ↗
  15. A dft study on the mechanical, electronic, thermodynamic, and optical properties of gan and aln counterparts of biphenylene network Lima, K. L., & Junior, L. R.
    Materials Today Communications 2023 DOI ↗
  16. Predicting Ψ-bn: Computational insights into its mechanical, electronic, and optical characteristics Monteiro, F. F., Lima, K. A. L., & Junior, L. A. R.
    Computational Condensed Matter 2023 DOI ↗

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