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11. **Probing the potential of ureasil-poly(ethylene oxide) as a glyphosate scavenger in aqueous milieu: force-field parameterization and MD simulations**, Misturini, A.; Heinzelmann, G.; Parreira, R. L. T.; Molina, E. F.; Caramori, G. F. [*New J. Chem.* **2021**, *45*, 19831-19841](https://doi.org/10.1039/D1NJ01145F).

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12. **Designing boron and metal complexes for fluoride recognition: a computational perspective**, Orenha, R. P.; Peixoto, L. B.; Caramori, G. F.; Piotorwski, M. J.; Batista, K. E. A.; Contreras-Garcia, J.; Cardenas, C.; Morgon, N. H.; Mendizabal, F.; Parreira, R. L. T. [*Phys. Chem. Chem. Phys.* **2021**, *23*, 22768-22778](https://doi.org/10.1039/D1CP02514G).

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13. **Tracking the Role of trans–Ligands on Ruthenium–NO Bond Lability: A Computational Insight**, Orenha, R. P.; Silva, G. C. G.; Batista, A. P. L.; de Oliveira-Filho, A. G. S.; Morgon, N. H.; Silva, V. B.; Furtado, S. S.P.; Caramori, G. F.; Piotrowski,M. J.; Parreira, R. L. T. [*New J. Chem.* **2020**, *44*, 11448-11456](https://pubs.rsc.org/en/content/articlepdf/2020/NJ/D0NJ01340D?page=search).
14. **Tracking the Role of trans–Ligands on Ruthenium–NO Bond Lability: A Computational Insight**, Orenha, R. P.; Silva, G. C. G.; Batista, A. P. L.; de Oliveira-Filho, A. G. S.; Morgon, N. H.; Silva, V. B.; Furtado, S. S.P.; Caramori, G. F.; Piotrowski,M. J.; Parreira, R. L. T. [*New J. Chem.* **2020**, *44*, 11448-11456](https://pubs.rsc.org/en/content/articlepdf/2020/NJ/D0NJ01340D?page=search).

14. **Synthesis, Characterization and Photoinduced CO-Release by Manganese(I) Complexes**, Amorim, A. L.; Guerreiro, A.; Glitz, V. A.; Coimbra, D. F.; Bortoluzzi, A. J.; Caramori, G. F.; Braga, A. L.;Neves, A.; Bernardes, G. J. L.; Peralta, R. A. [*New J. Chem.* **2020**, *44*, 10892-10901](https://pubs.rsc.org/en/Content/ArticleLanding/2020/NJ/D0NJ02260H#!divAbstract).
15. **Synthesis, Characterization and Photoinduced CO-Release by Manganese(I) Complexes**, Amorim, A. L.; Guerreiro, A.; Glitz, V. A.; Coimbra, D. F.; Bortoluzzi, A. J.; Caramori, G. F.; Braga, A. L.;Neves, A.; Bernardes, G. J. L.; Peralta, R. A. [*New J. Chem.* **2020**, *44*, 10892-10901](https://pubs.rsc.org/en/Content/ArticleLanding/2020/NJ/D0NJ02260H#!divAbstract).

15. **Platinum-triggered Bond-cleavage of Pentynoyl amide and N-propargyl handles for Drug-Activation**, Oliveira, B. L.; Stenton, B. J.; Unnikrishnan, V. B.; de Almeida, C. R.; Conde, J.; Negrão, M.; Schneider, F. S. S.; Cordeiro, C.; Ferreira, M. G.; Caramori, G. F.; Domingos, J. B.; Fior, R.; Bernardes, G. J. L. [*J. Am. Chem. Soc.* **2020**, *142*, 10869-10880 (Front Cover)](https://pubs.acs.org/doi/10.1021/jacs.0c01622).
16. **Platinum-triggered Bond-cleavage of Pentynoyl amide and N-propargyl handles for Drug-Activation**, Oliveira, B. L.; Stenton, B. J.; Unnikrishnan, V. B.; de Almeida, C. R.; Conde, J.; Negrão, M.; Schneider, F. S. S.; Cordeiro, C.; Ferreira, M. G.; Caramori, G. F.; Domingos, J. B.; Fior, R.; Bernardes, G. J. L. [*J. Am. Chem. Soc.* **2020**, *142*, 10869-10880 (Front Cover)](https://pubs.acs.org/doi/10.1021/jacs.0c01622).

16. **Coordination among Bond Formation/Cleavage in a Bifunctional-Catalyzed Fast Amide Hydrolysis: Evidence for an Optimized Intramolecular N-Protonation Event**, Scorsin, L.; Affeldt, R. F.; Oliveira, B. S.; Silveira, E. V.; Ferraz, M. S.; de Souza, F. P. S.; Caramori, G. F.; Menger, F. M.; Souza, B. S.; Nome, F. [*J. Org. Chem.* **2020**, *85*, 4663-4671](https://pubs.acs.org/doi/full/10.1021/acs.joc.9b03383).
17. **Coordination among Bond Formation/Cleavage in a Bifunctional-Catalyzed Fast Amide Hydrolysis: Evidence for an Optimized Intramolecular N-Protonation Event**, Scorsin, L.; Affeldt, R. F.; Oliveira, B. S.; Silveira, E. V.; Ferraz, M. S.; de Souza, F. P. S.; Caramori, G. F.; Menger, F. M.; Souza, B. S.; Nome, F. [*J. Org. Chem.* **2020**, *85*, 4663-4671](https://pubs.acs.org/doi/full/10.1021/acs.joc.9b03383).

17. **Solvatochromism of new substituted 4-[(E)-(4-nitrophenyl)diazenyl]phenolate dyes**, de Melo, C. E. A.; Nicoleti, C. R.; Nandi, L. G.; Schneider, F. S. S.; Oliboni, R. S.; Caramori, G. F.; Machado, V. G. [*J. Mol. Liq.* **2020**, *301*, 112330](https://www.sciencedirect.com/science/article/pii/S0167732219357988).
18. **Solvatochromism of new substituted 4-[(E)-(4-nitrophenyl)diazenyl]phenolate dyes**, de Melo, C. E. A.; Nicoleti, C. R.; Nandi, L. G.; Schneider, F. S. S.; Oliboni, R. S.; Caramori, G. F.; Machado, V. G. [*J. Mol. Liq.* **2020**, *301*, 112330](https://www.sciencedirect.com/science/article/pii/S0167732219357988).

18. **The anionic recognition mechanism based on polyol and boronic acid receptors**, Orenha, R. P.; Cintra, C. H.; Peixoto, L. B.; da Silva, E. H.; Caramori, G. F.; Ortolan, A. O.; Piotrowski, M. J.; Parreira, R. L. T. [*New J. Chem.* **2020**, *44*, 5564-5571](https://pubs.rsc.org/lv/content/articlehtml/2020/nj/c9nj06200a).
19. **The anionic recognition mechanism based on polyol and boronic acid receptors**, Orenha, R. P.; Cintra, C. H.; Peixoto, L. B.; da Silva, E. H.; Caramori, G. F.; Ortolan, A. O.; Piotrowski, M. J.; Parreira, R. L. T. [*New J. Chem.* **2020**, *44*, 5564-5571](https://pubs.rsc.org/lv/content/articlehtml/2020/nj/c9nj06200a).

19. **Shedding light on the bonding situation of triangular and square heterometallic clusters: computational insight**, Coimbra, D. F.; Ortolan, A. O.; Orenha, R. P.; da Silva, V. B.; Parreira, R. L. T.; Caramori, G. F. [*New J. Chem.* **2020**, *44*, 5079-5087](https://pubs.rsc.org/lv/content/articlehtml/2020/nj/c9nj05968g).
20. **Shedding light on the bonding situation of triangular and square heterometallic clusters: computational insight**, Coimbra, D. F.; Ortolan, A. O.; Orenha, R. P.; da Silva, V. B.; Parreira, R. L. T.; Caramori, G. F. [*New J. Chem.* **2020**, *44*, 5079-5087](https://pubs.rsc.org/lv/content/articlehtml/2020/nj/c9nj05968g).

20. **How does the acidic milieu interfere in the capability of ruthenium nitrosyl complexes to release nitric oxide?**, Orenha, R. P.; Morgon, N. H.,; Contreras-García, J.; Silva, G. C. G.; Nagurniak, G. R.; Piotrowski, M. J.; Caramori, G. F.; Muñoz-Castro, A.; Parreira, R. L. T. [*New J. Chem.* **2020**, *44*, 773-779](https://pubs.rsc.org/en/content/articlehtml/2020/nj/c9nj04643g).
21. **How does the acidic milieu interfere in the capability of ruthenium nitrosyl complexes to release nitric oxide?**, Orenha, R. P.; Morgon, N. H.,; Contreras-García, J.; Silva, G. C. G.; Nagurniak, G. R.; Piotrowski, M. J.; Caramori, G. F.; Muñoz-Castro, A.; Parreira, R. L. T. [*New J. Chem.* **2020**, *44*, 773-779](https://pubs.rsc.org/en/content/articlehtml/2020/nj/c9nj04643g).


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