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1. **Analysis of the host–guest complex formation involving bridged hexameric pyridinium–phenyl rings in the HexaCage6+ host in suit[3]ane: insights from dispersion-corrected DFT calculations for a nanometric mechanically interlocked device**, Parreira, R. L. T.; Caramori, G. F.; Madureira, L. M. P.; Guajardo-Maturana, R.; Rodríguez-Kessler, P. L.; Muñoz-Castro, A. [*J. Nanostruct. Chem.* **2022**, *12*, 1143-1154](https://link.springer.com/article/10.1007/s40097-022-00497-y).

2. **Development, structural, spectroscopic and in silico investigation of new complexes relevant as anti-toxoplasma metallopharmacs**, Cardoso, A. P.; Madureira, L. M. P.; Segat, B. B.; Menezes, J. N. Cargnelutti, R.; Candela, D. R.S.; Mariano, D. L.; Parreira, R. L. T.; Horn Jr, A.; Seabra, S. H.; DaMatta,R. A.; Moreira, F. F.; Moreira, R. V.; Caramori, G. F.; Fernandes, C. [*J. Mol. Struct.* **2022**, *1265*, 133380](https://www.sciencedirect.com/science/article/pii/S0022286022010365).
2. **Development, structural, spectroscopic and in silico investigation of new complexes relevant as anti-toxoplasma metallopharmacs**, Cardoso, A. P.; Madureira, L. M. P.; Segat, B. B.; Menezes, J. N. Cargnelutti, R.; Candela, D. R.S.; Mariano, D. L.; Parreira, R. L. T.; Horn Jr, A.; Seabra, S. H.; DaMatta,R. A.; Moreira, F. F.; Moreira, R. V.; Caramori, G. F.; Fernandes, C. [*J. Mol. Struct.* **2022**, *1265*, 133380](https://www.sciencedirect.com/science/article/pii/S0022286022010365).

3. **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).
3. **Analysis of structural, optical, electronic and transport properties in undoped, hydrogenated, doped and rotated pentahexoctite systems**, Ferreira, D. F. S.; Moreira, M. M.; Silva, A. S.; Madureira, L. M. P.; Beirão, A. T. M.; Miranda, I. R. S.; Silva Jr., C. A. B.; Caramori, G. F.; Del Nero, J. [*Phys. E: Low-Dimens. Syst. Nanostructures* **2022**, *144*, 115468](https://www.sciencedirect.com/science/article/pii/S1386947722002910).

4. **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).
4. **Reverse solvatochromism in a family of probes having 2,6–di–tert–butylphenolate as electron–donor and 4–nitrophenyl as electron–acceptor groups**, Melo, C. E. A.; Nicoleti, C. R.; Ferreira, M.; Santos, M. C.; Kreuz, A.; Schneider, F. S. S.; Oliboni, R. S.; Caramori, G. F.; Machado, V. G. [*Dyes Pigm.* **2022**, *203*, 110376](https://www.sciencedirect.com/science/article/pii/S0143720822002984).

5. **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).
5. **Nature of hydride and halide encapsulation in Ag8 cages: insights from the structure and interaction energy of [Ag8(X){S2P(OiPr)2}6]+ (X = H−, F−, Cl−, Br−, I−) from relativistic DFT calculations** Maturana, R. G.; Ortolan, A. O.; Rodríguez-Kessler, P. L.; Caramori, G. F.; Parreira, R. L. T.; Muñoz-Castro, A. [*Phys. Chem. Chem. Phys.* **2022**,*24*, 452-458](https://doi.org/10.1039/D1CP04249A).

6. **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).
6.

7. **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).
7. **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).

8. **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).
8. **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).

9. **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).
9. **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).

10. **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).
10. **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).

11.
11. **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).

12. **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).

13. **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).

14. **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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