Computational exploration of the anion exchange on the basal surface of layered double hydroxides by molecular dynamics von Tavares, Sergio R., Haddad, Juliana F.S., Ivo R. Moraes, Pedro, Leitão, Alexandre A.

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DFT simulations of dissociative chemisorption of sulfur-, nitrogen- and oxygen-containing molecules on mixed oxides with Mg, Al and Zn von Fonseca, Carla G., Silva, Bruna Nádia N., Haddad, Juliana F.S., Lima, Larissa L., Moraes, Pedro Ivo R., Vaiss, Viviane S., Antunes, Florence P.N., Souza, Wladmir F., Chiaro, Sandra S.X., Leitão, Alexandre A.

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DFT calculations for structural prediction and applications of intercalated lamellar compounds von Tavares, Sérgio R, Vaiss, Viviane S, Antunes, Florence P. Novais, Fonseca, Carla G, Nangoi, Inna M, Moraes, Pedro Ivo R, Soares, Carla V, Haddad, Juliana F. S, Lima, Larissa L, Silva, Bruna N. N, Leitão, Alexandre A

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