| Data de publicação | Data de defesa | Título | Autor(es) | Orientador(es) | Coorientador(es) |
| 2020 | - | Accurate spectroscopic properties by diffusion quantum Monte Carlo calculations | Carvalho, Cassius Marcellus Costa; Gargano, Ricardo; Martins, João Batista Lopes; Politi, José Roberto dos Santos | - | - |
| 28-Mar-2023 | - | Analysis of conformational, structural, magnetic, and electronic properties related to antioxidant activity : revisiting flavan, anthocyanidin, flavanone, flavonol, isoflavone, flavone, and flavan-3-ol | Farias, Sergio Antônio de Souza; Santana, Kauê; Martins, João Batista Lopes | Martins, João Batista Lopes | - |
| Mar-2016 | - | Chemical reactivity indices of the caffeine molecule | Almeida, Antonio L. de; Barbosa, Luane P. G.; Santos, Rebeca L.; Martins, João Batista Lopes | - | - |
| 30-Nov-2023 | - | CO2 and CO capture on the ZnO surface : a GCMC and electronic structure study | Gordijo, Júlia Silva; Rodrigues, Nailton Martins; Martins, João Batista Lopes | - | - |
| 28-Mai-2020 | - | Computational analysis of vibrational frequencies and rovibrational spectroscopic constants of hydrogen sulfide dimer using MP2 and CCSD(T) | Martins, João Batista Lopes; Quintino, Rabeshe P.; Politi, José Roberto dos Santos; Sethio, Daniel; Gargano, Ricardo; Krakab, Elfi | - | - |
| 14-Jul-2023 | - | Crystal design, antitumor activity and molecular docking of novel Palladium(II) and Gold(III) complexes with a Thiosemicarbazone ligand | Almeida, Carolane de Macêdo; Nascimento, Érica Cristina Moreno; Martins, João Batista Lopes; Mota, Tales Henrique Andrade da; Oliveira, Diêgo Madureira de; Gatto, Claudia Cristina | - | - |
| 7-Mar-2023 | - | Dithiocarbazate ligands and their Ni(II) complexes with potential biological activity : structural, antitumor and molecular docking study | Cavalcante, Cássia de Queiroz Oliveira; Mota, Tales Henrique Andrade da; Oliveira, Diêgo Madureira de; Nascimento, Érica Cristina Moreno; Martins, João Batista Lopes; Pittella-Silva, Fabio; Gatto, Claudia Cristina | - | - |
| 24-Abr-2019 | - | Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases | Sette, Camila D’Avila Braga; Cunha, Thiago Ferreira da; Kiametis, Alessandra Sofia; Martins, João Batista Lopes; Gargano, Ricardo | - | - |
| 15-Mar-2016 | - | Estudo teórico dos parâmetros de modelagem da superfície apolar do óxido de zinco | Lima, Ítalo Pimentel de; Martins, João Batista Lopes | - | - |
| 24-Out-2020 | - | IRMOF-8: theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption | Rodrigues, Nailton Martins; Dutra, José Diogo Lisboa; Martins, João Batista Lopes; Freire, Ricardo Oliveira | - | - |
| 2019 | - | Methanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite : an ONIOM study | Costa, Rogério José da; Castro, Elton Anderson Santos de; Politi, José Roberto dos Santos; Gargano, Ricardo; Martins, João Batista Lopes | - | - |
| 30-Mai-2022 | - | Organometallic gold (III) and platinum (II) complexes with thiosemicarbazone : structural behavior, anticancer activity, and molecular docking | Almeida, Carolane de Macêdo; Marcon, Pedro Henrique Salgado; Nascimento, Erica Cristina Moreno; Martins, João Batista Lopes; Chagas, Marcio A. S.; Fujimori, Mahmi; Marchi, Patrícia Gelli Feres De; França, Eduardo L.; Honorio-França, Adenilda C.; Gatto, Claudia Cristina | - | - |
| 9-Abr-2016 | - | Otimização de parâmetros de corte em cálculos periódicos DFT de ondas planas para superfícies (110) rutilo e (101) anatase do TiO2 | Vargas, Marcos R.; Castro, Elton Anderson Santos de; Politi, José Roberto S.; Martins, João Batista Lopes | - | - |
| 7-Ago-2021 | - | Removal of hydrogen sulfde from a binary mixture with methane gas, using IRMOF‑1 : a theoretical investigation | Rodrigues, Nailton Martins; Santos, Lucas J. dos; Rodrigues, Edna S. M.; Martins, João Batista Lopes | - | - |
