22. M. G. Quiles, P. A. L. Ribeiro, G. A. Pinheiro, R. C. Prati, J. L. F. Da Silva, Enhancing low-cost molecular property prediction with contrastive learning on SMILES representations, In Proceedings of the Computational Science and Its Applications – ICCSA 2024. Lecture Notes in Computer Science, vol 14823. Springer (2024).
21. A. M. Sampaio, S. Bi, M. Salanne, L. J. A. Siqueira, Molecular dynamics simulations of ionic liquids confined into MXenes, Energy Storage Materials 70, 103502 (2024).
20. I. A. Silva, E. E. Fileti, and L. J. A. Siqueira, Atomistic insights into the superior performance of C60-decorated graphene supercapacitors, Journal of Molecular Liquids 404, 124855 (2024).
19. R. G. Pereira, A. M. Sampaio, I. A. Silva, and L. J. A. Siqueira, Enhancing power and energy densities of supercapacitors with slit porous carbon electrodes by playing with pore width and ion shapes, Electrochimica Acta 492, 144381 (2024).
18. J. E. González, J. G. Danelon, J. L. F. Da Silva, and M. P. Lima, Elucidating black α-CsPbI3 perovskite stabilization via PPD bication-conjugated molecule surface passivation: ab initio simulations, ACS Applied Materials Interfaces 16, 39251–39265 (2024).
17. T. Saelee, P. Sitthijun, C. Ngamlaor, N. Kerdprasit, M. Rittiruam, P. Khajondetchairit, J. L. F. Da Silva, N. Buasuk, P. Praserthdam, and S. Praserthdam, Experimental and first-principles investigation on how support morphology determines the performance of the Ziegler-Natta catalyst during ethylene polymerization, Scientific Reports 14, 17835 (2024).
16. P. I. R. Moraes, C. S. T. Peraça, and J. L. F. Da Silva, Single-atom catalysts on ceria substrates: Exploring cluster and surface effects on methane activation, Molecular Catalysis 564, 114318 (2024).
15. C. S. T. Peraça, A. F. B. Bittencout, R. C. Bezerra, and J. L. F. Da Silva, Atomistic insights from DFT calculations into the catalytic properties on ceria-lanthanum clusters for methane activation, Journal of Chemical Physics 160, 244108 (2024).
14. M. B. P. Querne, A. C. Dias, A. Janotti, J. L. F. Da Silva, and M. L. Lima, Tuning excitonic properties of monochalcogenides via design of Janus structures, Journal of Physical Chemistry C 128, 12164–12177 (2024).
13. T. M. Souza, L. B. Pena, J. L. F. Da Silva, and B. R. L. Galvão, Data-driven stabilization of NimPdn˘m nanoalloys: a study using density functional theory and data mining approaches, Physical Chemistry Chemical Physics 26, 15877–15890 (2024).
12. G. K. Inui, R. Besse, J. E. González, and J. L. F. Da Silva, Atomic-scale insights in the interplay of chemical composition and chirality in two-dimensional chiral perovskites, Physical Chemistry Chemical Physics 26, 16719–16731 (2024).
11. M. N. Santos, T. C. Lourenço, M. Mocelim, and J. L. F. Da Silva, Theoretical study of the structural and energetic properties of Ce1 – xZrxO2 nanoparticles via molecular dynamics simulations, Physical Chemistry Chemical Physics 26, 17838–17853 (2024).
10. I. Ornelas-Cruz, R. M. dos Santos, J. E. González, M. P. Lima, and J. L. F. Da Silva, Cubic-to-hexagonal structural phase transition in metal halide compounds: a DFT study, Journal of Materials Chemistry A 12, 12564–12580 (2024).
9. M. Mocelim, M. N. Santos, A. F. B. Bittencourt, T. C. Lourenço, and J. L. F. Da Silva, Theoretical investigation of (La4O6)n, (La2Ce2O7)n, and (Ce4O8)n nanoclusters (n = 10, 18): temperature effects and O-vacancy formation, Journal of Chemical Physics 160, 184305 (2024).
8. B. P. Sousa, T. C. Lourenço, C. G. Anchieta, T. C. M. Nepel, R. M. Filho, J. L. F. Da Silva, and G. Doubek, Direct evidence of reversible changes in electrolyte and its interplay with LiO2 intermediate in Li – O2 batteries, Small, 20, 2306895 (2024).
7. J. G. Danelon, R. M. Santos, A. C. Dias, J. L. F. Da Silva, and M. P. Lima, Contrasting the stability, octahedral distortions, and optoelectronic properties of 3D MABX3 and 2D (BA)2(MA)B2X7 (B = Ge, Sn, Pb; X = Cl, Br, I) perovskites, Physical Chemistry Chemical Physics 26, 8469–8487 (2024).
6. R. C. Prati, B. S. M. Rogrigues, I. Aragão, T. A. Soares, M. G. Quiles, J. L. F. Da Silva, The impact of interdisciplinary, gender and geographic distributions on the citation patterns of the Journal of Chemical Information and Modeling , Journal of Chemical Information and Modeling 64, 1107–1111 (2024).
5. M. Muhr, J. Stephan, L. Staiger, K. Hemmer, M. Schütz, P. Heiß, C. Jandl, M. Cokoja, T. Kratky, S. Günther, D. Huber, S. Kahlal, J.-Y. Saillard, O. Cador, A. C. H. Da Silva, J. L. F. Da Silva, J. Mink, C. Gemel, and R. A. Fischer, Assignment of individual structures from intermetalloid nickel gallium cluster ensembles , Communications Chemistry 7, 29 (2024).
4. J. Fiates, A. F. B. Bittencourt, T. C. Lourenço, L. G. Dias, and J. L. F. Da Silva, On the Na+ transport and electrochemical stability window in NaTFSI:NMA deep eutectic solvent, Journal of Molecular Liquids 395, 123930 (2024).
3. J. E. González, R. Besse, M. P. Lima, J. L. F. Da Silva, Decoding van der Waals impact on chirality transfer in perovskite structures: density functional theory insights, Journal of Chemical Information and Modeling 64, 1306–1318 (2024).
2. L. G. Chagas, J. L. F. Da Silva, and M. P. Lima, Role of Jahn–Teller distortion in the relative stability between the black and yellow phases of transition metal doped CsSnI3 perovskites, Physical Review B 109, 014106 (2024).
1. N. M. Regis, J. L. F. Da Silva, M. P. Lima, Ab initio investigation of the adsorption properties of molecules on MoS2 pristine and with sulfur vacancy, Materials Today Communication 38, 107710 (2024).
