Published articles:

[1]	G. C. Rodrigues, M. V. Barrinuevo, M. A. San-Miguel, and C. Abbehausen. Unraveling ligand exchange reactions in linear neutral Au(i) and Cu(i) N-heterocyclic carbene complexes for biological applications. New Journal of Chemistry, 2040:2047, 2024. [ bib \| DOI \| http ]
[2]	L. Cabral, E. R. Leite, E. Longo, M. A. San-Miguel, E. Z. da Silva, and J. Andrés. Disentangling the Effects of Laser and Electron Irradiation on AgX (X = Cl, Br, and I): Insights from Quantum Chemical Calculations. Nano Letters, 3021:3027, 2024. [ bib \| DOI \| http ]
[3	A. O. Andrade, L. S. Lacerda, M. M. Lage, S. K. Sharma, M. E. da Costa, O. C. Alves, E. C. Santos, C. C. dos Santos, A. S. de Menezes, M. A. San-Miguel, F. M. Filho, E. Longo, and M. A. Almeida. Enhanced photocatalytic activity of BiOBr/ZnWO₄ heterojunction: A combined experimental and DFT-based theoretical approach. Optical Materials, 113701, 2023. [ bib \| DOI \| http ]
[4]	G. Soffiati, V. Y. Yukuhiro, S. P. Raju, M. B. de Souza, L. Marquezini, E. Z. da Silva, P. S. Fernández, and M. A. San-Miguel. Electro-Oxidation of Polyols on Bi-Modified Pt in Acidic Media (HClO₄). Understanding Activity and Selectivity Trends. The European Society Journal for Catalysis, e202300252, 2023. [ bib \| DOI \| http ]
[5]	F. Lipsky, L. S. Lacerda, L. Gracia, B. G. Foschiani, M. Assis, M. Oliva, E. Longo, J. Andrés, and M. A. San-Miguel. A Tale of Reactive Oxygen Species on the Ag₃PO₄(110) Surface . The Journal of Physical Chemistry C, 127(48):23235--23245, 2023. [ bib \| DOI \| http ]
[6]	G. F. Teixeira, H. S. Seleghini, W. B. Bastos, N. Jacomaci, B. Stojadinović, Z. Dohčević-Mitrović, F. Colmatti, M. A. San-Miguel, E. Longo, and M. A. Zaghete. On the coexistence of ferroelectric and antiferroelectric polymorphs in NaNbO₃ fibers at room temperature. Journal of Materials Chemistry C, 5524:5533, 2023. [ bib \| DOI \| http ]
[7]	L. S. Lacerda, E. Longo, J. Andrés, and M. A. San-Miguel. Electronic structure, Photocatalysis, Semiconductors, DFT, Biocide. Journal of Solid State Chemistry, 305:122670, 2022. [ bib \| DOI \| http ]
[8]	M.G. V. Barrionuevo, J. Andrés, and M. A. San-Miguel. A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction. Frontiers in Chemistry, 10, 2022. [ bib \| DOI \| http ]
[9]	A. F. Gouveia, G. V. Bellucci, L. K. Ribeira, M. Assis, I. L. Rosa, E. Longo, J. Andrés, and M. A. San-Miguel. Surfactant effects in the morphology and the photocatalytic activity of the BaMoO₄ crystals. Eclética Química, 47(1SI):80--89, 2022. [ bib \| DOI \| http ]
[10]	O. M. Bueno, M. A. San-Miguel, C. A. Bertran, E. Zacarias, and J. H. Lopes. Unveiling the mechanism of the triethyl phosphate hydrolysis reaction in the synthesis of the sol-gel-derived 58S bioactive glass.. Materials Today Chemistry, 24:100929, 2022. [ bib \| DOI \| http ]
[11]	L. Cabral, J. Andrés, E. Longo, M. A. San-Miguel, and E. Z. da Silva. Formation of Metallic Ag on AgBr by Femtosecond Laser Irradiation. Physchem, 2:179--190, 2022. [ bib \| DOI \| http ]
[12]	l. S. Lacerda, and M. A. San-Miguel. Unraveling the MnMoO₄ polymorphism: a comprehensive DFT investigation of α, β, and ω phases. Journal of Materials Science, 5810179--101963, 2022. [ bib \| DOI \| http ]
[13]	K. N. da Silva, G. Soffiati, E. Z da Silva, M. A. San-Miguel, and E. Sitta. Using the site-knockout strategy to understand the low activity of the nitrate electro-reduction reaction on Pt(111). New Journal of Chemistry, 46(25):12132--12138, 2022. [ bib \| DOI \| http ]
[14]	J. Santiago, J. de Faria, M. A. San-Miguel, and M. A. Bernal. A TD-DFT-Based Study on the Attack of the OH· Radical on a Guanine Nucleotide. International Journal of Molecular Sciences, 23(17):10007, 2022. [ bib \| DOI \| http ]
[15]	P. F. Pereira, C. C. de Foggi, A. F. Gouveia, I. M. Pinatti, L. A. Cabral, E. Guillamon, I. Sorribes, M. A. San-Miguel, C. E. Vergani, A. Zirpoli, E. Z. Silva, L. S. Cavalcante, R. Llusar, E. Longo, and J. Andrés. Disclosing the Biocide Activity of α-Ag_2−2xCu_xWO₄ (0 ≤ x ≤ 0.16) Solid Solutions. International Journal of Molecular Sciences, 23(18):10589, 2022. [ bib \| DOI \| http ]
[16]	A. F. Gouveia, M. Assis, L. K. Ribeiro, A. E. B. Lima, E. O. Gomes, D. Souza, Y. G. Galvão, I. L. V. Rosa, G. E. da Luz, E. Guillamón, E. Longo, J. Andrés,and M. A. San-Miguel. Photoluminescence emissions of Ca_1−xWO₄:xEu3+: Bridging between experiment and DFT calculations. Journal of Rare Earths, 40(10):1527--1534, 2022. [ bib \| DOI \| http ]
[17]	A. F. Gouveia, R. A. Roca, N. G. Macedo, L. S. Cavalcante, E. Longo, M. A. San-Miguel, A. Altomare; G. S. da Silva, and J. Andrés. *Ag₂WO₄ as a multifunctional material: Fundamentals and progress of an extraordinarily versatile semiconductor*. Journal of Materials Research and Technology, 21:4023-4051, 2022. [ bib \| DOI \| http ]
[18]	O. V. M. Bueno, M. A. San-Miguel, and E. Z. da Silva. Ethanol Oxidation Reaction Mechanism on Gold Nanowires from Density Functional Theory. ChemPhysChem, 24(6):e202200723, 2022. [ bib \| DOI \| http ]
[19]	A. Gouveia, G. B. Bellucci, L. K. Ribeiro, M. Assis, I. Rosa, E. Longo, J. Andres, and M. A. San-Miguel. Surfactant effects in the morphology and the photocatalytic activity of the BaMoO₄ crystals. Eclética Química Journal, 47, 2022. [ bib \| DOI \| http ]
[20]	K. N. da Silva, G. Soffiati, EE. Z. da Silva, M. A. San-Miguel, and E. Sitta. Using the site-knockout strategy to understand the low activity of the nitrate electro-reduction reaction on Pt(111). New Journal of Chemistry, 46(25), 12132-12138, 2022. [ bib \| DOI \| http ]
[21]	M. V. F. Barrionuevo, J. Andrés, and M. A. San-Miguel. A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction. Frontiers in Chemistry, 10, 2296-2646, 2022. [ bib \| DOI \| http ]
[22]	O. V. M. Burno, J. J. Benitez, and M. A. San-Miguel. 9 - Computational design of cutin derivative bio-materials from fatty acids. Green Chemistry and Computational Chemistry, 215-243, 2022. [ bib \| DOI \| http ]
[23]	L. H. S. Lacerda, E. Longo, J. Andrés, and M. A. San-Miguel. A diagnosis approach for semiconductor properties evaluation from ab initio calculations: Ag-based materials investigation. Journal of Solid State Chemistry, 305, 122670, 2022. [ bib \| DOI \| http ]
[24]	L. H. S. Lacerda, and M. A. San-Miguel. DFT approaches unraveling the surface and morphological properties of MnMoO₄. Applied Surface Science, 567, 150882, 2021. [ bib \| DOI \| http ]
[25]	L. K. Ribeiro, M. Assis, L. R. Lima, D. Coelho, M. O. Gonçalves, R. S. Paiva, L. N. Moraes, L. F. Almeida, F. Lipsky, M. A. San-Miguel, L. H. Mascaro, R. M. Grotto, C. P. Sousa, I. L. V. Rosa, S. A. Cruz, J. Andrés, and E. Longo. Bioactive Ag₃PO₄/Polypropylene Composites for Inactivation of SARS-CoV-2 and Other Important Public Health Pathogens. The Journal of Physical Chemistry, 125 (38), 10866-10875, 2021. [ bib \| DOI \| http ]
[26]	R. Añez, L. Cabral, L. E. Z. da Silva, E. Longo, J. Andrés, and M. A. San-Miguel. Unveiling the Ag-Bi miscibility at the atomic level: A theoretical insight. Computational Materials Science, 197, 110612, 2021. [ bib \| DOI \| http ]
[27]	L. Menezes, L. H. S. Lacerda, and M. A. San-Miguel. Funcionais de troca e correlação no estudo do LaMnO₃. ANAIS DO XXI SIMPóSIO BRASILEIRO DE QUIMICA TEóRICA, 1, 2021. [ bib \| http ]
[28]	G. H. F. Candido, M. V. F. Barrionuevo, and M. A. San-Miguel. Escaneamento de potenciais sítios catalíticos em nanopartículas de Pt 13–n Ni n (n = 0, 3, 6, 9, 13) para a reação de deslocamento gás-d’água. ANAIS DO XXI SIMPóSIO BRASILEIRO DE QUIMICA TEóRICA, 1, 2021. [ bib \| http ]
[29]	N. G. Macedo, T. R. Machado, R. A. Roca, M. de Assis, C. C. Foggi, V. Puerto-Belda, G. Mínguez-Vega, A. R. Pinheiro, M. A. San-Miguel, E. Cordoncillo, H. B. Mir, J. Andrés, and E. Longo. Unveiling the Ag-Bi miscibility at the atomic level: A theoretical insight. Sociedade Brasileira de Pesquisa em Materiais - SBPMat, 2021. [ bib \| http ]
[30]	L. L. Ribeiro, M. Assis, L. R. Lima, D. Coelho, M. O. Gonçalves, R. S. Paiva, L. N. Moraes, L. F. Almeida, F. Lipsky, and M. A. San-Miguel. Bioactive Ag_₃PO_₄/Polypropylene Composites for Inactivation of SARS-CoV-2 and Other Important Public Health Pathogens. Theo Journal of Physical Chemistry B, 125 (38), 10866-10875, 2021. [ bib \| DOI \| http ]
[31]	Y. Dezotti, M. V. F. Barrionuevo, I. F. Silva, M. A. Ribeiro, R. Añez, H. O. Stumpf, M. A. San-Miguel, and W. P. Barros. Experimental and theoretical studies of a pyridylvinyl(benzoate) based coordination polymer structure. CrystEngComm, 23 (46), 8139-8149, 2021. [ bib \| DOI \| http ]
[32]	L. H. L. da Silveira, M. A. San-Miguel, and S. R. Lazaro. Surface and morphological studies of LiNbO₃: p-type semiconductivity on stoichiometric surfaces. New Journal of Chemistry, 45 (36), 16594-16605, 2021. [ bib \| DOI \| http ]
[33]	M. Assis, C. C. de Foggi, V. Teodoro, J. P. de Campos da Costa, C. E. Silva, T. Robeldo, P. F. Caperucci, C. E. Vergani, R. C. Borra, I. Sorribes, A. F. Gouveia, M. A. San-Miguel, J. Andrés, and E. Longo. Surface-dependent photocatalytic and biological activities of Ag2CrO4: Integration of experiment and simulation. Applied Surface Science, 545:148964, 2021. [ bib \| DOI \| http ]
[34]	A. F. Gouveia, L. Gracia, E. Longo, M. A. San-Miguel, and J. Andrés. Modulating the properties of multifunctional semiconductors by means of morphology: Theory meets experiments. Computational Materials Science, 188:110217, 2021. [ bib \| DOI \| http ]
[35]	O. M. V. M. Bueno, C. L. Herrera, C. A. Bertran, M. A. San-Miguel, and J. H. Lopes. An experimental and theoretical approach on stability towards hydrolysis of triethyl phosphate and its effects on the microstructure of sol-gel-derived bioactive silicate glass. Materials Science and Engineering: C, 120:111759, 2021. [ bib \| DOI \| http ]
[36]	P.B. de Sousa, A.F. Gouveia, J.C. Sczancoski, I.C. Nogueira, E. Longo, M.A. San-Miguel, and L.S. Cavalcante. Electronic structure, optical and sonophotocatalytic properties of spindle-like CaWO₄ microcrystals synthesized by the sonochemical method. Journal of Alloys and Compounds, 855:157377, 2021. [ bib \| DOI \|
[37]	M. M. Teixeira, A. F. Gouveia, A. G. de Sousa, L. F. da Silva, R. C. de Oliveira, M. A. San-Miguel, M. S. Li, and E. Longo. Unraveling the Photoluminescence Properties of the Sr₁₀V₆O₂₅ Structure through Experimental and Theoretical Analyses. The Journal of Physical Chemistry C, 124(27):14446--14458, 2020. [ bib \| DOI \| arXiv \| http ]
[38]	M.D. Penha, A.F. Gouveia, M.M. Teixeira, R.C. de Oliveira, M. Assis, J.R. Sambrano, F. Yokaichya, C.C. Santos, R.F. Gonçalves, M. Siu Li, M.A. San-Miguel, J. Andrés, and E. Longo. Structure, optical properties, and photocatalytic activity of α-Ag₂W_0.75Mo_0.25O₄. Materials Research Bulletin, 132:111011, 2020. [ bib \| DOI \| http ]
[39]	J. P. de Campos da Costa, M. Assis, V. Teodoro, A. Rodrigues, C. C. de Foggi, M. A. San-Miguel, J. P. P. do Carmo, J. Andrés, and E. Longo. Electron beam irradiation for the formation of thick Ag film on Ag₃PO₄. RSC Adv., 10:21745--21753, 2020. [ bib \| DOI \| http ]
[40]	G. Soffiati, J. L. Bott-Neto, V. Y. Yukuhiro, C. T. Pires, C. C. Lima, C. R. Zanata, Y. Y. Birdja, M. T. M. Koper, M. A. San-Miguel, and P. S. Fernández. Electrooxidation of C4 Polyols on Platinum Single-Crystals: A Computational and Electrochemical Study. The Journal of Physical Chemistry C, 124(27):14745--14751, 2020. [ bib \| DOI \| arXiv \| http ]
[41]	F. Lipsky, L. H. Lacerda, S. R. de Lazaro, E. Longo, J. Andrés, and M. A. San-Miguel. Unraveling the relationship between exposed surfaces and the photocatalytic activity of Ag₃PO₄: an in-depth theoretical investigation. RSC Adv., 10:30640--30649, 2020. [ bib \| DOI \| http ]
[42]	O. V. M. Bueno, J. J. Benítez, and M. A. San-Miguel. Elucidating esterification reaction during deposition of cutin monomers from classical molecular dynamics simulations. Journal of Molecular Modeling, 26(10):280, Sep 2020. [ bib \| DOI \| http ]
[43]	O. V. M. Bueno, J. J. Benítez, and M. A. San-Miguel. Understanding segregation processes in SAMs formed by mixtures of hydroxylated and non-hydroxylated fatty acids. RSC Adv., 9:39252--39263, 2019. [ bib \| DOI \| http ]
[44]	B. F. Zornio, E. Z. da Silva, and M. A. San-Miguel. Exploring from ab initio calculations the structural and electronic properties of supported metal linear atomic chains on the NiAl (110) surface. Theoretical Chemistry Accounts, 136(5):63, Apr 2017. [ bib \| DOI \| http ]
[45]	G. M. Faccin, M. A. San-Miguel, J. Andres, E. Longo, and E. Z. da Silva. Computational Modeling for the Ag Nanoparticle Coalescence Process: A Case of Surface Plasmon Resonance. The Journal of Physical Chemistry C, 121(12):7030--7036, 2017. [ bib \| DOI \| arXiv \| http ]
[46]	J. Benítez, J. A. Heredia-Guerrero, M. A. San-Miguel, and H. C. Galloway. Packing Defects in Fatty Amine Self-Assembled Monolayers on Mica as Revealed from AFM Techniques. The Journal of Physical Chemistry B, 122(2):493--499, 2018. PMID: 28574708. [ bib \| DOI \| arXiv \| http ]
[47]	J. Andrés, A. F. Gouveia, L. Gracia, E. Longo, G. M. Faccin, E. Z. da Silva, D. H. Pereira, and M. A. San‐Miguel. Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first‐principles calculations. International Journal of Quantum Chemistry, 118(9):e25551, 2016. [ bib \| DOI \| http ]
[48]	M. A. San-Miguel, E. Z. da Silva, S. M. Zanetti, M. Cilense, M. T. Fabbro, L. Gracia, J. Andrés, and E. Longo. in situ growth of ag nanoparticles on α-ag₂wo₄ under electron irradiation: probing the physical principles. Nanotechnology, 27(22):e225703, Apr 2016. [ bib ]
[49]	W. Pereira, J. Andres, L. Gracia, M. A. San-Miguel, E. Z. da Silva, E. Longo, and V. M. Longo. Elucidating the real-time Ag nanoparticle growth on [small alpha]-Ag₂WO₄ during electron beam irradiation: experimental evidence and theoretical insights. Physical Chemistry Chemical Physics, 17:5352--5359, 2015. [ bib \| DOI \| http ]
[50]	M. A. San-Miguel, E. P. M. Amorim, and E. Z. da Silva. NiAl(110) Surface as a Template for Growing Transition Metal Linear Atomic Chains: A DFT Investigation. The Journal of Physical Chemistry C, 119(5):2456--2461, 2015. [ bib \| DOI \| arXiv \| http ]