João B L Martins

Scopus Author ID ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 18

Top Topics

Molecular Docking

Perovskite Solar Cells

Transition Metal

Top Venues

Journal of molecular modeling

Molecules (Basel, Switzerland)

International journal of molecular sciences

This page only lists publications with an associated author ORCID identifier.

Publications

Ana Luiza Andrade Mizuno, Edna da Silva Machado, João B L Martins, José Roberto Dos Santos Politi, Nailton Martins Rodrigues
Theoretical Study of CH 4 and CO 2 Separation by IRMOFs. ACS omega 9 (37) (2024)
Claudia C Gatto, Cássia de Q O Cavalcante, Francielle C Lima, Érica C M Nascimento, João B L Martins, Brunna L O Santana, Ana C M Gualberto, Fabio Pittella-Silva
Structural Design, Anticancer Evaluation, and Molecular Docking of Newly Synthesized Ni(II) Complexes with ONS -Donor Dithiocarbazate Ligands. Molecules (Basel, Switzerland) 29 (12) (2024)
Claudia C Gatto, Cássia de Q O Cavalcante, Francielle C Lima, Érica C M Nascimento, João B L Martins, Brunna L O Santana, Ana C M Gualberto, Fabio Pittella-Silva
Structural Design, Anticancer Evaluation, and Molecular Docking of Newly Synthesized Ni(II) Complexes with ONS -Donor Dithiocarbazate Ligands. Molecules (Basel, Switzerland) 29 (12) (2024)
Kelvyn M L Rocha, Érica C M Nascimento, Rafael C C de Jesus, João B L Martins
In Silico Molecular Modeling of Four New Afatinib Derived Molecules Targeting the Inhibition of the Mutated Form of BCR-ABL T315I. Molecules (Basel, Switzerland) 29 (17) (2024)
Julia Silva Gordijo, Nailton Martins Rodrigues, João B L Martins
CO 2 and CO Capture on the ZnO Surface: A GCMC and Electronic Structure Study. ACS omega 8 (49) (2023)
Julia Silva Gordijo, Nailton Martins Rodrigues, João B L Martins
CO 2 and CO Capture on the ZnO Surface: A GCMC and Electronic Structure Study. ACS omega 8 (49) (2023)
Sergio Antônio de Souza Farias, Kauê Santana da Costa, João B L Martins
Comparative analysis of the reactivity of anthocyanidins, leucoanthocyanidins, and flavonols using a quantum chemistry approach. Journal of molecular modeling 29 (4) (2023)
Carolane M Almeida, Érica C M Nascimento, João B L Martins, Tales Henrique Andrade da Mota, Diêgo Madureira de Oliveira, Claudia C Gatto
Crystal Design, Antitumor Activity and Molecular Docking of Novel Palladium(II) and Gold(III) Complexes with a Thiosemicarbazone Ligand. International journal of molecular sciences 24 (14) (2023)
Sergio Antônio de Souza Farias, Kauê Santana da Costa, João B L Martins
Comparative analysis of the reactivity of anthocyanidins, leucoanthocyanidins, and flavonols using a quantum chemistry approach. Journal of molecular modeling 29 (4) (2023)
Isaac O M Magalhães, Benedito J Costa Cabral, João B L Martins
Ab Initio Approach to the Structure, Vibrational Properties, and Electron Binding Energies of H 2 S∙∙∙SO 2 . Molecules (Basel, Switzerland) 28 (18) (2023)
Sergio Antônio de Souza Farias, Kauê Santana da Costa, João B L Martins
Comparative analysis of the reactivity of anthocyanidins, leucoanthocyanidins, and flavonols using a quantum chemistry approach. Journal of molecular modeling 29 (4) (2023)
Sergio A de S Farias, Kelvyn M L Rocha, Érica C M Nascimento, Rafael do C C de Jesus, Paulo R Neres, João B L Martins
Docking and Electronic Structure of Rutin, Myricetin, and Baicalein Targeting 3CLpro. International journal of molecular sciences 24 (20) (2023)
Letícia A Nascimento, Érica C M Nascimento, João B L Martins
In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure. Journal of molecular modeling 28 (9) (2022)
Nailton Martins Rodrigues, João B L Martins
Theoretical evaluation of the performance of IRMOFs and M-MOF-74 in the formation of 5-fluorouracil@MOF. RSC advances 11 (49) (2021)
Daniel Sethio, João B L Martins, Latévi Max Lawson Daku, Hans Hagemann, Elfi Kraka
Modified Density Functional Dispersion Correction for Inorganic Layered MFX Compounds (M = Ca, Sr, Ba, Pb and X = Cl, Br, I). The journal of physical chemistry. A 124 (8) (2020)
Marcos Dos Reis Vargas, Elton A S de Castro, José R Dos S Politi, Ricardo Gargano, João B L Martins
BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals. Journal of molecular modeling 25 (5) (2019)
Eric L Graef, João B L Martins
Analysis of lowest energy transitions at TD-DFT of pyrene in vacuum and solvent. Journal of molecular modeling 25 (7) (2019)
Érica C M Nascimento, Mónica Oliva, Katarzyna Świderek, João B L Martins, Juan Andrés
Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations. Journal of chemical information and modeling 57 (4) (2017)