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Data do documentoTítuloAutor(es)
4-Jun-2021The pnictogen bond: a quantitative molecular orbital pictureSantos, Lucas de Azevedo; Hamlin, Trevor A.; Ramalho, Teodorico C.; Bickelhaupt, F. Matthias
15-Abr-2021Chalcogen bonds: hierarchical benchmark and density functional theory performance studySantos, Lucas de Azevedo; Ramalho, Teodorico C.; Hamlin, Trevor A.; Bickelhaupt, Matthias
18-Mar-2021Computational evidence for nitro derivatives of quinoline and quinoline N-oxide as low-cost alternative for the treatment of SARS-CoV-2 infectionAssis, Letícia C.; Castro, Alexandre A. de; Jesus, João P. A. de; Nepovimova, Eugenie; Kuca, Kamil; Ramalho, Teodorico C.; La Porta, Felipe A.
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-Fev-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-Mai-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-Out-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.
12-Abr-2021Hybrid materials based on magnetic iron oxides with benzothiazole derivatives: a plausible potential spectroscopy probeCorrêa, Silviana; Rosa, Isael Aparecido; Andolpho, Gustavo A.; Assis, Letícia Cristina de; Pires, Maíra dos S.; Lacerda, Lívia C. T.; Nogueira, Francisco G. E.; Cunha, Elaine F. F. da; Nepovimova, Eugenie; Kuca, Kamil; Ramalho, Teodorico C.
Abr-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-Fev-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