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Issue DateTitleAuthor(s)
15-Apr-2021Chalcogen bonds: hierarchical benchmark and density functional theory performance studySantos, Lucas de Azevedo; Ramalho, Teodorico C.; Hamlin, Trevor A.; Bickelhaupt, Matthias
16-Jul-2021Investigating an efficient and accurate protocol for sampling structures from molecular dynamics simulations: a close look by different wavelet familiesGonçalves, Mateus A.; G. Júnior, Arismar M.; Cunha, Elaine F. F. da; Ramalho, Teodorico C.
17-Feb-2021A quantitative molecular orbital perspective of the chalcogen bondSantos, Lucas de Azevedo; Van der Lubbe, Stephanie C. C.; Hamlin, Trevor A.; Ramalho, Teodorico C.; Bickelhaupt, F. Matthias
15-May-2021Selective visible-light-driven toxicity breakdown of nerve agent simulant methyl paraoxon over a photoactive nanofabricGabriel Filho, José B.; Bruziquesi, Carlos G. O.; Rios, Regiane D. F.; Castro, Alexandre A.; Victória, Henrique F. V.; Krambrock, Klaus; Mansur, Alexandra A. P.; Mansur, Herman S.; Siniterra, Ruben D.; Ramalho, Teodorico C.; Pereira, Márcio C.; Oliveira, Luiz C. A.
16-Oct-2021Doping effect of Cu (II) in the adsorption of CrO42- by the Fe3O4 (111) surface: a theoretical studyPires, Maíra S.; Silva, Telles C.; Lacerda, Lívia C.T.; Castro, Alexandre A. de; Corrêa, Silviana; Oliveira, Igor S. S. de; Vaiss, Viviane S.; Nogueira, Francisco G. E.; Ramalho, Teodorico C.
Apr-2021Cathepsin K inhibitors based on 2-amino-1,3,4-oxadiazole derivativesGontijo, Talita B.; Lima, Patrícia S.; Icimoto, Marcelo Y.; Neves, Raquel Leão; Alvarenga, Érika C. de; Carmona, Adriana K.; Castro, Alexandre A. de; Ramalho, Teodorico C.; Silva Júnior, Eufrânio N. da; Freitas, Rossimiriam P. de
17-Feb-2021A quantitative MO perspective of the chalcogen bondSantos, Lucas de Azevedo; Van der Lubbe, Stephanie C. C.; Hamlin, Trevor A.; Ramalho, Teodorico C.; Bickelhaupt, Matthias
1-Apr-2021Magnetic photocatalysts from δ-FeOOH and TiO2 and application in reactions for degradation of methylene blue and paracetamol with UV-C and sunlightMoura, Stéfany G. de; Dauzakier, Ligiane C. L.; Pereira, Leydiane O.; Ramalho, Teodorico C.; Oliveira, Luiz C. A. de; Magalhães, Fabiano
13-Aug-2021Bulk and surface theoretical investigation of Nb-doped δ-FeOOH as a promising bifunctional catalystLacerda, Lívia C. T.; Pires, Maíra S.; Oliveira, Igor S. S.; Silva, Telles C.; Castro, Alexandre Alves de; Corrêa, Silviana; Vaiss, Viviane S.; Ramalho, Teodorico C.
2021Controversies about hydrogen bonds in water molecules on the influence of high magnetic fields: implications on structural and electronic parametersToledo, Evelyn J. L.; Ramalho, Teodorico C.