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564. 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).
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562. 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).
561. 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).
560. 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).
559. 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).
558. 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).
557. 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).
556. 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).
555. 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).
554. 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).
553. 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).
552. 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).
551. 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).
550. 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).
549. 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).
548. 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).
547. 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).
546. 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).
545. 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).
544. 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).
543. 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).
542. S. F. Blaskievicz, I. F. Teixeira, L. H. Mascaro, M. Carta, N. B. McKeown, Y. Zhao & F. Marken. Hydrogen-Mediated Photoelectrocatalysis with Nickel-Modified Poly(Heptazine Imides), Electrocatalysis 15, 42-51 (2024).
541. K. C. Araújo, E. T. D. Nóbrega, A. J. Moreira, S. G. Lemos, W. D. Fragoso, E. C. Pereira, Fast and efficient processes for oxidation and monitoring of polycyclic aromatic hydrocarbons in environmental matrices, Catalysis Communications, 187, 106834 (2024).
540. A. J. Moreira, K. C. Araújo, G. N. Marques, E. T. D. Nobrega, H. L. S. Santos, L. H. Mascaro, Y. J. Onofre, H. V. A. Galeti, Y. G. Gobato, V. R. Mastelaro, G. P. G. Freschi, M. P. F. Godoy, E. C. Pereira, Anatase-rutile-brookite: Structural and photocatalytic properties of TiO2 modified with different boron concentrations, Materials Research Bulletin, 179, 112973 (2024).
539. H. L. S. Santos, L. H. Mascaro, Enhanced photoelectrochemical water splitting using nanostructured films: p-CuO sensitized with polyhedral n-Cu2O particles and CuS as photocathode, Materials Advances, (2024).
538. S. F. Blaskievicz, J. L. Francisco, F. Marken, L. H. Mascaro, Carbon Nitrides in Photoelectrochemistry: State of the Art and Perspectives Beyond Water Splitting, ACS Applied Energy Materials, 7, 3021-3038 (2024).
537. T. W. Von Zuben, A. G. Salles Jr., J. A. Bonacin, Low-cost open-source potentiostats: A comprehensive review of DIY solutions and fundamental concepts of electronics and its integration with electrochemistry, Electrochimica Acta, 498, 144619 (2024).
536. J. Silva, E. Nobrega, F. Staciaki, F. R. Almeida, G. Wosiak, A. Gutierrez, O. Bruno, M. C. Lopes, E. Pereira, Beyond bubbles: Unraveling the interfacial pH effects on bubble size distribution, Chemical Engineering Journal, 494, 152942 (2024).
535. W. T. Menezes, R. Gonçalves, E. C. Pereira, Boosting photocurrent of anodized Nb2O5 by synergetic post-synthesis electrochemical treatment. Materials Advances, (2024).
534. L. S. Moreti, E. Sitta, Glucose and 5‑hydroxymethylfurfural adsorption at Pt(111) in alkaline media: a cyclic voltammetry study. Journal of Solid State Electrochemistry (2024).
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530. C. Kalinke, R. D. Crapnell, P. R. Oliveira, B. C. Janegitz, J. A. Bonacin, C. E. Banks, How to Improve Sustainability in Fused Filament Fabrication (3D Printing) Research?, Global Challenges, 2056-6646 (2024).
529. E. T. D. Nobrega, K. C. Araújo, A. J. Moreira, R. C. Oliveira, G. T. S. T. Silva, S. F. Blaskievicz, L. L. Soares, S. G. Lemos, L. H. Mascaro, E. C. Pereira. Pure and Cobalt-Modified ZnO Nanostructures Prepared by a New Synthesis Route Applied to Environmental Remediation. J. Braz. Chem. Society, 35, 11, e-20240054, 1-15 (2024).
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527. M. B. Costa, M. A. Araújo, R. Paiva, S. A. Cruz, L. H. Mascaro. Plasma treatment of electrodeposited Sb2Se3 thin films for improvement of solar-driven hydrogen evolution reaction, Chemical Engineering Journal 485, 149526 (2024).
526. C. V. S. Almeida, L. H. Mascaro. Enhancing electrochemical N2 reduction at mild conditions with FexOy co-deposited on amorphous MoS2, Electrochimica Acta, 476, 143680 (2024).
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524. I. M. D. Gonzaga, R. Gonçalves, C. H. M. Fernandes, M. Assis, I. F. Teixeira, L. H. Mascaro. Efficient photoelectrochemical real textile wastewater detoxification using photoanodes of C3N4–BiVO4, Chemosphere, 352, 141315 (2024).
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522. I. Rodríguez-Gutiérrez, L. R. P. Peregrino, K. C. Bedin, G. M. Morishita, G. H. Morais, R. H. R. Castro, E. R. Leite, F. L. Souza. Overcoming scale-up challenges for nanostructured photoelectrodes via one-step interface engineering, International Journal of Hydrogen Energy, 58, 1138-1148 (2024).
521. C. H. M. Fernandes, L. A. Goulart, R. Gonçalves, G. O. S. Santos, M. V. B. Zanoni, L. H. Mascaro, M. R. V. Lanza. Effective photoelectrocatalysis of levofloxacin antibiotic with Ti/IrO2_Nb2O5 in environmental samples, Electrochimica Acta, 475, 143586 (2024).
520. A. Morais, A. Flacker, M. K. Hirata, R. C. Teixeira, J. N. Freitas, Electroless Ni–P plating deposited simultaneously on both surface sides of a flexible indium tin oxide coated polyethylene terephthalate substrate, Journal of Materials Science: Materials in Electronics, 35, article number 1491 (2024).
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507. S. Mubarac, M. N. T. Silva, G. T. M. Silva, B. Freitas, J. M. Gonçalves, H. Zanin, Super Ni-rich and Co-poor LiNixCoyMn1-x-yO2, LiNixCoyAl1-x-yO2, and LiNixCoyMnzAl1-x-y-zO2 (x ≥ 0.85) based cathodes for lithium-ion batteries: A review on emerging trends, recent developments, and future perspectives, Journal of Energy Storage, 96, 112312 (2024).
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505. B. P. Sousa, C. G. Anchieta, T. M. C. Nepel, A. R. Neale, L. J. Hardwick, R. M. Filho, G. Doubek. Exploring carbon electrode parameters in Li–O2 cells: Li2O2 and Li2CO3 formation, Journal of Materials Chemistry A (2024).
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502. L. M. Daminelli, I. Rodríguez-Gutierrez, F. A. Pires, G. T. dos Santos, J. Bettini, and F. L. Souza. Self-Diffusion versus Intentional Doping: Beneficial and Damaging Impact on Hematite Photoanode Interfaces, ACS Applied Materials & Interfaces 47, 55030–55042 (2023)
501. G. T. Dos Santos, K. C. Bedin, T. E.R. Fiuza, I. Rodríguez-Gutierrez, P. F.P. Fichtner, F. L. Souza, J. Bettini. Nanostructured FTO/Zr-hematite interfaces for solar water-splitting applications, Applied Surface Science (2023).
500. F. A. Pires, G. T. dos Santos, J. Bettini, C. A. R. Costa, R. V. Gonçalves, R. H. R. Castro, F. L. Souza. Selective placement of modifiers on hematite thin films for solar water splitting, Sustainable Energy & Fuels 7, 5005-5017 (2023)
499. G. F. Costa, M. Winkler, T. Mariano , M. R. Pinto, I. Messias, J. B. Souza Jr, I. T. Neckel, M. F. C. Santos, C. F. Tormena, N. Singh, R. Nagao. Identifying the active site of Cu/Cu2O for electrocatalytic nitrate reduction reaction to ammonia, Chem Catalysis online (2023)
498. E. Parma, R. Nagao. Modulating Li-ion battery voltage oscillations in phase field simulations, Journal of Energy Storage 73, (2023)
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495. A. de Morais, W. de S. Rodrigues, D. J. Coutinho, A. F. Nogueira, J. N. de Freitas. Investigation of nitrogen-doped carbon dot/ZnO nanocomposites and their application as interlayer in solution-processed organic light emitting diodes, Materials Science and Engineering: B 297, (2023)
494. B. L. da Silva, S. A. Carminati, M. B. C. Souza, L. C. Soares, C. Longo, P. S. Fernández, A. F. Nogueira. Photoelectrochemical conversion of glycerol aqueous solution to value-added chemicals using Bi2Fe4O9 as a photoanode, Sustainable Energy & Fuels 7, 5546-5556 (2023)
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492. S. F. Blaskievicz, I. F. Teixeira, L. H. Mascaro, M. Carta, N. B. McKeown, Y. Zhao, F. Marken. Hydrogen-Mediated Photoelectrocatalysis with Nickel-Modified Poly(Heptazine Imides), Electrocatalysis Open access (2023).
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490. C. de Oliveira, C. G. Renda, A. J. Moreira, O. A. P. Pereira, E. C. Pereira, G. P. G. Freschi, R. Bertholdo. Evaluation of a graphitic porous carbon modified with iron oxides for atrazine environmental remediation in water by adsorption, Environmental Research 219, (2023)
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488. E. B. Carneiro-Neto, Z. Li, E. Pereira, K. Mathwig, P. J. Fletcher, F. Marken. Understanding Transient Ionic Diode Currents and Impedance Responses for Aquivion-Coated Microholes, ACS Applied Materials & Interfaces 33, 39905–39914 (2023)
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482. E. R. Januário, S. A. Carminati, A. Tofanello, B. L. da Silva, P. F. Silvaino, A. P. Machado, J. M. Vaz, E. V. Spinacé. Methane conversion coupled with hydrogen production from water using Au/Ga 2 O 3 photocatalysts prepared by different methods. Sustainable Energy & Fuels, 7, 4288-4296, (2023).
481. V. A. Maia, J. Nandenha, M. H. Gonçalves, R. F. B. de Souza, A. O. Neto. Methane to Methanol Conversion Using Proton-Exchange Membrane Fuel Cells and PdAu/Antimony-Doped Tin Oxide Nanomaterials, Methane, 2, 252-264, (2023).
480. V. B. Vilela, V. V. Thyssen, F. F. Fournet, L. Massim, D. Z. de Florio, A. S. Ferlauto, M. C. Steil, F. C. Fonseca. La Ce O -Catalytic Layer for Methane Conversion into C Products Using Solid Oxide Fuel Cell. ECS TRANSACTIONS, 111, 1957-1964, (2023).
479. J. C. C. A. Diaz, E. N. S. Muccillo, R. Muccillo. Porous 8YSZ Ceramics Prepared with Alkali Halide Sacrificial Additives. Materials, 16, 3509-3519, (2023).
478. M. M. Livinalli, L. N. Rodrigues, V. B. Vilela, A. S. Ferlauto, T. S. Moraes, F. C. Fonseca. Shape-Controlled Ni Supported GDC Catalyst and its Application in Direct Ethanol Solid Oxide Fuel Cells. ECS TRANSACTIONS, 111, 1463-1472, (2023).
477. J. F. Coelho. ; I. M. Gutierrez; N. G. P. Filho, P. J. Zambiazi, A. O. Neto, R. F. B. de Souza. PdxNiy/TiO2 Electrocatalysts for Converting Methane to Methanol in An Electrolytic Polymeric Reactor-Fuel Cell Type (PER-FC). Methane, 2, 137-147, (2023).
476. E. A. dos Reis, G. T. S. T. da Silva, E. I. Santiago, C. Ribeiro. Revisiting Electrocatalytic CO Reduction in Nonaqueous Media: Promoting CO Recycling in Organic Molecules by Controlling H Evolution. Energy Technology, 1, 2201367, (2023).
475. S. G. M. Carvalho, E. N. S. Muccillo, R. Muccillo. Design and Validation of an Experimental Setup for Evaluation of Gas Permeation in Ceramic Membranes. Membranes, 13, 246-258, (2023).
474. A. P. Machado, S. A. Carminati, E. R. Januário, P. F. Silvaino, J. M. Vaz, E. V. Spinacé. Photocatalytic Methane Conversion over Pd/ZnO Photocatalysts under Mild Conditions. Methane, 2, 44-55, (2023).
473. V. A. Maia,C. M. Godoi, N. F. B. Azeredo, P. J. Zambiazi, E. Antolini, A. O. Neto, R. F. B. de Souza. Conversion of nitrogen to ammonia using a Cu/C electrocatalyst in a polymeric electrolyte reactor. ELECTROCHEMISTRY COMMUNICATIONS, 146, 1/107421-4, (2023).
472. B. D. Q. Villard, N. G. P. Filho, P. V. R. Gomez, J. Nandenha, C. M. Godoi, T. L. Tagomori, N. F. B. Azeredo, R. F. B. de Souza, A. O. Neto, P. J. Zambiazi. Electrocatalytic Performance of Pd/C and Pt/C for Power Generation from Sugarcane Extract in Direct Liquid Fuel Cell. REVISTA VIRTUAL DE QUÍMICA, 15, 241-247, (2023).
471. L. B. Pena, L. R. Da Silva, J. L. F. Da Silva, and B. R. L. Galvão, Underlying mechanisms of gold nanoalloys stabilization, Journal of Chemical Physics 159, 244310 (2023).
470. H. A. B. Fonseca, L. G. Verga, and J. L. F. Da Silva, Theoretical tuning of the Cu/S ratio on two-dimensional CuSx materials for CO2 electrochemical reduction reaction, Journal of Physical Chemistry C 127, 24118 (2023).
469. V. K. Ocampo-Restrepo, L. G. Verga, and J. L. F. Da Silva, Ab initio study of late steps of CO2 and CO electroreduction toward C2 Products on Cu and CuZn nanoclusters, Physical Chemistry Chemical Physics 25, 32931-32938 (2023).
468. R. A. Mendes, L. G. Dias, J. L. F. Da Silva, and L. J. A. Siqueira, Sodium-ion electrolytes based on poly-ethylene oxide oligomers in dual-carbon cells: Anion size drives the charging behavior, Nano Energy 118, 108957 (2023).
467. L. G. Verga, Y. Wang, T. Chakraborty, J. L. F. Da Silva, and T. Mueller, The effects of near-surface atomic order on the catalytic properties of Cu3Au and CuAu3 intermetallics for the CO2 reduction reaction, Catalysis Science & Technology 13, 6415–6430 (2023).
466. T. C. Lourenço, L. J. A. Siqueira, L. G. Dias, and J. L. F. Da Silva, Identification of sodiation mechanisms in graphite-based negative electrodes by molecular dynamics simulations combined with potential of mean force, Electrochimica Acta 468, 143149 (2023).
465. T. C. Lourenço, L. M. S. Barros, C. G. Anchieta, T. C. M. Nepel, J. P. O. Júlio, L.G. Dias, R. M. Filho, G. Doubek, and J. L. F. Da Silva, Correction: Tuning aprotic solvent properties with long alkyl chain ionic liquid for lithium-based electrolytes, Journal of Materials Chemistry A 11, 7780–7782 (2023).
464. G. T. Dos Santos, K. C. Bedin, T. E.R. Fiuza, I. Rodríguez-Gutierrez, P. F. P. Fichtner, F. L. Souza, J. Bettini. Nanostructured FTO/Zr-hematite interfaces for solar water-splitting applications, Applied Surface Science (2023)
463. Eletrólitos não inflamáveis com aditivo de fluoropolímero e seu uso. Process Number: BR 10 2023 012213-2. Inventors: Hudson Giovani Zanin, Vanderleia de Deus Mateus, Syra Kelly Mubarac Silva Oliveira, Raissa Venâncio, Rafael Felipe Vicentini and Ludmila de Oliveira Borges.
462. Membrana separadora compósita para uso em baterias e o processo de produção da membrana separadora. Process Number: BR 10 2023 0069-9. Inventors: E. X. S. Silveira, Rubens Maciel Filho, André Navarro de Miranda, Maria Ingrid Rocha Barbosa Schiavon and Gustavo Doubek.
461. Processo de produção de composição de óxidos a partir de soluções poliméricas contendo um ou mais cátions, composição de óxidos e processo de deposição de filme fino sobre substrato. Process Number: BR 10 2023 005372-6. Inventors: Flavio Leandro de Souza and Karen Cristina Bedin.
460. Sistema fotoeletroquímico com monitoramento de parâmetros físico- químicos. Process Number: BR 10 2023 008457-5. Inventors: Flavio Leandro de Souza, Ingrid Guadalupe Rodriguez-Gutierrez and Gabriel Henrique de Morais.
459. L. R. Franco, K. C. F. Toledo, T. A. Matias, C. M. Araujo, K. Araki, and K. Coutinho, Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution, Physical Chemistry Chemical Physics (2023).
458. R. Venâncio, R. Vicentini, M. Pinzón, D. A. Corrêa, A. N. de Miranda, A.C. Queiroz, F. T. Degasperi, L. J. A. Siqueira, L. M. Da Silva, and H. Zanin, Combining Electrochemical, Molecular Simulation and Operando techniques to investigate the stability of electrodes and organic electrolytes used in EDLCs, Energy Storage Materials (2023).
457. K. T. C. Thomaz, K. C. Bedin, I. R.-Gutierrez, N. C. Verissimo, J. Bettini, F. L. Souza. Interfacial engineering of hematite photoanodes toward high water splitting performance, Materials Today Energy 37, (2023)
456. E. A. Santos, R. C. Fernandes, R. Vicentini, J. P. Aguiar, L. M. Da Silva, H. Zanin, On the electrochemical properties of lithium‑sulfur batteries, Journal of Energy Storage 71, 108203 (2023)
455. M. G. D. Guaita, R. Szostak, F. M. C. da Silva, A. de Morais, R. F. Moral, T. Kodalle, V. C. Teixeira, C. M. Sutter-Fella, H. C. N. Tolentino, A. F. Nogueira. Influence of Methylammonium Chloride on Wide-Bandgap Halide Perovskites Films for Solar Cells, Advanced Functional Materials online (2023)
454. L. Scalon, J. Brunner, M. G. D. Guaita, R. Szostak, M. Albaladejo-Siguan, T. Kodalle, L. A. Guerrero-León, C. M. Sutter-Fella, C. C. Oliveira, Y. Vaynzof, A. F. Nogueira. Tuning Phase Purity in Chiral 2D Perovskites, Advanced Optical Materials 2300776, 1 -13 (2023)
453. F. M. C. da Silva, R. Szostak, M. G. D. Guaita, V. C. Teixeira, A. F. Nogueira, H. C. N. Tolentino. X-ray dose effects and strategies to mitigate beam damage in metal halide perovskites under high brilliance X-ray photon source, Physical Chemistry (2023)
452. L. C. de Azevedo and R. C. Prati, Effect of Flattened Structures of Molecules and Materials on Machine Learning Model Training, Journal of Chemical Information and Modeling 63, 5446-5456 (2023).
451. Pedro I. R. Moraes, A. F. B. Bittencourt, K. F. Andriani, and J. L. F. Da Silva, Theoretical insights into methane activation on transition-metal single-atom catalysts supported on the CeO2(111) Surface, Journal of Physical Chemistry C 127, 16357-16366 (2023).
450. M. B. P. Querne, J. M. Bracht, J. L. F. Da Silva, A. Janotti, and M. P. Lima, Crystal structure and electrical and optical properties of two-dimensional group-IV monochalcogenides, Physical Review B 108, 085409 (2023).
449. I. C. Ribeiro, P. I. R. Moraes, A. F. B. Bittencourt, and J. L. F. Da Silva, Role of the adsorption of alkali cations on ultrathin n-layers of two-dimensional perovskites, Journal of Physical Chemistry C (2023).
448. L. M. Da Silva, J. P. A. Santos, R. Vicentini, J. P. J. Oliveira, G. Doubek, H. Zanin, Dissipative effects in nonideal supercapacitors and batteries, Journal of Energy Storage 69, 107985 (2023).
447. F. V. Calderan, J. A. de Mendonça, J. L. F. Da Silva, and M. G. Quiles, Guided clustering for selecting representative samples in chemical bata bases, The 2023 International Conference on Computational Science and its Applications 14111, 133–149 (2023).
446. R. M. dos Santos, I. Ornelas–Cruz, A. C. Dias, M. P. Lima, and J. L. F. Da Silva, Theoretical investigation of the role of mixed A + -cations in the structure, stability and electronic properties of perovskite alloys, ACS Applied Energy Materials 6, 5259–5273 (2023).
445. G. F. L. Pereira, E. E. Fileti, and L. J. A. Siqueira, Performance of supercapacitors containing graphene oxide and ionic liquids by molecular dynamics simulations, Carbon 208, 102–110 (2023).
444. A. Mendes, L. G. Dias, J. L. F. Da Silva, and L. J. A. Siqueira, Unveiling the mutual ion-storage mechanism of dual-carbon NaTFSI-WiSE cells: A molecular dynamics study, Carbon 205, 383–393 (2023).
443. M. M. C. B. Neto, L. G. Verga, J. L. F. Da Silva, and Breno R. L. Galvão, Role of single-atom Rh-dopants in the adsorption properties of OH and CO on stepped Ag(211) surfaces, Physical Chemistry Chemical Physics 25, 4939–4949 (2023).
442. I. S. Torres, J. L. F. Da Silva, and M. P. Lima, Passivating the (100) α-CsPbI 3 with surface M 3+ substitutional doping (M = In, Sb, and Bi): A DFT investigation, Journal of Physical Chemistry C 127, 1713–1721 (2023).
441. M. Khalid, H. A. B. Fonseca, L. G. Verga, M. R. Hatshan, J. L. F. Da Silva, H. Varela, and S. Shahgaldia, Ru nanoclusters implanted N, S co-doped carbonaceous shell for an effective hydrogen evolution electrode, Journal of Electroanalytical Chemistry 929, 117116 (2023).
440. G. A. Pinheiro, F. V. Calderan, J. L. F. Da Silva, and M. G. Quiles, The impact of low-cost molecular geometry optimization in property prediction via graph neural network, Conference Paper (2023).
439. T. G. F. Souza, S. J. Oluseguna, B. R. L. Galvão, J. L. F. Da Silva, N. D. S. Mohalleme, V. S. T. Ciminelli, Removal of amoxicilin by Al modified ferrihydrites, Journal of Molecular liquids 373, 121202 (2023).
438. M. A. R. Griffith, S. Rufo, A. C. Dias, and J. L. F. Da Silva, Enhancing topological Weyl semimetals by janus transition-metal dichalcogenides structures, Computational Materials Science 218, 112004 (2023).
437. A. C. Dias, J. F. R. V. Silveira, and F. Qu, WanTiBEXOS: A Wannier based tight binding code for electronic band structure, excitonic and optoelectronic properties of solids, Computer Physics Communications 285, 108636 (2023).
436. B. A. B. Francisco, J. P. O. Júlio, C. G. Anchieta, T. C. M. Nepel, R. M. Filho, G. Doubek, Systematic study of O2 supply in Li–O2 batteries with high and low donor number solvents, ACS Appl. Energy Mater. 6, 5167–5176 (2023)
435. G. A. Viana, D. S. da Silva, R. Landers, J. N. de Freitas, M. G. Villalva, F. C. Marques. Desorption of chemical species during thermal reduction of graphene oxide films, Surface and Coatings Technology 463 (2023)
434. C. A. Sousa, L. G. Bonato, E. S. Gonçalves, A. Alo, B. R. C. Vale, D. B. Almeida, A. F. Nogueira, L. F. Zagonel, L. A. Padilha. Addressing the Magnitude of the Nonlinear Refraction Response in Perovskite Nanocrystals, ACS Photonics (2023)
433. L. Scalon, Y. Vaynzof, A. F. Nogueira, C. C. Oliveira. How organic chemistry can affect perovskite photovoltaics, Cell Reports Physical Science 4, 101358 (2023)
432. L. M. Silva, L. G. Sousa, R. Vicentini, J. P. Aguiar, G. Doubek, H. Zanin, Proposal of a novel methodology for the electrochemical characterization of well-behaved redox-active materials used in supercapacitors, Electrochimica Acta 457, 142458 (2023)
431. M. C. Policano, C. G. Anchieta, T. C. M. Nepel, F. C. B. Maia, R. M. Filho, G. Doubek, The double-edged effect of water on Li-O2 aprotic batteries, Journal of The Electrochemical Society 170, 040522 (2023)
430. G. M. Morishita, I. R.-Gutierrez, R. H.R. Castro, F. L. Souza. Hafnium boosts charge carrier dynamics in hematite for improved solar water splitting, Materials Letters 340 (2023)
429. P. Gubert, G. Gubert, R. C. de Oliveira, I. C. O. Fernandes, I. C. Bezerra, B. de Ramos, M. F. de Lima, D. T. Rodrigues, A. F. N. da Cruz, E. C. Pereira, D. S. Ávila, D. H. Mosca. Caenorhabditis elegans as a Prediction Platform for Nanotechnology-Based Strategies: Insights on Analytical Challenges, Toxics 11, 239 (2023)
428.
J. P. A. Santos, C. J. B. Pagan, R. Vicentini, R. F. Teófilo, R. Beraldo, L. M. Da Silva and H. Zanin. Ion dynamics into different pore size distributions in supercapacitors under compression, Journal of Energy Chemistry 80, 110-119 (2023).
427.
J. P. A. Santos, F. C. Rufino, J. I. Y. Ota, R. C. Fernandes, R. Vicentini, C. J. B. Pagan, L. M. Da Silva and H. Zanin. Best practices for electrochemical characterization of supercapacitors, Journal of Energy Chemistry 80, 265-283 (2023).
426.
L. M. Bonato, G. Dal Poggetto, B. R. De C. Vale, J. C. Germino, D. B Almeida, P. Santiago, R. F. Moral, P. S. Fernández, C. F. Tormena, L. A Padilha, A. F. Nogueira . Photostability of amine-free CsPbBr3 perovskite nanocrystals under continuous UV illumination, Journal of Materials Chemistry C (2023).
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R. Szostak, A. de S. Goncalves, J. N. de Freitas, P. E. Marchezi, F. L. de Araujo, ́H. C. N. Tolentino, M. F. Toney, F. das C. Marques, A. F Nogueira. In Situ and Operando Characterizations of Metal Halide Perovskite and Solar Cells: Insights from Lab-Sized Devices to Upscaling Processes, Chemical Reviews (2023).
424. C. A. R. Júnior, E. R. Sanseverino, P. Gallob, D. Koch, Y. Kotak, Hans-Georg Schweiger and H. Zanin. Towards a business model for second-life batteries – barriers, opportunities, uncertainties, and technologies, Journal of Energy Chemistry 78, 507-525 (2023).
423. L. H.Costa, R. Vicentini, T. A. Silva, D. V. Franco, L. M. Da Silva and H. Zanin. Identification and quantification of the distributed capacitance and ionic resistance in carbon-based supercapacitors using electrochemical techniques and the analysis of the charge-storage dynamics, Journal of Electroanalytical Chemistry 929, 117140 (2022).
422. S. F. Blaskievicz, I. F. Teixeira, L. H. Mascaro, J. F. de Brito. Direct Z-scheme among Niobium Pentoxide and Poly(heptazine imide) for NH3 Photoelectrosynthesis under Ambient Conditions, ChemCatChem (2023).
421. I. M. D. Gonzaga, C. V. S. Almeida, L. H. Mascaro. A Critical Review of Photo-Based Advanced Oxidation Processes to Pharmaceutical Degradation, Catalysts 13, 221 (2023)
420. F. M. C. da Silva, R. Szostak, V. C. Teixeira, J. C. Germino, M. M. Soares, A. F. Nogueira, H. C. N. Tolentino. Disentangling X-Ray and Sunlight Irradiation Effects Under a Controllable Atmosphere in Metal Halide Perovskites, Solar RRL 7, 2200898 (2023)
419. L. Scalon, F. S. Freitas, F. C. Marques, A. F. Nogueira. Tiny spots to light the future: advances in synthesis, properties, and application of perovskite nanocrystals in solar cells, Nanoscale 15, 907-941 (2023)
418. R. Gonçalvesa and E. C. Pereira. Chemometric Evaluation of Poly(3-hexylthiophene) Electrochemical Aging Path as a Function of Electrochemical Synthesis Variables, Journal of the Brazilian Chemical Society 33, 762-771 (2022).
417. A. J. Moreira, D. Coelho, J. A. Dias, L. H. Mascaro, G. P. G. Freschi, V. R. Mastelaro, E. C. Pereira. Phase control and optimization of photocatalytical properties of samarium doped TiO2 synthesized by coupled ultraviolet and microwave radiations, Journal of Alloys and Compounds 905, (2022).
416. G. Wosiak, J. da Silva, S. S. Sena, E. B. Carneiro-Neto, M. C. Lopes, E. Pereira. Investigation of the influence of the void fraction on the energy consumption of a vertical electrolyser under natural convection, Journal of Environmental Chemical Engineering 10, (2022)
415. G. Wosiak, J. da Silva, S. S. Sena, R. N. de Andrade, E. Pereira. CFD simulation and experimental comparison of bubble-induced convection during electrochemical water splitting, Chemical Engineering Journal 433, (2022).
414. R. Gonçalves, R. S. Paiva, A. M. R. Ramírez, J. A. Mwanda, E. C. Pereira, A. Cuesta. Mapping the electronic structure of polypyrrole with image-based electrochemical scanning tunneling spectroscopy, Electrochemical Science Advances 2, (2022).
413. A. S. Lima, R. D. C. Rocha, E. C. Pereira & M. de S. Sikora. Photodegradation of Ciprofloxacin antibiotic over TiO2 grown by PEO: ecotoxicity response in Lactuca sativa L. and Lemna minor, International Journal of Environmental Science and Technology 19, 2771–2780, (2022).
412. E. Parma, G. F. Costa, R. Nagao. Modeling Li-Ion Battery Voltage Oscillations and the Impact of Exchange Current Density on Oscillation Properties, The Journal of Physical Chemistry C 126, 11900–11906 (2022)
411. I. Messias, M. R. Pinto, A. C. Roveda Jr, A. C. Queiroz, F. H. B. Lima, R. Nagao. Electrochemical mass spectrometry study of the pyridine/pyridinium in the CO2 electroreduction reaction on copper electrodes, Electrochimica Acta 436, (2022)
410. J. Cai, W. Zhang, L. Xu, C. Hao, W. Ma, M. Sun, X. Wu, X. Qin, F. M. Colombari, A. F. Moura, J. Xu, M. C. Silva, E. B. Carneiro-Neto, W. R. Gomes, R. A. L. Vallée, E. C. Pereira, X. Liu, C. Xu, R. Klajn, N. A. Kotov, H. Kuang. Polarization-sensitive optoionic membranes from chiral plasmonic nanoparticles, Nature Nanotechnology 17, 408–416 (2022)
409. L. M. G. Silva, N. G. P. Filho, C. Khaoula, K. Prabhjyot, A. S. Ramos, P. J. Zambiazi; R. F. B. de Souza,L. Otubo, A. Duong, A. O. Neto. Methanol electrosynthesis from CO2 reduction reaction in polymer electrolyte reactors – fuel cell type using [6,6′-(2,2′-bipyridine-6,6′-diyl)bis(1,3,5-triazine-2,4-diamine)] (dinitrate-O) copper (II) complex. Materials Today Sustainability, 19, 100177-8, (2022).
408. P. V. R. Gomez, N. F. B. Azeredo, L. M. G. Silva, P. J. Zambiazi, G. R. Morselli, R. A. Ando, L. Otubo, D. R. R. Lazar, LAZAR, R. F. B. de Souza, D. F. Rodrigues, A. O. Neto. Layered graphene/hexagonal boron nitride nanosheets (Gr/h-BNNs) applied to the CO2 photoconversion into methanol. Applied Materials Today, 29, 101605-1-8, (2022).
407. A. S. Barbosa, A. L. G. Biancolli, A. J. C. Lanfredi, O. Rodrigues, F. C. Fonseca, E. I. Santiago. Enhancing the durability and performance of radiation-induced grafted low-density polyethylene-based anion-exchange membranes by controlling irradiation conditions. Journal Of Membrane Science, 659, 120804, (2022).
406. Método de estimativa do estado de carga por espectroscopia de impedância eletroquímica em baterias em operação e respectivo sistema de monitoramento de baterias. Process Number: BR 10 2022 026239-0. Inventors: Rodolfo Castanho Fernandes, Érick Alves Santos e Hudson Giovani Zanin.
405. Método de otimização de uso de energia em célula eletrolítica na geração eletroquímica de hidrogênio utilizando eletrodos assimétricos. Process Number: BR 10 2022 001086-2. Inventors: Gabriel W. Leite, Felipe S. da Luz, Mariana C. Silva, Eryka T. D. Nóbrega and Ernesto C. P. de Souza.
404. T. Kodalle, R. Moral, L. Scalon, R. Szostak, M. Abdelsamie, A. F. Nogueira, C. Sutter-Fella. Monitoring the Transition from Molecular Surface Passivation to 2D Layer Formation on 3D Perovskite Films, Nano Ge online (2022)
403. R. Besse, M. P. Lima, and J. L. F. Da Silva, Correction to first-principles exploration of two-dimensional transition metal dichalcogenides based on Fe, Co, Ni, and Cu groups and their van der Waals heterostructures, ACS Applied Energy Materials 5, 10329–10330 (2022).
402. R. F. Moral, A. M-Gasperini, L. G. Bonato, B. Vale, C. Oliveira, A. F. Nogueira. Stacks of a Hidden Treasure: on the Self-Assemble of Perovskite Nanoplates in Organic Solvents, Materials Science, (2022)
401. C. Lima, L. Soares, V. Yukuhiro, A. Silva, R. Landers, P. Figueiredo, R. Lima, M. Arruda, C. Longo, C. Pires, P.S. Fernandez. Glycerol (photo)electro-oxidation on carbon supported Ag nanoparticles modified with low amounts of Pt. Activity, selectivity and the effect of visible-light irradiation, Catalysis (2022)
400. H. Luo, V. Y. Yukuhiro, P. S. Fernández, J. Feng, P. Thompson, R. R. Rao, R. Cai, S. Favero, S. J. Haigh, J. R. Durrant, I. E. L. Stephens, and M.-M. Titirici. Role of Ni in PtNi Bimetallic Electrocatalysts for Hydrogen and Value-Added Chemicals CoProduction via Glycerol Electrooxidation, ACS Catalysis 12, 14492−14506 (2022).
399. H. Ågren, O. Björneholm, G. Öhrwall, V. Carravetta, and A. N. de Brito. Ethanol in Aqueous Solution Studied by Microjet Photoelectron Spectroscopy and Theory, American Chemical Society 21, 3080–3087 (2022)
398. V. Carravetta, A. H. de A. Gomes, R. dos R. T. Marinho, G. Öhrwall, H. Ågren, O. Björneholm and A. N. de Brito. An atomistic explanation of the ethanol–water azeotrope, Physical Chemistry Chemical Physics 24, 26037-26045 (2022).
397. M. V. Pereira, E. Datti, G. R. Alvarenga, B. C. Janegitz, J. A. Bonacin. 3D printing and its applications in spectroelectrochemistry, Microchemical Journal 183, 108083 (2022).
396. F. L. de Araújo, A. F. Nogueira, J. N. de Freitas. Facile Methods for the Assembly of Large-Area Perovskite Solar Cells and Mini-Module: A Step-by-Step Description of Layers Processing, Journal of the Brazilian Chemical Society (2022).
395. J. Fiates, R. H. Ratochinski, T. C. Lourenço, J. L.F. Da Silva, L. G. Dias. Fluoroalkoxyaluminate based ionic liquids as electrolytes for sodium-ion batteries, Journal of Molecular Liquids, 120919 (2022).
394. C. M. Godoi, I. M. Gutierrez, P. V. R. Gomes, J. F. Coelho, P. J. Zambiazi, L. Otubo, A. O. Neto and R. F. B. de Souza. Production of methanol on PdCu/ATO in a polymeric electrolyte reactor of the fuel cell type from methane, Methane 1 218-228 (2022)
393. V. B. Tinti, A. Kabir, D.Z.de Florio, V. Esposito. The role of dopant on the defect chemistry of metal oxides, Metal Oxide Defects (2022).
392. J. F. Coelho, Isabely M. Gutierrez, C. M. Godoi, P. V. R. Gomes, P. J. Zambiazi, R. F. B. de Souza and A. O. Neto. Methane-to-methanol conversion and power co-generation on palladium: nickel supported on antimony tin oxide catalysts in a polymeric electrolyte reactor-fuel cell (PER-FC), Research on Chemical Intermediates (2022)
391. R. L. Germscheidt, D. S. Francischini, M. B. Silva, M. A. Z. Arruda, A. L. B. Formiga, T. C. R. Rocha and J. A. Bonacin. Water Oxidation Performance Enhanced by Electrochemically Designed Vacancies on a Prussian Blue Catalyst, ACS Applied Energy Materials 8, 9447-9454 (2022)
390. L. R. da Silva, F. O. Morais, J. P. A. de Mendonça, B. R. L. Galvão, and J. L. F. Da Silva. Theoretical investigation of the stability of A55–nBn nanoalloys (A, B = Al, Cu, Zn, Ag), Computational Materials Science 215, 111805 (2022).
389. A. C. Vendite, T. A. Soares, K. Coutinho. The effect of surface composition on the selective capture of atmospheric CO2 by ZIF nanoparticles: the case of ZIF-8, Journal of Chemical Information and Modeling (2022).
388. J. P. A. de Mendonça, F. V. Calderan, T. C. Lourenço, M. G. Quiles, and J. L. F. Da Silva. Theoretical framework based on molecular dynamics and data mining analyses for the study of the potential energy surfaces of finite-size particles, Journal of Chemical Information and Modeling 22, 5503–5512 (2022).
387. W. G. Nunes, B. M. Pires, E. H. N. S. Thaines, G. M. A. Pereira, L. M. da Silva, R. G. Freitas and H. Zanin. Operando raman spectroelectrochemical study of polyaniline degradation: A joint experimental and theoretical analysis, Journal of Energy Storage 55, 105770 (2022).
386. A. J. P. Neto, D. A. C. Da Silva, V. A. Gonçalves, H. Zanin, R. G. Freitas and E. E. Fileti. An evaluation of the capacitive behavior of supercapacitors as a function of the radius of cations using simulations with a constant potential method, Physical Chemistry Chemical Physics 24, 3280-3288 (2022).
385. M. Machado, F. Baiutti, L. Bernadet, A. Morata, M. Nuñez, J. P. Ouweltjes, F. C. Fonseca, M. Torrellb and A. Tarancón. Functional thin films as cathode/electrolyte interlayers: a strategy to enhance the performance and durability of solid oxide fuel cells, Journal of Materials Chemistry A 33, 1-9 (2022).
384. P. V. R. Gomes, N. F.B. Azeredo, L. M. S. Garcia, P. J. Zambiazi, G. R. Morselli, R. A. Ando, L. Otubo, D. R.R. Lazar, R. F. B. de Souza, D. F. Rodrigues, A. O. Neto. Layered graphene/hexagonal boron nitride nanosheets (Gr/h-BNNs) applied to the CO2 photoconversion into metanol, Applied Materials Today 29, 101605 (2022).
383. A.S. Barbosa, A. L. G. Biancolli, A. J.C. Lanfredi, O. R. Jr, F. C. Fonseca and E. I. Santiago. Enhancing the durability and performance of radiation-induced grafted low-density polyethylene-based anion-exchange membranes by controlling irradiation conditions, Journal of Membrane Science 659, 120804 (2022).
382. F. J. Trindade, S. Damasceno, L. Otubo, M. R. Felez, D. Z. de Florio, F. C. Fonseca, and A. S. Ferlauto. Tuning of Shape, Defects, and Disorder in Lanthanum-Doped Ceria Nanoparticles: Implications for High-Temperature Catalysis, ACS Applied Nano Materials 5, 8859-8867 (2022).
381. A. S. Moraes, G. A. Pinheiro, T. C. Lourenço, M. C. Lopes, M. G. Quiles, L. G. Dias, and J. L. F. Da Silva. Screening of the role of ionic structure in the electrochemical windows of ionic liquids: density functional theory calculations combined with data mining analyses, Journal of Chemical Information and Modeling 62, 4702–4712 (2022).
380. R. G. Pereira, V. O. Valente, R. M. de Souza, L. J. A. Siqueira. Understanding CO2 absorption by an ammonium-based ionic liquid confined in porous carbon material under applied voltage, Journal of Molecular Liquids 366, 120227 (2022).
379. G. A. Pinheiro, J. L. F. Da Silva, M. G. Quiles. SMICLR: Contrastive learning on multiple molecular representations for semi-supervised and unsupervised representation learning, Journal of Chemical Information and Modeling 62, 3948–3960 (2022).
378. J. F. L. Silva, E. S. Lopes, C. G. Anchieta, M. R. W. Maciel, G. Doubek and R. M. Filho. Biomass in Li-O2 batteries? Deep discharge performance of an O2 electrode based on humins, Chemical Engineering Transactions 92, 337-342 (2022)
377. L. M. S. Garcia, N. G. P. Filho, K. Chair, P. Kaur, A. S. Ramos, P. J. Zambiazi, R. F. B. De Souza, L. Otubo, A. Duong, A. O. Neto. Methanol electrosynthesis from CO2 reduction reaction in polymer electrolyte reactors e fuel cell type using [6,60-(2,20-bipyridine6,60-diyl)bis(1,3,5-triazine-2,4-diamine)] (dinitrate-O) copper (II) complex, Materials Today Sustainability 19, 100177 (2022).
376. C. V. Pereira, V. A. Maia, P. J. Zambiazi, R.F.B.de Souza, E. Antolini, A. O. Neto. PtSb/C electrocatalysts for glycerol oxidation in alkaline electrolyte, Results in Chemistry 4, 100375 (2022).
375. E. O. Bartaquim, R. C. Bezerra, A. F. B. Bittencourt, and J. L. F. Da Silva. Computational investigation of van der Waals corrections in the adsorption properties of molecules on the Cu(111) surface, Physical Chemistry Chemical Physics 24, 20294-20302 (2022).
374. R. Besse, H. Wang, D. West, J. L. F. Da Silva, and S. Zhang. Prediction of effective photoelectron and hole separation in type-I MoS2/PtSe2 van der Waals junction, Journal of Physical Chemistry Letters 13, 6407-6411 (2022).
373. A. M. Sampaio, J. F. R. V. Silveira, L. G. Dias, J. L. F. Da Silva, and L. J. A. de Siqueira. Adsorption of ionic liquids forming species on Ti3C2Tx MXenes surfaces by firstprinciple calculations, Flat Chem 35, 100413 (2022).
372. M P. Lima, N. A. M. S. Caturello, and J. L. F. Da Silva. Ab initio investigation of the interface between Mo10S24 nanoflakes and the Au(111) surface: interplay between interaction energy and morphology, Applied Surface Science 604, 154413 (2022).
371. T. Kodalle, R. F. Moral, L. Scalon, R. Szostak, M. Abdelsamie, P. E. Marchezi, A. F. Nogueira, C. M. Sutter-Fella. Revealing the Transient Formation Dynamics and Optoeletronic Properties of 2D Ruddlesden-Popper Phases on 3D Perovskites, Advanced Energy Materials (2022)
370. J. A. Bonacin, P. L. dos Santos, L. E. S. C. Huamaní & A. L. B. Formiga. Book chapter – Fundaments of Photoinduced Electron Transfer in Inorganic Molecular Systems, Springer Handbook of Inorganic Photochemistry 49–72 (2022)
369. M. B. Costa, M. A. de Araújo, M. V. de L. Tinoco, J. F. de Brito, L. H. Mascaro. Current trending and beyond for solar-driven water splitting reaction on WO3 photoanodes, Journal of Energy Chemistry 73, 88-113 (2022)
368. C. S. T. Peraça, K. F. Andriani, M. J. Piotrowski, and J. L. F. Da Silva. Ab initio Investigation of the CH4 Dehydrogenation on the (CeO2)10 Cluster, Journal of Physical Chemistry C 126, 11937-11948 (2022)
367. J. F L. Silva, M. C. Policano, G. C. Tonon, C. G. Anchieta, G. Doubek and R. M. Filho. The potential of hydrophobic membranes in enabling the operation of the lithium-air batteries with ambient air, Chemical Engineering Journal Advances 11, 100336 (2022)
366. T. C. Lourenço, L. M. S. Barros, C. G. Anchieta, T. C. M. Nepel, J. P. O. Júlio, L. G. Dias, R. M. Filho, G. Doubek and J. L. F. Da Silva. Tuning aprotic solvent properties with long alkyl chain ionic liquid for lithium-based electrolytes, Journal of Materials Chemistry A 10, 11684-11701 (2022).
365. I. R.-Gutiérrez, B. Mouriño, A. L. M. Freitas, C. A. R. Costa, E. L. Pires, R. V. Gonçalves, L. Vayssieres and F. L. Souza. On the effect of thermal processing on Sn diffusion and efficiency enhancement in Hematite/FTO photoanodes, ECS Journal of Solid-State Science and Technology 11, 043001 (2022)
364. J. F. R. V. Silveira, Rafael Besse, A. C. Dias, Naidel A. M. S. Caturello, and J. L. F. Da Silva. Tailoring excitonic and optoelectronic properties of transition metaldichalcogenide bilayers, Journal of Physical Chemistry C 126, 9173 (2022).
363. R. A. De Sousa, V. K. Ocampo-Restrepo, L. G. Verga, and J. L. F. Da Silva. Ab initio study of the adsorption properties of CO2 reduction intermediates: the effect of Ni5Ga3 alloy and the Ni5Ga3/ZrO2 Interface, Journal of Chemical Physics 156, 214106 (2022).
362. L. Scalon, R. Szostak, F. L. Araújo, K. F. Adriani, J. F. R. V. Silveira, W. X. C. Oliveira, J. L. F. Da Silva, C. C. Oliveira, and A. F. Nogueira. Improving the stability and efficiency of perovskite solar cells by a bidentate anilinium salt, Journal of the American Chemical Society 2, 1306–1312 (2022).
361. S. Damasceno, F. J. Trindade, F. C. Fonseca, D. Z. de Florio, A. S. Ferlauto. Oxidative coupling of methane in chemical looping design, Fuel Processing Technology 231, 107255 (2022).
360. R. F. B. de Souza , D. Z. Florio, E. Antolini and A.O. Neto. Partial Methane Oxidation in Fuel Cell-Type Reactors for Co-Generation of Energy and Chemicals, A Short Review Catalysts 12, 217 (2022).
359. S. G.M. Carvalho, E. N.S. Muccillo, F. C. Fonseca, M. Müller, F. Schulze-Küppers, S. Baumann, W. A. Meulenberg, O. Guillon, R. Muccillo. Tape-casting and freeze-drying gadolinia-doped ceria composite membranes for carbon dioxide permeation, Journal of Membrane Science 648, 120355 (2022).
358. V. V. Thyssen, V. B. Vilela, D. Z. de Florio, A. S. Ferlauto and F. C. Fonseca. Direct Conversion of Methane to C2 Hydrocarbons in Solid-State Membrane Reactors at High Temperatures, Chemical Reviews 122, 3966−3995 (2022).
357. M. Lima, C. M. Godoi, M. C.L. Santos, J. Nandenha, A. O. Neto, R. F.B. De Souza. CO2 reduction on Cu/C used as a cathode in a polymeric electrolyte reactor, International Journal of Hydrogen Energy 47, 4010-4017 (2021).
356. A. C. Dias, H. Bragança, M. P. Lima, and J. L. F. Da Silva. First-principles investigation of the role of Cr in the electronic properties of the two-dimensional MoxCr1 – xSe2 and WxCr1 – xSe2 Alloys, Physical Review Materials 6, 054001 (2022).
355. T. C. Lourenço, L. M. S. Barros, C. G. Anchieta, T. C. M. Nepel, J. P. O. Júlio, L. G. Dias, R. M. Filho, G. Doubek, and J. L. F. Da Silva. Tuning aprotic solvent properties with long alkyl chain ionic liquid for lithium-based electrolytes, Journal of Materials Chemistry A 10, 11684-11701 (2022).
354. M. S. Ozório, A. C. Dias, J. F. R. V. Silveira, J. L. F. Da Silva. The role of the inorganic halide complex in the excitonic and optoelectronic properties of lead-free zerodimensional perovskites, Journal of Physical Chemistry C 16, 7245–7255 (2022).
353. G. K. Inui, J. F. R. V. Silveira, A. C. Dias, R. Besse, and J. L. F. Da Silva. Ab initio screening of two-dimensional CuQx and AgQx chalcogenides, Journal of Physics, Condensed Matter 34, 305703 (2022).
352. M. N. Collacique, V. K. Ocampo-Restrepo, and J. L. F. Da Silva. Ab initio investigation of the role of the d-states on the adsorption and activation properties of CO2 on 3d, 4d, and 5d transition-metal clusters, Journal of Chemical Physics 156, 124106 (2022).
351. A. S. Malik, T. Liu, M. Rittiruam, T. Saelee, J. L. F. Da Silva, S. Praserthdam, and P. Praserthdam. On a high photocatalytic activity of high-noble alloys Au–Ag /TiO2 catalysts during oxygen evolution reaction of water oxidation, Scientific Reports 12, 2604 (2022).
350. M. Rittiruam, P. Sartsri, N. Buasuk, A. Guntida, T. Saelee N. Kerdprasit, P. Aphichoksiri, S. Praserthdam, J. L. F. Da Silva, P. Praserthdam. Experimental and DFT investigations of the performance of ZrO2 catalysts modified with Ce, La , Y, Mg, and Ba oxides during methyl stearate ketonization, Applied Surface Science 585, 152627 (2022).
349. A. Oliveira, J. L. F. Da Silva, M. G. Quiles. Molecular property prediction and molecular design using a supervised grammar variational autoencoder, Journal of Chemical Information and Modeling 62, 817–828 (2022).
348. P. H. L. Ferreira, A. M. Sampaio, and L. J. A. Siqueira. Energy and powerperformances of binary mixtures of ionic liquids in planar and porous electrodes by molecular dynamics simulations, Electrochimica Acta 410, 139982 (2022).
347. L. G. Verga, P. C. D. Mendes, V. K. Ocampo-Restrepo, and J. L. F. Da Silva. Exploring the adsorption site coordination as a strategy to tune copper catalysts for CO2 electro-reduction, Catalysis Science & Technology 12, 869-879 (2022).
346. K. F. Andriani, P. F. Sousa, F. O. Morais and J. L. F. Da Silva. Role of quantum-size effects on the dehydrogenation of CH4 on 3d TMn clusters: DFT calculations combined with data mining, Catalysis Science & Technology 12, 916-926 (2022).
345. K. C. Bedin, B. Mouriño, I. Rodríguez‐Gutiérrez, J. B. Souza Junior, G. T. dos Santos, J. Bettini, C. A. R. Costa, L. Vayssieres, F. L. Souza. Solution chemistry back‐ contact FTO/hematite interface engineering for efficient photocatalytic water oxidation, Chinese Journal of Catalysis 43, 1247-1257 (2022).
344. E. G. Machado, P. E. Marchezi. E. M. Therézio, J. C. Germino, R. Szostak, C. S. de Brito. Y. G. Gobato, E. C. Pereira, M. F. Toney, R. Nagao, A. F. Nogueira. Lightinduced halide segregation in perovskites with wrinkled morphology, Journal of Energy Chemistry 71, 73-88 (2022).
343. M. A. Melo, H. A. Centurion, G, Machado, F. L. Souza, R. V. Gonçalves. Binary transition metal NiFeOx and CoFeOx cocatalysts boost the photodriven water oxidation over Fe2TiO5 nanoparticle, Chemistry of Nanomaterials for Energy and More 8, e202100510 (2022).
342. K. C. Bedin, I. Rodríguez-Gutiérrez, L. R. P. Peregrino, L. Vayssieres, F. L. Souza. On electron loss lowering at hematite photoelectrode interfaces, Journal of the American Ceramic Society 106, 79-92 (2022).
341. N. F. V. Borrero, J. M. C. da Silva Filho, N. F. Coutinho, J. N. Freitas, F. C. Marques. Thermodynamic Analyses on Nanoarchitectonics of Perovskite from Lead Iodide: Arrhenius Activation Energy, Journal of Inorganic and Organometallic Polymers and Materials 32, 1259–1265 (2022).
340. T. W. Von Zuben, D. E. B. Moreira,R. L. Germscheidt, R. G. Yoshimura, D. S. Dorretto, A. B. S. de Araujo, A. G. Salles Jr., and J. A. Bonacin. Is Hydrogen Indispensable for a Sustainable World? A Review of H2 Applications and Perspectives for the Next Years, Journal of the Brazilian Chemical Society 33, 824-843 (2022).
339. M. Medina, P. G. Corradini, J. F. de Brito, H. L. S. Santos and L. H. Mascaro. The Substrate Morphology Effect for Sulfur-Rich Amorphous Molybdenum Sulfide for Electrochemical Hydrogen Evolution Reaction, Journal of The Electrochemical Society 169, 026519 (2022).
338. M. A. de Araújo, M. B. Costa, and L. H. Mascaro. Improved Photoelectrochemical Hydrogen Gas Generation on Sb2S3 Films Modified with an Earth-Abundant MoSx Co Catalyst, ACS Applied Energy Materials 5, 1, 1010–1022 (2022).
337. J. F. de Brito, M. A. S. Andrade Jr, M. V. B. Zanoni and L. H. Mascaro, All-solution processed CuGaS2-based photoelectrodes for CO2 reduction, Journal of CO2 Utilization 57, 101902 (2022).
336. S. A. Carminati, A. F. Nogueira. SnO2 as thin conformal layer over BiVO4 surface for enhanced charge carrier separation towards O2 evolution from water oxidation, International Journal of Hydrogen Energy 47, 5211 – 5219 (2022).
335. D. Coelho, J. P. R. S. Gaudêncio and L. H. Mascaro. Boosting the Photocurrent of the WO3/BiVO4 Heterojunction by Photoelectrodeposition of the Oxy-Hydroxide-Phosphates Based on Co, Fe, or Ni, Journal of the Brazilian Chemical Society 33, 743-752 (2022).
334. C. Yang, H. A. Atwater, M. A. Baldo, D. Baran, C. J. Barile, M. C. Barr, M. Bates, M. G. Bawendi, M. R. Bergren, B. Borhan, C. J. Brabec, S. Brovelli, V. Bulovic, P. Ceroni, M. G. Debije, J. M. D. Sanchez, W. Ji Dong, P. M. Duxbury, R. C. Evans, S. R. Forrest, D. R. Gamelin, N. C. Giebink, X. Gong, G. Griffini, F. Guo, C. K. Herrera, A. W.Y. Ho-Baillie, R. J. Holmes, S.-Kyu Hong, T. Kirchartz, B. G. Levine, H. Li, Y. Li, D. Liu, M. A. Loi, C. K. Luscombe, N. S. Makarov, F. Mateen, R. Mazzaro, H. McDaniel, M. D. McGehee, F. Meinardi,M.-Velazquez, J. Min, D. B. Mitzi, M. Moemeni, J. Hyuk Moon, A. Nattestad, M.K. Nazeeruddin, A. F. Nogueira, U. W. Paetzold, D. L. Patrick, A. Pucci, B. P. Rand, E. Reichmanis, B. S. Richards, J. Roncali, F. Rosei, T. W. Schmidt, F. So, C.-Ching Tu, A. Vahdani, W. G.J.H.M. van Sark, R. Verduzco,Vomiero, W. W.H. Wong, K. Wu, H.-Lap Yip, X. Zhang, H. Zhao, and R. R. Lunt.Consensus statement: Standardized reporting of power-producing luminescent solar concentrator performance, Joule 6, 8-15 (2022).
333. R. Venâncio, R. Vicentini, L. H. Costa, R. Teófilo, L. M. da Silva and H. Zanin. In-situ electrochemical and operando Raman techniques to investigate the effect of porosity in different carbon electrodes in organic electrolyte supercapacitors, Journal of Energy Storage 50, 104219 (2022).
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330. W. G. Nunes, A. M. Pascon, A. Freitas, L. G. De Sousa, D. V. Franco, H. Zanin and L. M. da Silva. Electrochemical behavior of symmetric electrical double-layer capacitors and pseudocapacitors and identification of transport anomalies in the interconnected ionic and electronic phases using the impedance technique, Nanomaterials 12, 676-699 (2022).
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328. M. C. Policano, C. G. Anchieta, T. C. M. Nepel, R. M. Filho and G. Doubek. Water in aprotic Li‑O2 batteries: A critical review, ACS Applied Energy Materials, (2022).
327. J. P. A. Santos, M. J. Pinzón, E. A. Santos , R. Vicentini, C. J. B. Pagan, L. M. da Silva and H. Zanin. Boosting energy-storage capability in carbon-based supercapacitors using low temperature water-in-salt electrolytes, Journal of Energy Chemistry, 70, 521-530 (2022).
326. J. P. O. Julio, B. A. B. Francisco, B. P. de Sousa, J. F. L. Silva, C. G. Anchieta, T. C. M. Nepel, C. B. Rodella, R. M. Filho and G. Doubek. Effect of O2 flow in discharge products and performance of Li-O2 batteries, Chemical Engineering Journal Advances 10, 100271 (2022).
325. J. Fiates and G. Doubek. Theoretical Insights into Impact of Electrode and Electrolyte Over Li-Air Battery, Journal of The Electrochemical Society, 169, 030521 (2022).
324. C. A. Rufino Júnior, E. R. Sanseverino, P. Gallo, D. Koch, H. G. Schweiger and H. Zanin. Blockchain review for battery supply chain monitoring and battery trading, Renewable and Sustainable Energy Reviews 157, 112078 (2022).
323. C. G. Real, R. Vicentini, W. G. Nunes, A. M. Pascom, F. A. Campos, L. M. Da Silva, R. G. Freitas and H. Zanin. Analyses of dispersive effects and the distributed capacitance in the time and frequency domains of activated carbon nanofiber electrodes as symmetric supercapacitors, Electrochimica Acta 402, 139299 (2022).
322. A. C. Queiroz, M. L. Souza, M. R. Camilo, W. O. Silva, D. A. Cantane, I. Messias, M. R. Pinto, R. Nagao, and F. H. B. Lima. Electrochemical mass spectrometry: evolutions of the cell setup for on-line investigation of products and screening of electrocatalysts for carbon dioxide reduction, ChemElectroChem 9, 202101408 (2022).
321. R. F. Moral, A. B. Hermsdorff, P. E. Marchezi, J. C. Germino, L. G. Bonato, F. L. de Araújo and A. F. Nogueira. Addition of N-(2-Aminoethyl)naphthalimide and mercaptopropionic acid to increase the stability of CsFAMA perovskite solar cells, Journal of the Brazilian Chemical Society 8, 973-983 (2022).
320. J. F. de Medeiros, M. T. Galante, R. Bertazzoli, C. G. P. dos Santos and C. Longo. Solar-driven photoreactor for water remediation based on n‑Type TiO2 and p‑Type Ag/AgBiW2O8/Bi2WO6 light-responsive air-fed gas diffusion electrodes, ACS EST Water 2, 982–993 (2022).
319. R. Y. N. Reis, L. A. Goulart, L. H. Mascaro, S. A. Alves. A critical view of the contributions of photoelectrochemical technology to pharmaceutical degradation, Journal of Environmental Chemical Engineering 10, 107859 (2022).
318. J. Moreira, S. Lemos, D. Coelho, L. Mascaro, G. Freschi, E. Pereira. UV-Vis Spectrophotometry Coupled to Chemometric Analysis for the Evaluation of Atrazine Photolysis and Photocatalysis, Environmental Science and Pollution Research (2021).
317. J. O. D. Malafatti, A. J. Moreira, C. R. Sciena, T. E. M. Silva, G. P. G. Freschi, E. C. Pereira, E. C. Paris. Prozac® removal promoted by HAP:Nb2O5 nanoparticles system: by‐products, mechanism, and cytotoxicity assessment, Journal of Environmental Chemical Engineering 9, (2021)
316. Eletrólito, baterias que compreendem um líquido iônico cristalino como aditivo em eletrólito e o uso do líquido iônico cristalino em baterias. Process Number: BR 10 2021 0169-7. Inventors: R. M. Barbosa, Chayene Gonçalves Anchieta, Letícia M. S. Barros, Gustavo Doubek, Thayane Carpanedo de Morais Nepel and Rubens Maciel Filho.
315. M. F. Gromboni, A. Sales, M. A. A. Rezende, J. P. Moretti, P. G. Corradini, L. H. Mascaro. Impact of agro-industrial waste on steel corrosion susceptibility in media simulating concrete pore solutions, Journal of Cleaner Production 284 (2021)
314. J. M. C. da Silva Filho, A. D. Gonçalves, F. C. Marques, J. N. de Freitas. A review on the development of metal grids for the upscaling of perovskite solar cells and modules, Solar RRL 2100865 (2021).
313. P. V. B. Santiago, C. C. Lima, J. L. Bott-Neto, P. S. Fernández, C. A. Angelucci, J. S. Garcia. Perovskite oxides as electrocatalyst for glycerol oxidation, Journal of Electroanalytical Chemistry 896, 115198 (2021).
312. K. N. Silva and E. Sitta. Oscillatory dynamics during the methanol electrooxidation reaction on Pt(111), Physical Chemistry Chemical Physics 23, 22263–22272 (2021).
311. G. Mellea, M. B. C. de Souza, P. V. B. Santiago, P. Gon Corradini, L. H. Mascaro, P. S. Fernández, E. Sitta. Glycerol electro-oxidation at Pt in alkaline media: influence of mass transport and cations, Electrochimica Acta 398, 139318 (2021).
310. J. B. S. Junior, F. L. Souza, L. Vayssieres. On the relevance of understanding and controlling the locations of dopants in hematite photoanodes for low-cost water splitting, Applied Physics Letters 119, 200501 (2021).
309. M. E. A. Ibrahim, R. A. Nome. Hydrogen peroxide disproportionation: time-resolved optical measurements of spectra, scattering and imaging combined with correlation analysis and simulations, Journal of Molecular Structure 1251 (2021).
308. A. C. Salomao, M. S. Araujo, H. L. S. Santos, M. Medina, L. H. Mascaro and M. A. S. Andrade Junior. Towards Highly Efficient Chalcopyrite Photocathodes for Water Splitting: The Use of Cocatalysts beyond Pt, Chemistry-Sustainability-Energy-Materials ChemSusChem 14, 4671-4679 (2021)
307. B. S. Rodrigues, M. Kuznetsova, S. A. A. Oliveira, I. M. Factori, P. V. B. Santiago, P. S. Fernandez and J. S. Souza. Niobate-based perovskites: Characterization, preparation, and photocatalytic properties, Chapter D Composites and Heterijunctions. Tertiary Materials, Materials Science in Photocatalysis (2021).
306. J. E. B. Vivas, I. A. Bispo, M. C. Heinrichs, J. G. M. Rocha, A. F. Nogueira. Estudo dos diferentes processos produtivos da amônia: viabilidade e perspectivas de possíveis aplicações, Livro IMAST – CAPÍTULO 9 (2021).
305. A. Liu, G. Nagamine, L. G. Bonato, D. B. Almeida, L. F. Zagonel, A. F. Nogueira, L. A. Padilha, S. T. Cundiff. Toward Engineering Intrinsic Line Widths and Line Broadening in Perovskite Nanoplatelets, ACS nano 15, 6499-65063 (2021).
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242. M. Yovanovich, A. J. da Silva, R. F. B. de Souza, V. Ussui, A. O. Neto, D. R. R. Lazar. Conversion of Methane to Methanol Using WO3/TiO2 Porous Photocatalyst. International Journal Of Electrochemical Science 16, 1-14 (2021).
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237. A. R. Q. Panesi, R. P. Silva, E. F. Cunha, I. Korkischko and E. I. Santiago. Three-dimensional CFD modeling of H2/O2 HT-PEMFC based on H3PO4-doped PBI membranes, IONICS 27, 3461–3475 (2021).
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235. J. H. Q. Palhares, Y. Beilliard, F. Alibart, E. Bonturim, D. Z. de Florio, F. C. Fonseca, D. Drouin and A. S. Ferlauto. Oxygen vacancy engineering of TaOx based resistive memories by Zr doping for improved variability and synaptic behavior, Nanotechnology 32, 405202 (2021).
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233. R. M. Antoniassi, J. Quiroz, E. C. M. Barbosa, L. S. Parreira, R. A. Isidoro, E. V. Spinacé, J. C. M. Silva and P. H. C. Camargo. Improving the electrocatalytic activities and CO tolerance of Pt NPs by incorporating TiO2 nanocubes onto carbon supports, ChemCatChem 13, 1–10 (2021).
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229. V. K. Ocampo-Restrepo, L. G. Verga and J. L. F. Da Silva. Ab initio study of the C – O bond dissociation in CO2 reduction by redox and carboxyl routes on 3d transition-metal systems, Journal of Physical Chemistry C 125, 26296–26306 (2021).
228. L. F. Rasteiro, R. A. De Sousa, L. H. Vieira, V. K. Ocampo-Restrepo, L. G. Verga, J. M. Assaf, J. L. F. Da Silva and E. M. Assaf. Insights into the alloy-support synergistic effects for the CO2 hydrogenation towards metanol on oxide-supported Ni5Ga3 catalysts: An experimental and DFT Study, Applied Catalysis B: Environmental 302, 120842 (2021).
227. J. P. A. de Mendonça, T. C. Lourenço, L. P. M. Freitas, A. A. E. Santo, G. T. Feliciano and J. L. F. Da Silva. Molecular dynamics investigation of the structural and energetic properties of CeO2-MOx(M=Gd,La,Ce,Zr) Nanoparticles, Materials Advances 2, 7759 – 7772 (2021).
226. H. Brasil, A. F. B. Bittencourt, K. C. E. S. Yokoo, P. C. D. Mendes, L. G. Verga, K.F. Andriani, R. Landers, J. L. F. Da Silva and G. P. Valença. Synthesis modificationof hydroxyapatite surface for ethanol conversion: the role of the acidic/basic sitesratio, Journal of Catalysis 404, 802-813 (2021).
225. G. F. L. Pereira, E. E. Fileti and L. J. A. Siqueira. Comparing graphite and graphene oxide supercapacitors with a constant potential model, The Journal of Physical Chemistry C 125, 2318–2326 (2021).
224. R. C. Bezerra, J. P. A. Mendonça, P. C. D. Mendes, R. R. Passos and J. L. F. Da Silva. Role of the OH-group in the adsorption properties of methanol, ethanol, and ethylene glycol on 15-atom 3d, 4d, and5dtransition-metal clusters, Physical Chemistry Chemical Physics 23, 17533–17566 (2021).
223. R. Besse, J. F. R. V. Silveira, Z. Jiang, D. West, S. Zhang and J. L. F. Da Silva. Beyond the anderson rule: importance of interfacial dipole and hybridization invan der waals heterostructures, 2D Materials 8, 041002 (2021).
222. L. C. Azevedo, G. A. Pinheiro, M. G. Quiles, J. L. F. Da Silva and R. C. Prati. Systematic investigation of error distribution in machine learning algorithms applied to the quantum-chemistry QM9 dataset using the bias and variance decomposition, Journal of Chemical Information and Modeling 9, 4210–4223 (2021).
221. A. C. Dias, M. P. Lima and J. L. F. Da Silva. Role of structural phases andoctahedra distortions in the optoelectronic and excitonic properties of CsGeX3(X=Cl,Br,I) perovskites, The Journal of Physical Chemistry C 125, 19142– 19155 (2021).
220. H. A. B. Fonseca, L. G. Verga, J. L. F. Da Silva. Ab initio study of CO2 activation on pristine and Fe-decorated WS2 nanoflakes, The Journal of Physical Chemistry A 125, 7769–7777 (2021).
219. A. F. B. Bittencourt, P. C. D. Mendes, G. P. Valença, and J. L. F. Da Silva. Acid-baseproperties of hydroxyapatite (0001) by the adsorption of probe molecules: An ab initio investigation, Physical Review Materials 5, 075003 (2021).
218. F. O. Morais, K. F. Andriani, and J. L. F. Da Silva, Investigation of the stabilitymechanisms of 8-atom binary metal clusters using DFT calculations and k-meansclustering algorithm, Journal of Chemical Information and Modeling 61, 3411-3420 (2021).
217. R. M. de Souza, T. C. Lourenço, L. J. A. Siqueira, M. Karttunen, J. L. F. Da Silva, and L. G. Dias. Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid, Journal of Molecular Liquids 338, 116648 (2021).
216. L. P. M. Freitas, A. A. E. Santo, T. C. Lourenco, J. L. F. Da Silva and G. T. Feliciano. Steric and electrostatic effects on the diffusion of CH4/CH3OH in copper-exchanged zeolites: insights from enhanced sampling molecular dynamics and free energy calculations, Langmuir 37, 26, 8014–8023 (2021).
215. K. E. A. Batista, M. D. Soares, M. G. Quiles, M. J. Piotrowski and J. L. F. Da Silva. Energy decomposition to access the stability changes induced by CO adsorption on transition-metal 13-atom clusters, Journal of Chemical Information and Modeling 5, 2294-2301 (2021).
214. T. C. Lourenço, L. G. Dias and J. L. F. Da Silva. Theoretical investigation of the Na+ transport mechanism and electrolyte performance in ionic liquids sodium-ion electrolytes, ACS Applied Energy Materials 4, 4444-4458 (2021).
213. A. C. Dias, H. Bragança, J. P. A. de Mendonça and J. L. F. Da Silva. Excitonic effects on two-dimensional transition-metal dichalcogenide monolayers: the impact on the solar cell efficiency, ACS Applied Energy Materials 4, 3265-3278 (2021).
212. B. Mounssef Jr., S. F. A. Morais, A. P. L. Batista, L. W. de Lima and A. A. C. Braga. DFT study of H2 adsorption at Cu−SSZ−13 zeolite: a cluster approach, Physical Chemistry Chemical Physics 23, 9980-9990 (2021).
211. P. Felício-Sousa, K. F. Andriani and J. L. F. Da Silva. Ab initio investigation of the role of the d-states occupation on the adsorption properties of H2, CO, CH4 and CH3OH on the Fe13, Co13, Ni13 and Cu13 clusters, Physical Chemistry Chemical Physics 23, 8739-8751 (2021).
210. J. F. R. V. Silveira, R. Besse and J. L. F. Da Silva. Stacking order effects on the electronic and optical properties of graphene/transition metal dichalcogenide Van der Waals heterostructures, ACS Applied Electronic Materials 3, 1671-1680 (2021).
209. J. Mucelini, M. G. Quiles, R. C. Prati and J. L. F. Da Silva. A correlation-based framework for insights extraction from quantum chemistry databases: the nanoclusters examples, Journal of Chemical Information and Modeling 61, 1125-1135 (2021).
208. L. G. Verga, P. C. D. Mendes, V. K. Ocampo-Restrepo and J. L. F. Da Silva. The role of site coordination on the CO2 electro-reduction pathway on stepped and defected copper surfaces, Catalysis Science and Technology 11, 2270-2781 (2021).
207. M. S. Ozório, S. Malladi, R. Besse and J. L. F. Da Silva. The role of A-cations in the polymorphic stability and optoelectronic properties of ASnI3 perovskites, Physical Chemistry Chemical Physics 23, 2286-2297 (2021).
206. P. C. D. Mendes, L. G. Verga and J. L. F. Da Silva. Ab initio screening of Pt-based transition-metal nanoalloys using descriptors derived from the adsorption and activation of CO2, Physical Chemistry Chemical Physics 23, 6029-6041 (2021).
205. A. B. Almeida, S. V. Buldyrev, A. M. Alencar and N. Giovambattista. How small is too small for the capillarity theory?, Journal of Physics Chemistry 125, 5335-5348 (2021).
204. M. P. Lima, R. Besse and J. L. F. Da Silva. Ab initio investigation of topological phase transitions induced by pressure in trilayer van der Waals structures: the example of h-BN/SnTe/h-BN, Journal of Physics: Condensed Matter 33, 025003 (2021).
203. N. A. M. S. Caturello, R. Besse, J. F. R. V. Silveira, M. P. Lima and J. L. F. Da Silva. First-principles insights into the role of edges in the binding mechanisms of Au4 clusters on MoSe2 nanofiakes, Physica E: Low-dimensional Systems and Nanostructures 126, 114472 (2021).
202. A. B. Silva, C. D. F. da Silva, F. W. S. Lucas, F. L. Souza, F. H. B. Lima. All-electrochemically synthesized tin and nickel oxide-modified hematite as photo-electrocatalyst anodes for solar-driven water splitting, Journal of Catalysis 391, 273-281 (2020).
201. J. M. C. da Silva Filho, N. F. V. Borrero, G. A. Viana, R. B. Merlo, F. C. Marques. Lead Iodide Thin Films via rf Sputtering, Crystal Growth & Design 3, 1531–1537 (2020)
200. Dispositivo eletroquímico para caracterização de eletrodos em regime dinâmico de operação. Process Number: BR 10 2020 0262-9. Inventors: André Navarro de Miranda, Gustavo Doubek, Letícia Frigerio Cremasco, Thayane Carpanedo de Morais Nepel, Chayene Gonçalves Anchieta and Rubens Maciel Filho.
199. M. Srikanth, M. S. Ozório, and Juarez L. F. Da Silva. Optical and dielectric properties of lead perovskite and iodoplumbate complexes: an ab initio study, Physical Chemistry Chemical Physics 22, 18423-18434 (2020).
198. M. S. Ozório, W. X. C. Oliveira, J. F. R. V. Silveira, A. F. Nogueira and J. L. F. Da Silva. Novel zero-dimensional lead-free bismuth based perovskites: from synthesis to structural and optoelectronic characterization, Materials Advances 1, 3439-3448 (2020).
197. G. A. Pinheiro, J. Mucelini, M. D. Soares, R. C. Prati, J. L. F. Da Silva and M. G. Quiles. Machine learning prediction of nine molecular properties based on the SMILES representation of the QM9 quantum-chemistry dataset, Journal of Physical Chemistry A 124, 9854–9866 (2020).
196. N. A. M. S. Caturello, J. F. R. V. Silveira and J. L. F. Da Silva. Ab initio insights into the stabilization and binding mechanisms of MoS2 nanofiakes supported on graphene, Physical Chemistry Chemical Physics 22, 26865-26875 (2020).
195. A. M. Sampaio, G. F. L. Pereira, M. Salanne and L. J. A. Siqueira. Comparing the performance of sulfonium and phosphonium ionic liquids as electrolytes for supercapacitors by molecular dynamics simulations, Electrochimica Acta 364, 137181 (2020).
194. T. C. Lourenço, M. Ebadi, D. Brandell, J. L. F. Da Silva and L. T. Costa. Interfacial structures in ionic liquid based ternary electrolytes for lithium-metal batteries: a molecular dynamics study, Journal of Physical Chemistry B 124, 9648-9657 (2020).
193. A. C. R. Gomes, T. M. de Souza, J. L. F. Da Silva and B. R. L. Galvão. An ab initio investigation of the adsorption properties of water on binary AlSi clusters, Physical Chemistry Chemical Physics 22, 24669-24676 (2020).
192. R. L. H. Freire, Marcelo O. Orlandi and J. L. F. Da Silva. Ab initio investigation of the role of charge transfer in the adsorption properties of H2, N2, O2, CO, NO, CO2, NO2, and CH 4 on the van der waals layered Sn3 O4 semiconductor, Physical Review Materials 4, 104002 (2020).
191. R. Costa-Amaral, A. Forhat, N. A. M. S. Caturello and J. L. F. Da Silva. Unveiling the nature of 3d, 4d, and 5d transition-metal adatoms interaction on MoS2(0001) monolayer: a DFT-D3 investigation, Surface Science 701, 121700 (2020).
190. A. P. L. Batista, A. G. S. de Oliveira-Filho and A. A. C. Braga. Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion, Theoretical Chemistry Accounts 139 (2020).
189. G. A. Pinheiro, J. L. F. Da Silva, M. D. Soares and M. G. Quiles. A graph-based clustering analysis of the QM9 dataset via SMILES descriptors, Proceedings of the 20th International Conference on Computational Science and its Applications ICCSA, 2020, Cagliari. Lecture Notes in Computer Science LNCS. New York: Springer, 2020, V. 12249, 421-433 (2020).
188. L. Cabral, V. Lopez-Richard, J. L. F. Da Silva, G. E. Marques, M. P. Lima, Y. J. Onofre, M. D. Teodoro and M. P. F. de Godoy. Insights into the nature of optically active defects of ZnO, Journal of Luminescence 227, 117536 (2020).
187. J. F. R. V. Silveira and J. L. F. Da Silva. Mixed halide lead-free double perovskite alloys for band gap engineering, ACS Applied Materials Energy 3, 7364-7371 (2020).
186. R. C. Bezerra, P. C. D. Mendes, R. R. Passos and J. L. F. Da Silva. Ab initio investigation of the role of transition-metal dopants in the adsorption properties of ethylene glycol on doped Pt(100) surfaces, Physical Chemistry Chemical Physics 22, 17646-17658 (2020).
185. H. M. Cezar, S. Canuto and K. Coutinho. DICE: a monte Carlo code for molecular simulation including the configurational bias monte Carlo Method, Journal of Chemical Information and Modeling 60, 3472-3488 (2020).
184. A. M. Sampaio and L. J. A. Siqueira. Ether-functionalized sulfonium ionic liquid and its binary mixtures with acetonitrile as electrolyte for electrochemical double layer capacitors: a molecular dynamics study, Journal of Physical Chemistry B 124, 6679-6689 (2020).
183. E. D. Vicentini, A. P. L. Batista and A. G. S. Oliveira-Filho. Computational mechanistic investigation of the Fe + CO2 → FeO + CO reaction, Physical Chemistry Chemical Physics 22, 16943-16948 (2020).
182. M. Schütz, M. Muhra, K. Freitag, C. Gemel, S. Kahlal, J.-Y. Saillard, A. C. H. Da Silva, J. L. F. Da Silva, T. F. Fässler and R. A. Fischer. Contrasting structure and bonding of a copper rich and a zinc rich intermetallic Cu/Zn cluster, Inorganic Chemistry 59, 9077-9085 (2020).
181. K. F. Andriani, J. Mucelini and J. L. F. Da Silva. Methane dehydrogenation on 3d 13-atoms transition-metal clusters – a DFT investigation, Fuels 275, 117790 (2020).
180. M. S. Ozório, K. F. Andriani and J. L. F. Da Silva. A hybrid-DFT investigation of Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO2)6 cluster, Physical Chemistry Chemical Physics 22, 14099-14108 (2020).
179. P. C. D. Mendes, V. K. Ocampo-Restrepo and J. L. F. Da Silva. Ab initio investigation of quantum size effects on the adsorption of CO2, CO, H2O, and H2 on transition-metal particles, Physical Chemistry Chemical Physics 22, 8998-9008 (2020).
178. L. Zibordi-Besse, L. G. Verga, V. K. Ocampo-Restrepo and J. L. F. Da Silva. Ab initio investigation of the formation mechanism of nano-interfaces between 3d-late transition- metals and ZrO2 nanoclusters, Physical Chemistry Chemical Physics 22, 8067-8076 (2020).
177. H. M. Cezar, S. Canuto and K. Coutinho. Understanding the absorption spectrum of mesityl oxide dye in solvents of different polarities, Journal of Molecular Liquids 307, 112924 (2020).
176. D. A. C. da Silva, A. J. P. Neto, A. M. Pascon, E. E. Fileti, L. R. C. Fonseca and H. G. Zanin. Exploring doping or vacancy-modified graphene-based electrodes for applications in asymmetric supercapacitors, Physical Chemistry Chemical Physics 22, 3906–3913 (2020).
175. P. C. D. Mendes, S. G. Justo, J. Mucelini, M. D. Soares, K. E. A. Batista, M. G. Quiles, M. J. Piotrowski and J. L. F. Da Silva. Ab initio insights into the formation mechanisms of 55-atom Pt-based core-shell nanoalloys, Journal of Physical Chemistry C 124, 1158– 1164 (2020).
174. R. M. de Souza, L. J. A. de Siqueira, M. Karttunena and L. G. Dias. Molecular dynamics simulations of polymer-ionic liquid (1-ethyl-3-methylimidazolium tetracyanoborate) ternary electrolyte for sodium and potassium ion batteries, Journal of Chemical Information and Modeling 60, 485–499 (2020).
173. K. E. A. Batista, V. K. Ocampo-Restrepo, M. D. Soares, M. G. Quiles, M. J. Piotrowski and J. L. F. Da Silva. Ab initio investigation of CO2 adsorption on 13-atom 4d clusters, Journal of Chemical Information and Modeling 60, 537–545 (2020).
172. M. S. Ozório, A. C. H. Da Silva and J. L. F. Da Silva. A hybrid density functional theory investigation of the (CeO2)6 clusters in the cationic, neutral, and anionic states, Journal of Clusters Science, 31 1213-1220 (2020).
171. A. S. Ramos, M. C. L. Santos, C. M. Godoi, L. C. de Queiroz, J. Nandenha, E. H. Fontes, W. R. Brito, M. B. Machado, A. O. Neto, R. F. B. de Souza. High CO tolerance of Pt nanoparticles synthesized by sodium borohydride in a time-domain NMR spectrometer, International Journal Of Hydrogen Energy 45, 22973-22978 (2020).
170. B. R. Matos, C. A. Goulart, B. Tosco, J. S. da Silva, R. A. Isidoro, E. I. Santiago, M. Linardi, U. Schade, L. Puskar, F. C. Fonseca, A. C. Tavares. Properties and DEFC tests of Nafion – Functionalized titanate nanotubes composite membranes prepared by melt-extrusion, Journal of Membrane Science 604, 1-7 (2020).
169. J. S. da Silva, S. G. M. Carvalho, R. P. da Silva, A. C. Tavares, U. Schade, L. Puskar, F. C. Fonseca, B. R. Matos. SAXS signature of the lamellar ordering of ionic domains of perfluorinated sulfonic-acid ionomers by electric and magnetic field-assisted casting, Royal Society Of Chemistry 22, 13764-13779 (2020).
168. J. Nandenha, Y. Yamashita, F. M. Souza, E. H. Fontes, B. L. Batista, M. C. Santos, M. Linardi, A. O. Neto. Methane activation on PdMn/C-ITO electrocatalysts using a reactor type PEMFC, Research on Chemical Intermediates 46, 4382-4402 (2020).
167. V. B. Tinti, D. Marani, A. S. Ferlauto, F. C. Fonseca, V. Esposito and D. Z. de Florio. Exsolution of nickel nanoparticles from mixed-valence metal oxides: a quantitative evaluation by magnetic measurements, Particle & Particle Systems Characterization 37, 1-7 (2020).
166. V. F. de Camargo, E. H. Fontes, J. Nandenha, R. F. B. de Souza and A. O. Neto. High activity of Pt-Rh supported on C-ITO for ethanol oxidation in alkaline medium, Research on Chemical Intermediates 46, 1555-1570 (2020).
165. F. M. Souza, R. F. B. de Souza, B. L. Batista, M. C. dos Santos, F. C. Fonseca, A. O. Neto and J. Nandenha. Methane activation at low temperature in an acidic electrolyte using PdAu/C, PdCu/C, and PdTiO2/C electrocatalysts for PEMFC, Research on Chemical Intermediates 46, 2481–2496 (2020).
164. S. G. M. Carvalho, E. N. S. Muccillo, F. M. B. Marques and R. Muccillo. Electric field-assisted sintering (gadolinia-doped ceria/alkali salts) composite membranes, Materialia 11, 100679 (2020).
163. M. C. L. Santos, C. M. Godoi, H. S. Kang, R. F. B. de Souza, A. S. Ramos, E. Antolini and A. O. Neto. Effect of Ni content in PdNi/C anode catalysts on power and methanol co-generation in alkaline direct methane fuel cell type, Journal of Colloid and Interface Science 578, 390-401 (2020).
162. L. M. S. Garcia, S. Rajak, K. Chai, C. M. Godoy, A. J. Silva, P. V. R. Gomes, E. A. Sanches, A. S. Ramos, R. F. B. De Souza, A. Duong and A. O. Neto. Conversion of methane into methanol using the [6,6′-(2,2′-Bipyridine-6,6′-Diyl) bis(1,3,5-Triazine-2,4-Diamine)] (Nitrato-O) Copper (II) complex in a solid electrolyte reactor fuel cell type, American Chemical Society – Omega 5, 16003-16009 (2020).
161. A. S. Ramos, M. C. L. Santos, C. M. Godoi, A. O. Neto and R. F. B. de Souza. Obtaining C2 and C3 products from methane using Pd/C as anode in a solid fuel cell-type electrolyte reactor, ChemCatChem 12, 4517-4521 (2020).
160. C. S. L. Alencar, A. R. N. Paiva, J. C. M. da Silva, J. M. Vaz and E. V. Spinacé. One-step synthesis of AuCu/TiO2 catalysts for CO preferential oxidation, Materials Research 23, 1-6 (2020).
159. C. M. Godoi, M. C. L. Santos, A. J. Silva, T. L. Tagomori, A. S. Ramos, R. F. B. de Souza and A. O. Neto. Methane conversion to higher value‑added product and energy co‑generation using anodes OF PdCu/C in a solid electrolyte reactor: alkaline fuel cell type monitored by differential mass spectroscopy, Research on Chemical Intermediates 47, 743–757 (2020).
158. E. H. Fontes, C. E. D. Ramos, C. A. Ottoni, R. F. B. de Souza, E. Antolini and A. O. Neto. Glycerol dehydrogenation steps on Au/C surface in alkaline medium: An in-situ ATR-FTIR approach, Renewable Energy 167, 954-959 (2020).
157. W. G. Nunes, R. Vicentini, B. G. A. Freitas, F. E. R. Oliveira, A. M.P. Marque, R. Maciel Filho, G. Doubek, L. M. Da Silva and H. Zanin. Pseudo-capacitive behavior of multi-walled carbon nanotubes decorated with nickel and manganese (hydr) oxides nanoparticles, Journal of Energy Storage 31, 101583 (2020).
156. W. G. Nunes, B. G. A. Freitas, R. M. Beraldo, R. Maciel Filho, L. M. Da Silva and H. Zanin. A rational experimental approach to identify correctly the working voltage window of aqueous-based supercapacitors, Nature Scientific Reports 10, 19195 (2020).
155. L. M. Da Silva, R. Cesar, C. M. R. Moreira, J. H. M. Santos, L. G. De Souza, B. M. Pires, R. Vicentini, W. Nunes and H. Zanin. Reviewing the fundamentals of supercapacitors and the difficulties involving the analysis of the electrochemical findings obtained for porous electrode materials, Energy Storage Materials 27, 555-590 (2020).
154. J. Fiates, Y. Zhang, L. F. M. Franco, E. J. Maginn and G. Doubek. Impact of anion shape on Li+solvation and on transport properties for lithium–air batteries: a molecular dynamics study, Physical Chemistry Chemical Physics 22, 15842-15852 (2020).
153. W. G. Nunes, B. M. Pires, F. E. R. De Oliveira, A. M. P. De Marque, L. F. Cremasco, R. Vicentini, G. Doubek, L. M. da Silva and H. Zanin. Study of the aging process of nanostructured porous carbon-based electrodes in electrochemical capacitors filled with aqueous or organic electrolytes, Journal of Energy Storage 28, 101249 (2020).
152. D. A. C. da Silva, A. J. P. Neto, A. M. Pascon, E. E. Fileti, L. R. C. Fonseca and H. Zanin. Exploring doped or vacancy-modified graphene-based electrodes for applications in asymmetric supercapacitors, Physical Chemistry Chemical Physics 22, 3906-3913 (2020).
151. V. S. Carvalho, A. N. Miranda, W. G. Nunes, L. H. Costa, A. M. Pascon, C. B. Rodella, H. Zanin and G. Doubek. Radially ordered carbon nanotubes performance for Li-O2 batteries: pre-treatment influence on capacity and discharge products, Catalysis Today 348, 299-306 (2020).
150. M. A. S. Andrade Junior, H. L. S. Santos, M. S. Araújo, A. C. Salomão and L.H Mascaro. Solution-processed chalcogenide photovoltaic thin films, Chapter IntechOpen (2020).
149. M. S. Ozório, W. X. C. Oliveira, J. F. R. V. Silveira, A. F. Nogueira and J. L. F. Da Silva. Novel zero-dimensional lead-free bismuth based perovskites: from synthesis to structural and optoelectronic characterization, Materials Advances 1, 3439 (2020).
148. R. F. Moral, J. C. Germino, L. G. Bonato, D. B. Almeida, E. M. Therezio, T. D. Z. Atvars, S. D. Stranks, R. A. Nome, A. F. Nogueira. Influence of the Vibrational Modes from the Organic Moieties in 2D Lead Halides on Excitonic Recombination and Phase Transition, Advanced Optical Materials 8, (24) 2001431 (2020).
147. C. da S. Rodrigues, C. G. P. dos Santos, R. C. C. de Miranda, E. Parma, H. Varela and R. Nagao. A numerical investigation of the effect of external resistance and applied potential on the distribution of periodicity and chaos in the anodic dissolution of nickel, Physical Chemistry Chemical Physics 22, 21823–21834, (2020).
146. R. C. Mori, R. Nagao. Da ordem ao caos: uma reorientação das ciências e da química. Química Nova na escola (impresso) 42, 337-343 (2020).
145. A. P. Gerola, E. H. Wanderlind, M. Idrees, P. Sangaletti, L. Zaramello, R. A. Nome, G. T. M. Silva, F. H. Quina, M. Tachiya, F. Nome and H. D. Fiedler. Anion binding to surfactant aggregates: AuCl4− in cationic, anionic and zwitterionic micelles, Journal of Molecular Liquids 314, 113607(2020).
144. O. Granas, A. Mocellin, E. S. Cardoso, F. Burmeister, C. Caleman, O. Björneholm and A. N. De Brito. Femtosecond fragmentation of CS2 after sulfur 1s ionization: interplay between Auger cascade decay, charge delocalization, and nuclear motion, Journal of Physics B: Atomic, Molecular and Optical Physics 53, 244007 (2020).
143. A. Calderón-Cárdenas, E. A. Paredes-Salazar, C. A. Mujica-Martinez, R. Nagao and H. Varela. Thorough analysis of the effect of temperature on the electro-oxidation of formic acid, The Journal of Physical Chemistry C, 124, 24259–24270 (2020).
142. A. Tofanello, S. Shen, F. L. Souza, L. Vayssieres. Strategies to improve the photoelctrochemical performance of hematite nanorod-based photoanodes, APL Materials 8, 040905 (2020).
141. J. M. Fonseca, L. Spessato, A. L. Cazetta, K. C. Bedin, S. A. R. Melo, F. L. Souza, V. C. Almeida. Optimization of sulfonation process for the development of carbon-based catalyst from crambe meal via response surface methodology, Energy Conversion and Management 217, 112975 (2020).
140. J. O. D. Malafatti, A. J. Moreira, C. R. Sciena, T. E. M. Silva, G. P. G. Freschi, E. C. Pereira, E. C. Paris. Prozac® removal promoted by HAP:Nb2O5 nanoparticles system: by-products, mechanism, and cytotoxicity assessment, Journal of Environmental Chemical Engineering 9, 104820 (2020).
139. F. F. Salomón, N. C. Vega, T. Parella, F. E. M Vieyra, C. D. Borsarelli, C. Longo, M. Cattaneo, N. E. Katz. Novel heteroleptic ruthenium(II) complexes with 2,2’ – bipyridines containing a series of electron-donor and electron-acceptor substituents in 4,4’ -positions: Syntheses, characterization and application as sensitizers for ZnO nanowire-based solar cells, ACS Omega 5, 8097-8107 (2020).
138. P. O. Anate, M. E. G. Posse, M. M. Vergara, F. Fagalde, J. H. M. Ortiz, F. E. M. Vieyra, C. D. Borsarelli, C. Longo, N. E. Katz. Spectroscopic, electrochemical and photophysical properties of the novel complex tetracyano-1,10-phenanthroline-5,6-dione-ruthenate(II) and its application as a sensitizer in solar cells, Inorganica Chimica Acta 512, 119903 (2020).
137. M. V. Khenkin, E. A. Katz, A. Abate, G. Bardizza, J. J. Berry, C. Brabec, F. Brunetti, V. Bulović, Q. Burlingame, A. Di Carlo, R. Cheacharoen, Y. B. Cheng, A. Colsmann, S. Cros, K. Domanski, M. Dusza, C. J. Fell, S. R. Forrest, Y. Galagan, D. Di Girolamo, M. Gratzel, A. Hagfeldt, E. von Hauff, H. Hoppe, J. Kettle, H. Kobler, M. S. Leite, S. (Frank) Liu, Y. L. Loo, J. M. Luther, C. Q. Ma, M. Madsen, M. Manceau, M. Matheron, M. McGehee, R. Meitzner, M. K. Nazeeruddin, A. F. Nogueira, Ç. Odabasi, A. Osherov, N. G. Park, M. O. Reese, F. De Rossi, M.Saliba, U. S. Schubert, H. J. Snaith, S. D. Stranks, E. Tress, P. A. Troshin, V. Turkovic, S. Veenstra, I. Visoly-Fisher, A. Walsh, T. Watson, H. Xie, R. Yildirim, S. M. Zakeeruddin, K. Zhu, M. Lira-Cantu. Consensus statement for stability assessment and reporting for perovskite photovoltaics based on ISOS procedures, Nature Energy 5, 35-49 (2020).
136. D. N. F. Muche, S. A. Carminati, A. F. Nogueira, F. L. Souza. Engineering interfacial modification on nanocrystalline hematite photoanodes: A close look into the efficiency parameters, Solar Energy Materials and Solar Cells 208, 110377 (2020).
135. T. T. A. Lucas, M. A. Melo Jr, A. L. M. Freitas, F. L. Souza, R. V. Gonçalves. Enhancing the solar water splitting activity of TiO2 nanotube-array photoanode by surface coating with La-doped SrTiO3, Solar Energy Materials and Solar Cells 208, 110428 (2020).
134. M. R. Pinto, G. F. Costa, E. G. Machado, R. Nagao. Self-organization in electrochemical synthesis as a methodology towards New materials, ChemElectroChem 7, 2979-3005 (2020).
133. J. C. Germino, R. Szostak, S. G. Motti, R. F. Moral, P. E. Marchezi, H. S. Seleghini, L. G. Bonato, F. L. de Araujo, T. D. Z. Atvars, L. M. Herz, D. Fenning, A. Hagfeldt and A. F. Nogueira. Postpassivation of multication perovskite with rubidium butyrate, ACS Photonics 8, 2282–2291 (2020).
132. J. L. Bott-Neto, M. V. F. Rodrigues, M. C. Silva, E. B. Carneiro-Neto, G. Wosiak, J. C. Mauricio, E. C. Pereira, S. J. A. Figueroa, P. S. Fernández. Versatile spectroelectrochemical cell for in situ experiments, development, applications and electrochemical behavior, ChemElectroChem 7, 4306-4313 (2020).
131. C. C. Lima, M. V. F. Rodrigues, A. F. M. Neto, C. R. Zanata, C. T. G. V. M. T. Pires, L. S. Costa, J. Solla-Gullón and P. S. Fernández. Highly active Ag/C nanoparticles containing ultra-low quantities of sub-surface Pt for the electrooxidation of glycerol in alkaline media, Applied Catalysis B: Environmental 279, 119369 (2020).
130. R. R. Guimaraes, J. M. Gonçalves, O. Björneholm, C. M. Araujo, A. N. de Brito and K. Araki. Single-atom electrocatalysts for water splitting, Methods for Electrocatalysis, 67-111 (2020).
129. G. Soffiati, J. L. Bott-Neto, V. Y. Yukuhiro, C. T. C. T. G. V. M. T. Pires, C. C. Lima, C. R. Zanata, Y. Y. Birdja, M. T. M. Koper, M. A. San-Miguel, P. S. Fernández. Electrooxidation of C4 polyols on platinum single-crystals: A computational and electrochemical study, The Journal of Physical Chemistry C 27, 14745-14751 (2020).
128. M. R. Pinto, G. B. Pereira, A. C. Queiroz and R. Nagao. Influence of the ligands in Cu(II) complexes on the oscillatory electrodeposition of Cu/Cu2O, The Journal of Physical Chemistry C 23, 12559–12568 (2020).
127. R. A. Vicente, G. H. Oliveira, P. S. Fernández, R. A. Nome. Low-frequency stimulated Raman spectroscopy measurements at electrochemical interfaces, Proceedings SPIE Optical Engineering + Applications 11497, online (2020).
126. M. A. Melo Jr, H. A. Centurion, T. T. A. Lucas, D. N. F. Muche, F. L. Souza and R. V. Goncalves. Pseudobrookite Fe2TiO5 nanoparticles loaded with earth-abundant – nanosized NiO and Co3O4 cocatalysts for photocatalytic O2 evolution via solar water splitting, ACS Applied Nano Materials 9, 9303-9317 (2020).
125. M. B. Costa, F. W. S. Lucas and L. H. Mascaro. Improvement of electrodeposited Sb2Se3 thin film photoelectroactivity by cobalt grain boundary modification, Journal of Materials Chemistry A 8, 13742-13753 (2020).
124. S. A. Carminati, B. L. Silva, J. L. Bott-Neto, M. A. Melo, M. T. Galante, P. F. Fernández, C. Longo, J. A. Bonacin and A. F. Nogueira. Hematite nanorods photoanodes decorated by cobalt hexacyanoferrate: The role of mixed oxidized states on the enhancement of photoelectrochemical performance, ACS Applied Energy Materials 10, 10097-10107 (2020).
123. M. B. C. de Souza, V. Y. Yukuhiro, R. A. Vicente, C. T. G. V. M. T. Pires, J. L. Bott-Neto and P. S. Fernández. Pb- and Bi-modified Pt electrodes toward glycerol electrooxidation in alcaline media. Activity, selectivity, and the importante of Pt atoms arrangement, ACS Catalysis 3, 2131-2137 (2020).
122. K. C. Bedin, A. L. M. Freitas, A. Tofanello, I. Rodríguez-Gutiérrez, F. L. Souza. Revealing the synergy of Sn insertion in hematite for next-generation solar water splitting nanoceramics, International Journal of Ceramic Engineering & Science 2, 204-227 (2020).
121. M. B. Costa, F. W. S. Lucas, M. Medina and L. H. Mascaro. All-electrochemically grown Sb2Se3/a-MoSx photocathodes for hydrogen production: The effect of the MoSx layer on the surface recombination and photocorrosion of Sb2Se3 films, ACS Applied Energy Materials 3, 9799-9808 (2020).
120. G. Sivakumar, D. R. Bernardo, P. E. Marchezi, A. F. Nogueira. Synthesis and characterization of vinazene end capped dipyrrolo [2,3-b:2′, 3′-e]pyrazine-2,6 (1H,5H)-dione small molecules as non-fullerene acceptors for bulk heterojunction organic solar cells, Materials Chemistry and Physics 240, 122176 (2020).
119. R. E. Beal, N. Z. Hagström, J. Barrier, A. Gold-Parker, R. Prasanna, K. A. Bush, D. Passarello, L. T. Schelhas, K. Brüning, C. J. Tassone, H-G. Steinrück, M. D. McGehee, M. F. Toney, A. F. Nogueira. Structural origins of light-induced phase segregation in organic-inorganic halide perovskite photovoltaic material, Matter 2, 207-219 (2020).
118. G. Wosiak, D. Coelho, E. B. Carneiro-Neto, E. C. Pereira and M. C. Lopes. Numerical resolving of net faradaic current in fast-scan cyclic voltammetry considering induced charging currents, Analytical Chemistry 92, 15412-15419 (2020).
117. A. J. Moreira, J. O. D. Malafatti, T. R. Giraldi, E. C. Paris, E. C. Pereira, V. R. de Mendonça, V. R. Mastelaro, G. P. G. Freschi. Prozac® photodegradation mediated by Mn-doped TiO2 nanoparticles: Evaluation of by-products and mechanisms proposal, Journal of Environmental Chemical Engineering, 8, 104543 (2020).
116. K. N. da Silva, R. Nagao, E. Sitta. Oscillatory ethylene glycol electrooxidation reaction on Pt in alkaline media: The effect of surface orientation, Electrochimica Acta 360, 136986 (2020).
115. M. T. Galante, P. V. B. Santiago, V. Y. Yukuhiro, L. A. da Silva, N. A. dos Reis, C. T. G. V. M. T. Pires, N. G. Macedo, L. S. Costa, P. S. Fernández, C. Longo. Aminopolysiloxane as Cu2O photocathode overlayer: photocorrosion inhibitor and low overpotential CO2‐to‐formate selectivity promoter, ChemCatChem 12, 859-863 (2020).
114. H. L. S. Santos, P. G. Corradini, M. Medina, L. H. Mascaro. Effect of copper addition on cobalt-molybdenum electrodeposited coatings for the hydrogen evolution reaction in alkaline médium, International Journal of Hydrogen Energy 45, 33586-33597 (2020).
113. O. Almora, D. Baran, G. C. Bazan, C. Berger, C. I. Cabrera, K. R. Catchpole, S. Erten-Ela, F. Guo, J. Hauch, A. W. Y. Ho-Baillie, T. J. Jacobsson, R. A. J. Janssen, T. Kirchartz, N. Kopidakis, Y. Li, M. A. Loi, R. R. Lunt, X. Mathew, M. D. McGehee, J. Min, D. B. Mitzi, M. K. Nazeeruddin, J. Nelson, A. F. Nogueira, U. W. Paetzold, N-G. Park, B. P. Rand, U. Rau, H. J. Snaith, E. Unger, L. Vaillant-Roca, H-L. Yip and C. J. Brabec. Device performance of emerging photovoltaic materials (Version 1), Advanced Energy Materials 11, 2002774 (2020).
112. C. D. Silva, P. G. Corradini, V. D. Colle, L. H. Mascaro, F. H. B. Lima, E. C. Pereira. Pt/Rh/Pt and Pt/Ru/Pt multilayers for the electrochemical oxidation of methanol and etanol, Electrochimica Acta 354, 136674 (2020).
111. R. Szostak, S. Sanchez, P. E. Marchezi, A. S. Marques, J. C. Silva, M. S. Holanda, A. Hagfeldt, H. C. N. Tolentino, A. F. Nogueira. Revealing the perovskite film formation using the gas quenching method by in situ GIWAXS: Morphology, properties, and device performance, Advanced Functional Materials 31, 2007473 (2020).
110. M. B. Costa, M. Medina, M. A. S. Andrade Jr, D. Coelho, L. H. Mascaro. Chapter 1 – Transition metal chalcogenides for photoelectrochemical water splitting, photoelectrochemical water splitting, Materials Research Foundations 70, 1-42 (2020).
109. K. C. Bedin, D. N. F. Muche, M. A. Melo Jr, A. L. M. Freitas, R. V. Gonçalves, F. L. Souza. Role of cocatalysts on hematite photoanodes for photoelectrocatalytic water splitting: Challenges and future perspectives, ChemCatChem 12, 3156-3169 (2020).
108. P. E. Marchezi, E. M. Therézio, R. Szostak, H. C. Loureiro, K. Brüning, A. Gold-Parker, M. A. Melo Jr, C. J. Tassone, H. C. N. Tolentino, M. F. Toney, A. F. Nogueira. Degradation mechanisms in mixed-cation and mixed-halide CsxFA1-xPb (BryI1-y)3 perovskite films under ambient conditions, Journal of Materials Chemistry A 8, 1-12 (2020).
107. L. G. Bonato, R. F. Moral, G. Nagamine, A. Aló, J. C. Germino, D. S. Silva, D. B. Almeida, L. F. Zagonel, F. Galembeck, L. A. Padilha Jr., A. F. Nogueira. Revealing the role of tin(IV) halides in the anisotropic growth of CsPbX3 perovskite nanoplates, A Journal of the German Chemical Society 59, 2-11 (2020).
106. A. A. Sutanto, R. Szostak, N. Drigo, V. I. E. Queloz, P. E. Marchezi, J. C. Germino, H. C. N. Tolentino, M. K. Nazeeruddin, A. F. Nogueira and G. Grancini. In situ analysis reveals the role of 2D perovskite in preventing thermal-induced degradation in 2D/3D perovskite interfaces, Nano Letters 5, 3992-3998 (2020).
105. J. A. Dias, M. A. S. Andrade Jr, H. L. S. Santos, M. R. Morelli and L. H. Mascaro. Lanthanum-based perovskites for catalytic oxygen evolution reaction, ChemElectroChem 7, 1-21 (2020).
104. M. A. de Araújo and L. H. Mascaro. Plasma treatment to improve the photoelectroactivity of Sb2S3 thin films in water splitting, ChemElectroChem 7, 1-6 (2020).
103. D. Coelho, J. P. R. S. Gaudêncio, S. A. Carminati, F. W. P. Ribeiro, A. F. Nogueira, L. H. Mascaro. Bi electrodeposition on WO3 photoanode to improve the photoactivity of the WO3/BiVO4 heterostructure to water splitting, Chemical Engineering Journal 399, 125836 (2020).
102. A. F. Nogueira. Shades of transparency, Nature Energy 5, 428-429 (2020).
101. J. C. Silva, F. L. Araujo, R. Szostak, P. E. Marchezi, R. F. Moral, J. N. Freitas, A. F. Nogueira. Effect of the incorporation of poly(ethylene oxide)copolymer on the stability of perovskite solar cells, Journal Materials Chemistry C 8, 9697-9706 (2020).
100. H. L. S. Santos, P. Corradini, M. Medina, J. A. Dias and L. H. Mascaro. NiMo-NiCu Inexpensive composite with high activity for hydrogen evolution reaction, ACS Applied Materials & Interfaces 12, 17492-17501 (2020).
99. M. A. de Araújo, F. W. S. Lucas, L. H. Mascaro. Effect of the electrodeposition potential on the photoelectroactivity of the SnS/Sb2S3 thin films, Journal of Solid State Electrochemistry 24, 389-399 (2020).
98. H. L. S. Santos, P. G. Corradini, M. A. S. Andrade Jr, L. H. Mascaro. CuO/ NiOx thin film –based photocathodes for photoelectrochemical water splitting, Journal of Solid State Electrochemistry 24, 1899-1908 (2020).
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95. M. K. Hossain, P, Sotelo, H, P. Sarker, M, T. Galante, A, Kormanyos, C, Longo, R, T. Macaluso, M, N. Huda, C, Janaky, and K, Rajeshwar. Rapid One-Pot Synthesis and Photoelectrochemical Properties of Copper Vanadates, Applied Energy Materials 2, 2837−2847 (2019)
94. P. Sotelo, M. Orr, M. T. Galante, M. K. Hossain, F. Firouzan, C. Longo, A. Kormanyos, H. Sarker, C. Janaky, M. N. Huda, K. Rajeshwar, and R. T. Macaluso. Role of f Electrons in the Optical and Photoelectrochemical Behavior of Ca(La1−xCex)2S4 (0 ≤ x ≤ 1), Inorganic Chemistry 7, 4553–4560 (2019)
93. M. T. Galante, P. Sotelo, M. K. Hossain, A. Vali, A. Raamann, C. Longo, R. T. Macaluso, K. Rajeshwar. Silver Oxide-Based Semiconductors for Solar Fuels Production and Environmental Remediation: a Solid-State Chemistry Approach, ChemElectroChem 6, 87 – 96 (2019)
92. R. Besse, M. P. Lima and J. L. F. Da Silva. First-principles exploration of two- dimensional transition metal dichalcogenides based on Fe-, Co-, Ni-, and Cu-groups and their van der Waals heterostructures, ACS Applied Energy Materials 2, 8491–8501 (2019).
91. A. M. Sampaio, E. E. Fileti and L. J. A. Siqueira. Atomistic study of the physical properties of sulfonium-based ionic liquids as electrolyte for supercapacitors, Journal of Molecular Liquids 296, 112065 (2019).
90. H. M. Cezar, G. G. Rondina and J. L. F. Da Silva. Thermodynamic properties of 55-atom Pt-based nanoalloys: phase changes and structural effects on the electronic properties, Journal of Chemical Physics, 151, 204301 (2019).
89. J. L. Silva, I. Unger, T. A. Matias, L. R. Franco, G. Damas, L. T. Costa, K. C. F. Toledo, T. C. R. Rocha, A. N. de Brito, C.-M. Saak, K. Coutinho, K. Araki, O. Björneholm, B. Brena and C. M. Araujo. X-ray photoelectron fingerprints of high-valence rutheniumoxo complexes along the oxidation reaction pathway in an aqueous environment, Journal of Physical Chemistry Letters 10, 7636–7643 (2019).
88. P. Felício-Sousa, J. Mucelini, L. Zibordi-Besse, K. F. Andriani, Y. Seminovski, R. C. Prati and J. L. F. Da Silva. Ab initio insights into the structural, energetics, electronic, and stability properties of mixed CenZr15-nO30 nanoclusters, Physical Chemistry Chemical Physics 21, 26637–26646, (2019).
87. V. K. Ocampo-Restrepo, L. Zibordi-Besse and J. L. F. Da Silva. Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal 13-atom clusters: the example of H2, CO, H2O, and CO2, Journal of Chemical Physics 151, 214301 (2019).
86. L. D. M. Torquato, F. A. C. Pastrianc, J. A. L. Perini, K. Irikura, A. P. L. Batista, A. G. S. de Oliveira-Filho, S. I. C. de Torresi and M. V. B, Zanonia. Relation between the nature of surface facets and the reactivity of Cu2O nanostructures anchored on TiO2NT@PDA electrodes in the photoelectrocatalytic conversion of CO2 to methanol, Applied Catalysis B: Environmental 261, 118221 (2019).
85. A. J. P. Neto and E. E. Fileti. An atomistic computational physico-chemical description of acetonitrile/tricyanomethanide based electrolytes, Journal of Molecular Liquids 292, 111439 (2019).
84. A. C. H. Da Silva, N. A. M. S. Caturello, R. Besse, M. P. Lima and J. L. F. Da Silva. Edge, size, and shape effects on WS2, WSe2, and WTe2 nanoflake stability: design principles from an ab initio investigation, Physical Chemistry Chemical Physics 21, 23076–23084 (2019).
83. E. E. Fileti and G. Colherinhas. Investigating the asymmetry in the EDL response of C60/graphene supercapacitors, Physical Chemistry Chemical Physics 21, 15362–15371 (2019).
82. G. F. L. Pereira, R. G. Pereira, M. Salanne and L. J. A. Siqueira. Molecular dynamics simulations of ether-modified phosphonium ionic liquid confined in between planar and porous graphene electrode models, Journal of Physical Chemistry C 123, 10816–10825 (2019).
81. A. P. L. Batista, A. G. S. de Oliveira-Filho and A. C. C. Braga. Unveiling the potential of scandium complexes for methane C−H bond activation: a computational study, New Journal of Chemistry 43, 12257–12263 (2019).
80. R. L. H. Freire, M. G. Masteghin, J. L. F. Da Silva and M. O. Orlandi. Sn3O4 exfoliation process investigated by density functional theory and modern scotch-tape experiment, Computational Material Science 170, 109160 (2019).
79. P. C. D. Mendes, R. Costa-Amaral, J. F. Gomes and J. L. F. Da Silva. The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(111), Pd(111) and Pt(111) surfaces: a density functional theory study within the D3 dispersion correction, Physical Chemistry Chemical Physics 21, 8434-8444 (2019).
78. C. M. O. Bastos, R. Besse, J. L. F. Da Silva and G. M. Sipahi. Ab initio investigation of structural stability and exfoliation energies in transition metal dichalcogenides based on Ti-, V-, and Mo-group elements, Physical Review Materials 3, 044002 (2019).
77. K. E. A. Batista, J. L. F. Da Silva and M. J. Piotrowski. Adsorption of CO, NO, and H2 on the PdnAu55 − n nanoclusters: a density functional theory investigation within the van der Waals D3 corrections, The Journal of Physical Chemistry C 123, 7431–7439 (2019).
76. D. Guedes-Sobrinho, W. Wang, I. P. Hamilton, J. L. F. Da Silva and L. M. Ghiringhelli. (Meta-)stability and core-shell dynamics of gold nanoclusters at finite temperature, The Journal of Physical Chemistry Letters 10, 685–692 (2019).
75. L. Cabral, F. H. Aragón, L. Villegas-Lelovsky, M. P. Lima, W. A. A. Macedo and J. L. F. Da Silva. Tuning the magnetic properties of FeCo thin films through the magnetoelastic effect induced by the Au underlayer thickness, ACS Applied Materials & Interfaces 11, 1529–1537 (2019).
74. M. P. Lima, L. Cabral, E. Margapoti, S. Mahapatra, J. L. F. Da Silva, F. Hartmann, S. Höfling, G. E. Marques and V. Lopez-Richard. Defect-induced magnetism in II-VI quantum dots, Physical Review B 99, 014424 (2019).
73. M. C. L. Santos, L. C. Nunes, L. M. G. Silva, A. S. Ramos, F. C. Fonseca, R. F. B. de Souza and A. O. Neto. Direct alkaline anion exchange membrane fuel cell to converting methane into methanol, Chemistry Select 4, 11430-11434 (2019).
72. M. Machado, L. P. R. Moraes, L. N. Rodrigues, T. S. Rodrigues and F. C. Fonseca. Lowering the sintering temperature of a SOFC by morphology control of the electrolyte powder, ECS Transactions 91, 1193-1199 (2019).
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69. C. M. S. Queiroz, A. P. Machado, A. R. N. Paiva, R. M. Antoniassi, J. M. Vaz and E. V. Spinacé. Active Pt/CeO2 catalysts prepared by an alcohol‐reduction process for low‐temperature CO‐PROX reaction, Materials for Renewable and Sustainable Energy 8, 1-8 (2019).
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67. T. Lopes, O. Beruski, A. M. Manthanwar, I. Korkischko, R. Pugliesi, M. A. Stanojev, M. L. G. Andrade, E. N. Pistikopoulos, J. Perez, F. C. Fonseca, J. R. Meneghini and A. R. Kucernak. Spatially resolved oxygen reaction, water, and temperature distribution: Experimental results as a function of flow field and implications for polymer electrolyte fuel cell operation, Applied Energy 252, 1-13 (2019).
66. G. B. Leal, D. C. L. da Silva, B. N. Watacabe, L. Ciotti, R. M. Antoniassi, R. Giudici, M. Linardi, J. M. Vaz and E. V. Spinacé. Au/TiO2 catalysts prepared by borohydride reduction for preferential CO oxidation at near-ambient temperature, Catalysis for Sustainable Energy, 6, 6-12 (2019).
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64. R. Muccillo and E. N. S. Muccillo. Improved densification and ionic conductivity in flash-sintered gamma-ray irradiated yttria-stabilized zirconia, Scripta Materialia 170, 120-123 (2019).
63. J. Nandenha, I. H. F. Nagahama, J. Y. Yamashita, E. H. Fontes, J. M. S. Ayoub, R. F. B. de Souza, F. C. Fonseca and A. O. Neto. Activation of Methane on PdZn/C Electrocatalysts in an Acidic Electrolyte at Low Temperatures, International Journal of Electrochemical Science 14, 10819-10834 (2019).
62. R. Vicentini, W. G. Nunes, L. H. Costa, L. M. da Silva, A. Pascon, P. Jackson, G. Doubek and H. Zanin. Highly stable nickel-aluminum alloy current collectors and highly defective multi-walled carbon nanotubes active material for neutral aqueous-based electrochemical capacitors, Journal of Energy Storage 23, 116-127 (2019).
61. W. G. Nunes, L. M. da Silva, R. Vicentini, B. G. A. Freitas, L. H. Costa, A. Pascon and H. Zanin. Nickel oxide nanoparticles supported onto oriented multi-walled carbon nanotube as electrodes for electrochemical capacitors, Electrochimica Acta 298, 468-483 (2019).
60. J. J. S. Teles, E. R. Faria, J. H. M. Santos, L. G. de Sousa, D. V. Franco, W. G. Nunes, H. Zanin and L. M. da Silva. Supercapacitive properties, anomalous diffusion, and porous behavior of nanostructured mixed metal oxides containing Sn, Ru, and Ir, Electrochimica Acta 295, 302-315 (2019).
59. R. Vicentini, L. M. da Silva, E. P. Cecilio Junior, T. A. Alves, W. G. Nunes and H. Zanin. How to measure and calculate equivalent series resistance of electric double-layer capacitors, Molecules 24, 24081452 (2019).
58. J. Li, G. Doubek, L. M. Brown and A. D. Taylor. Recent Advances in Metallic Glass Nanostructures: Synthesis Strategies and Electrocatalytic Applications, Advanced Materials 31, 1802120 (2019).
57. R. Vicentini, D. M. Soares, W. Nunes, B. Freitas, L. Costa, L. M. Da Silva and H. Zanin. Core-niobium pentoxide carbon-shell nanoparticles decorating multiwalled carbon nanotubes as electrode for electrochemical capacitors, Journal of Power Sources 434, 226737 (2019).
56. R. Vicentini, W. Nunes, B. G. A. Freitas, L. M. Da Silva, D. M. Soares, R. Cesar, C. B. Rodella and H. Zanin. Niobium pentoxide nanoparticles @ multi-walled carbon nanotubes and activated carbon composite material as electrodes for electrochemical capacitors, Energy Storage Materials 22, 311-322 (2019).
55. D. M. Soares, R. Vicentini, A. C. Peterlevitz, C. B. Rodella, L. M. da Silva and H. Zanin. Tungsten oxide and carbide composite synthesized by hot filament chemical deposition as electrodes in aqueous-based electrochemical capacitors, Journal of Energy Storage 26, 100905 (2019).
54. P. Sotelo, M. Moore, M. T. Galante, C. Longo, K. Rajeshwar, L. Suescun, R. Macalluso. Structure and optical properties of a new AgBiW2O8 polymorph, Polyhedron 170, 486-489 (2019).
53. C. G. P. Santos, E. G. Machado, I. Z. Kiss, R. Nagao. Investigation of the oscillatory electrodissolution of the nickel-iron alloy, The Journal Physical Chemistry C 123, 24087-24094 (2019).
52. L. Menezes, E. Parma, E. G. Machado, R. Nagao. Quasiperiodic behavior in the electrodeposition of Cu/Sn multilayers: Extraction of activation energies and wavelet analysis, Physical Chemistry Chemical Physics 21, 21057-21063 (2019).
51. C. Galuppo, J. Alvarenga, A. C. Queiroz, I. Messias, R. Nagao, C. Abbehausen. The electrosynthesis of gold(I) complexes: A clean, one-pot method, Electrochemistry Communications 110, 106620 (2019).
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49. A. Liu, L. G. Bonato, F. Sessa, D. B. Almeida, E. Isele, G. Nagamine, F. L. Zagonel, A. F. Nogueira, L. A. Padilha, S. T. Cundiff. Effect of dimensionality on the optical absorption properties of CsPbI3 perovskite nanocrystals, The Journal of Chemical Physics 151, 191103 (2019).
48. H. L. S. Santos, J. A. Dias, M. A. S. Andrade Jr., L. H. Mascaro. Chapter 1- Transition metal-based electrocatalysts for oxygen-evolution reaction beyond Ni, Co, Fe., Materials Research Forum 59, 1-36 (2019).
47. V. Y. Suzuki, N. H. de Paula, R. Gonçalves, M. S. Li, E. C. Pereira, E. Longo, F. A. La Porta. Exploring effects of microwave-assisted thermal annealing on optical properties of Zn2GeO4 nanostructured films, Materials Science and Engineering B 246, 7-12 (2019).
46. C. D. Silva, P. G. Corradini, L. H. Mascaro, S. Lemos. Using a multiway chemometric tool in the evaluation of metanol electro-oxidation mechanism, Journal of Electroanalytical Chemistry 855, 113598 (2019).
45. M. J. Paulo, R. H. D. Venancio, R. G. Freitas, E. C. Pereira, A. C. Tavares. Investigation of the electrocatalytic activity for ethanol oxidation of Pt nanoparticles modified with small amount (≤5 wt%) of CeO2, Journal of Electroanalytical Chemistry 840, 367-375 (2019).
44. J. Cai, W. Ma, L. Xu, C. Hao, M. Sun, X. Wu, F. M. Colombari, A. F. de Moura, M. C. Silva, E. B. Carneiro-Neto, E. C. Pereira, H. Kuang and C. Xu. Self-assembled gold arrays that allow rectification by nanoscale selectivity, A Journal of the German Chemical Society 58, 17418–17424 (2019).
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42. J. L. Silva, I. Unger, T. A. Matias, L. R. Franco, G. Damas, L. T. Costa, K. C. F. Toledo, T. C. R. Rocha, A. N. de Brito, C. M. Saak, K. Coutinho, K. Araki, O. Björneholm, B. Brena, M Araujo. X-ray photoelectron fingerprints of high-valence ruthenium−oxo complexes along the oxidation reaction pathway in an aqueous environment, The Journal of Physical Chemistry Letters 24, 7636–7643 (2019).
41. G. H. Oliveira, R. A. Nome. Integrating ultrafast and stochastic dynamics studies of Brownian motion in molecular systems and colloidal particles, Current Opinion in Colloid & Interface Science 44, 208-219 (2019).
40. L. A. Goulart, S. A. Alves, L. H. Mascaro. Photoelectrochemical degradation of bisphenol A using Cu doped WO3 electrodes, Journal of Electroanalytical Chemistry 839, 123-133 (2019).
39. S. A. Carminati, A. do N. Barbosa, A. L. M. de Freitas, F. L. Freire, F. L. Souza, A. F. Nogueira. Unraveling the role of single layer graphene as overlayer on hematite photoanodes, Journal of Catalysis 372, 109-118 (2019).
38. M. B. C. de Souza, R. A. Vicente, V. Y. Yukuhiro, C. T. G. Pires, W. Cheuquepán, J. L. Bott-Neto, J. Solla-Gullón, P. S. Fernández. Bi-modified Pt electrodes toward glycerol electrooxidation in alkaline solution: effects on activity and selectivity, ACS Catalysis 9, 5104-5110 (2019).
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36. R. Szostak, P. E. Marchezi, A. dos S. Marques, J. C. da Silva, M. S. de Holanda, M. M. Soares, H. C. N. Tolentino, A. F. Nogueira, Exploring the formation of formamidinium-based hybrid perovskites by antisolvent methods, in situ GIWAXS measurements during spin coating, Sustainable Energy & Fuels 3, 2287-2297 (2019).
35. A. S. Marques, R. Szostak, P. E. Marchezi, A. F. Nogueira. Perovskite solar cells based on polyaniline derivatives as hole transport materials, Journal of Physics: Energy 1, 15004 (2019).
34. M. S. de Holanda, R. Szostak, P. E. Marchezi, L. G. T. A. Duarte, J. C. Germino, T. D. Z. Atvars, A. F. Nogueira. In situ 2D perovskite formation and the impact of the 2D/3D structures on performance and stability of perovskite solar cells, Solar RRL 3, 1900199 (2019).
33. R. Szostak, J. C. Silva, S. H. Turren-Cruz, M. M. Soares, R. O. Freitas, A. Hagfeldt, H. C. N. Tolentino, A. F. Nogueira. Nanoscale mapping of chemical composition in organic-inorganic hybrid perovskite films, Science Advances 5, eaaw6619 (2019).
32. N. F. Coutinho, S. Cucatti, R. B. Merlo, J. M. C. Silva Filho, N. F. B. Villegas, F. Alvarez, A. F. Nogueira, F. C. Marques. The thermomechanical properties of thermally evaporated bismuth triiodide thin films, Scientific reports 9, 1-8 (2019).
31. V. Carravetta, A. H. de A. Gomes, S. Monti, A. Mocellin, R. R. T. Marinho, O. Björneholm, H. Ågren, A. N. de Brito. pH-dependent X-ray photoelectron chemical shifts and surface distribution of cysteine in aqueous solution, The Journal of Phisical Chemistry B 123, 3776-3785 (2019).
30. G. H. Oliveira, M. T. Galante, T. T. Martins, L. F. L. S. dos Santos, F. Ely, C. Longo, R. V. Gonçalves, S. R. Muniz, R. A. Nome. Real time single TiO2 nanoparticle monitoring of the photodegradation of methylene blue, Solar Energy 190, 239-245 (2019).
29. B. T. Kitagaki, M. R. Pinto, A. C. Queiroz, M. C. Breitkreitz, F. Rossi, R. Nagao. Multivariate statistical analysis of chemical and electrochemical oscillators for an accurate frequency selection, Physical Chemistry Chemical Physics 21, 16423-16434 (2019).
28. D. N. F. Muche, T. M. G. dos Santos, G. P. Leite, M. A. Melo Jr, R. V. Gonçalves, F. L. Souza. Tailoring hematite/FTO interfaces, New horizons for spin-coated hematite photoanodes targeting water splitting, Materials Letters 254, 218-221 (2019).
27. R. F. Moral, L. G. Bonato, J. C. Germino, W. X. C. Oliveira, R. Kamat, J. Xu, C. J. Tassone, S. D. Stranks, M. F. Toney, A. F. Nogueira. Synthesis of polycrystalline ruddlesden-popper organic lead halides and their growth dynamics, Chemistry of Materials 31, 9472-9479 (2019).
26. M. B. Costa, F. W. S. Lucas, L. H. Mascaro. Electrodeposition conditions effect Sb2Se3 thin-film properties, ChemElectroChem 6, 2937-2944 (2019).
25. M. Medina, P. G. Corradini and L. H. Mascaro. Facile one-step electrodeposition fabrication of amorphous MoS2 catalysts in titanium for hydrogen evolution reaction, Journal of the Brazilian Chemical Society 30, 2210-2218 (2019).
24. J. M. C. da Silva Filho, V. A. Ermakov, F. C. Marques . Perovskite Thin Film Synthesised from Sputtered Lead Sulphide, Scientific Reports 8, (2018)
23. P. Sotelo, M. Orr, M. Tayar Galante, M. Kabir Hossain, F. Firouzan, A. Vali, J. Li, M. Subramanian, C. Longo, K. Rajeshwar, R. T. Macaluso. Ternary rare earth sulfide CaCe2S4: Synthesis and characterization of stability, structure, and photoelectrochemical properties in aqueous media, Journal of Solid State Chemistry 262, 149–155 (2018)
22. C. Longo, M. T. Galante, R. Fitzmorris, J. Z. Zhang, S. F. R. Taylor, J. Mohapatra, J. P. Liu, L. G. T. A. Duarte, M. K. Hossain, C. Hardacre, and K. Rajeshwar. Complex Oxides Based on Silver, Bismuth, and Tungsten: Syntheses, Characterization, and Photoelectrochemical Behavior, The Journal of Physical Chemistry C 122, 13473−13480 (2018)
21. K. E. A. Batista, J. L. F. Da Silva and M. J. Piotrowski. Ab initio investigation of the role of atomic radius in the structural formation of PtnTM55-n (TM = Y, Zr, Nb, Mo, and Tc) nanoclusters, The Journal of Physical Chemistry C 122, 7444–7454 (2018).
20. J. Wessing, C. Ganesamoorthy, S. Kahlal, R. Marchal, C. Gemel, O. Cador, A. C. H. Da Silva, J. L. F. Da Silva, J.-Y. Saillard and R. A. Fischer. The Mackay-type cluster [Cu43Al12](Cp*)12: open-shell 67-electron superatom with emerging metal-like electronic structure, Angewandte Chemie International Edition 57, 14630–14634 (2018).
19. L. Zibordi-Besse, Y. Seminovski, I. Rosalino, D. Guedes-Sobrinho and J. L. F. Da Silva. Physical and chemical properties of unsupported (MO2)n clusters for M = Ti, Zr, or Ce and n = 1 −15: a density functional theory study combined with the tree-growth scheme and euclidean similarity distance algorithm, The Journal of Physical Chemistry C 122, 27702–27712 (2018).
18. J. Mucelini, R. Costa-Amaral, Y. Seminovski and J. L. F. Da Silva. Ab initio inves- tigation of the formation of ZrO2-like structures upon the adsorption of Zrn on the CeO2(111) surface, The Journal of Chemical Physics 149, 244702 (2018).
17. R. Besse, N. A. M. S. Caturello, C. M. O. Bastos, D. Guedes-Sobrinho, M. P. Lima, G. M. Sipahi and J. L. F. Da Silva. Size-induced phase evolution of MoSe2 nanoflakes revealed by density functional theory, The Journal of Physical Chemistry C 122, 20483–20488 (2018).
16. D. Meneses-Gustin, L. Cabral, M. P. Lima and J. L. F. Da Silva, E. Margapoti, S. E. Ulloa, G. E. Marques, V. Lopez-Richard. Photomodulation of transport in monolayer dichalcogenides, Physical Review B 98, 241403(R) (2018).
15. N. A. M. S. Caturello, R. Besse, A. C. H. Da Silva, D. Guedes-Sobrinho, M. P. Lima and J. L. F. Da Silva. Ab initio investigation of atomistic insights into the nanoflake formation of transition-metal dichalcogenides: the examples of MoS2, MoSe2, and MoTe2, The Journal of Physical Chemistry C 122, 27059–27069 (2018).
14. L. Cabral, F. P. Sabino, M. P. Lima, G. E. Marques, V. Lopez-Richard and J. L. F. Da Silva. Azobenzene adsorption on the MoS2(0001) surface: a density functional investigation within van der Waals corrections, The Journal of Physical Chemistry C 122, 18895–18901 (2018).
13. A. J. P. Neto and E. E. Fileti. Differential capacitance and energetic of the electrical double layer of graphene oxide supercapacitors: impact of the oxidation degree, The Journal of Physical Chemistry C 122, 21824–21832 (2018).
12. G. Colherinhas, T. Malaspina and E. E. Fileti. Storing energy in biodegradable electrochemical supercapacitors, ACS Omega 3, 13869–13875 (2018).
11. V. V. Chaban, N. A. Andreevab and E. E. Fileti. Graphene/ionic liquid ultracapacitors: does ionic size correlate with energy storage performance?, New Journal of Physics 42, 18409–18417 (2018).
10. A. B. Almeida, N. Giovambattista, S. V. Buldyrev and A. M. Alencar. Validation of capillarity theory at the nanometer scale. II: stability and rupture of water capillary bridges in contact with hydrophobic and hydrophilic surfaces, The Journal of Physical Chemistry C 122, 1556–1569 (2018).
9. A. L. G. Biancolli, D. Herranz, L. Wang, G. Stehlíková, R. Bance-Soualhi, J. Ponce-González, P. Ocón, E. A. Ticianelli, D. K. Whelligan, J. R. Varcoe and E. I. Santiago. ETFE-based anion-exchange membrane ionomer powders for alkaline membrane fuel cells: a first performance comparison of head-group chemistry, Journal of Materials Chemistry A 6, 24330-24341 (2018).
8. C. G. M. Real, R. Vicentini, W. G. Nunes, O. Vilas Boas, T. A. Alves, D. M. Soares and H. Zanin. Polyacrylonitrile and activated carbon composite for electric double layer capacitors, SAE International, 2018-36-0310 (2018).
7. R. Vicentini, W. G. Nunes, L. H. Costa, A. Pascon, L. M. da Silva, M. Baldan and H. Zanin. Environmentally friendly functionalization of porous carbon electrodes for aqueous-based electrochemical capacitors, IEEE Transactions on Nanotechnology 18, 73-82 (2018).
6. C. G. M. Real, R. Vicentini, W. G. Nunes, O. Vilas Boas, L. H. Costa, D. M. Soares and H. Zanin. Electric double layer capacitors prepared with polyvinyl alcohol and multi-walled carbon nanotubes,SAE International, 2018-36-0313 (2018).
5. R. Vicentini, L. H. Costa, W. G. Nunes, O. Vilas Boas, D. M. Soares, T. A. Alves, C. G. M. Real, C. Bueno, A. C. Peterlevitz and H. Zanin. Direct growth of mesoporous carbon on aluminum foil for supercapacitors devices, Journal of Materials Science: Materials in Electronics 29, 10573-10582 (2018).
4. W. G. Nunes, R. Vicentini, L. M. da Silva, L. H. Costa, T. Tadeu and H. Zanin. Surface and electrochemical properties of radially oriented multiwalled carbon nanotubes grown on stainless steel mesh, Journal of the Electrochemical Society 165, A3684 (2018).
3. L. M. Zimmermann, G. I. Almerindo, M. Medeiros, R. F. Affeldt, E. H. Wanderlind, A. P. Gerola, R. A. Nome, M. A. Tumelero, R. Faccio, A. A. Pasa, H. D. Fiedler and F. Nome. Toward heterogeneously catalyzed detoxification of phosphotriesters: insights from kinetics and theoretical calculations, The Journal of Physical Chemistry C 122, 25530-25538 (2018).
2. M. Higgins, F. Ely, R. C. Nome, R. A. Nome, D. P. dos Santos, H. Choi, S. Nam and M. Quevedo-Lopez. Enhanced reproducibility of planar perovskite solar cells by fullerene doping with silver nanoparticles, Journal of Applied Physics 124, 065306 (2018).
1. M. A. Santanna, W. T. Menezes, Y. V. B. Santana, M. M. Ferrer, A. F. Gouveia, A. D. Faceto, A. J. Terezo, A. J. A. Oliveira, E. Longo, R. G. Freitas, E. C. Pereira. The Effect of TiO2 nanotube morphological engineering and ZnS quantum dots on the water splitting reaction: A theoretical and experimental study, International Journal of Hydrogen Energy 43, 6838-6850 (2018).