Electron binding energies of SO2 at the surface of a water cluster von Martins, João B. L., Cabral, Benedito J. C.

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Theoretical evaluation of the performance of IRMOFs and M-MOF-74 in the formation of 5-fluorouracil@MOF von Rodrigues, Nailton M, Martins, João B. L

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Analysis of Conformational, Structural, Magnetic, and Electronic Properties Related to Antioxidant Activity: Revisiting Flavan, Anthocyanidin, Flavanone, Flavonol, Isoflavone, Flav... von de Souza Farias, Sergio Antônio, da Costa, Kauê Santana, Martins, João B. L

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In Silico Molecular Modeling of Four New Afatinib Derived Molecules Targeting the Inhibition of the Mutated Form of BCR-ABL T315I von Rocha, Kelvyn M L, Nascimento, Érica C M, de Jesus, Rafael C C, Martins, João B L

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Modified Density Functional Dispersion Correction for Inorganic Layered MFX Compounds (M = Ca, Sr, Ba, Pb and X = Cl, Br, I) von Sethio, Daniel, Martins, João B. L, Lawson Daku, Latévi Max, Hagemann, Hans, Kraka, Elfi

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Docking and Electronic Structure of Rutin, Myricetin, and Baicalein Targeting 3CLpro von Farias, Sergio A. de S., Rocha, Kelvyn M. L., Nascimento, Érica C. M., de Jesus, Rafael do C. C., Neres, Paulo R., Martins, João B. L.

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Structural Design, Anticancer Evaluation, and Molecular Docking of Newly Synthesized Ni(II) Complexes with ONS -Donor Dithiocarbazate Ligands von Gatto, Claudia C, Cavalcante, Cássia de Q O, Lima, Francielle C, Nascimento, Érica C M, Martins, João B L, Santana, Brunna L O, Gualberto, Ana C M, Pittella-Silva, Fabio

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Ab Initio Approach to the Structure, Vibrational Properties, and Electron Binding Energies of H2S∙∙∙SO2 von Magalhães, Isaac O. M., Cabral, Benedito J. C., Martins, João B. L.

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Analysis of lowest energy transitions at TD-DFT of pyrene in vacuum and solvent von Graef, Eric L., Martins, João B. L.

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CO2 and CO Capture on the ZnO Surface: A GCMC and Electronic Structure Study von Gordijo, Julia Silva, Rodrigues, Nailton Martins, Martins, João B. L.

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Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations von Nascimento, Érica C. M, Oliva, Mónica, Świderek, Katarzyna, Martins, João B. L, Andrés, Juan

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In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure von Nascimento, Letícia A., Nascimento, Érica C. M., Martins, João B. L.

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Comparative analysis of the reactivity of anthocyanidins, leucoanthocyanidins, and flavonols using a quantum chemistry approach von de Souza Farias, Sergio Antônio, da Costa, Kauê Santana, Martins, João B. L.

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Crystal Design, Antitumor Activity and Molecular Docking of Novel Palladium(II) and Gold(III) Complexes with a Thiosemicarbazone Ligand von Almeida, Carolane M, Nascimento, Érica C M, Martins, João B L, da Mota, Tales H A, de Oliveira, Diêgo M, Gatto, Claudia C

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Theoretical Study of CH4 and CO2 Separation by IRMOFs von Mizuno, Ana Luiza Andrade, Machado, Edna da Silva, Martins, João B. L., Politi, José Roberto dos Santos, Rodrigues, Nailton Martins

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Improving the Description of the Optical Properties of Carotenoids by Tuning the Long-Range Corrected Functionals von Lima, Igo T, Prado, Andriele da S, Martins, João B. L, de Oliveira Neto, Pedro Henrique, Ceschin, Artemis M, da Cunha, Wiliam F, da Silva Filho, Demétrio A

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Removal of hydrogen sulfide from a binary mixture with methane gas, using IRMOF-1: a theoretical investigation von Rodrigues, Nailton M., dos Santos, Lucas J., Rodrigues, Edna S. M., Martins, João B. L.

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Investigation on the interaction behavior of afatinib, dasatinib, and imatinib docked to the BCR-ABL protein von Rocha, Kelvyn M. L., Nascimento, Érica C. M., Martins, João B. L.

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Effects of changing ions on the crystal design, non-covalent interactions, antimicrobial activity, and molecular docking of Cu(II) complexes with a pyridoxal-hydrazone ligand von Gatto, Claudia C, Dias, Lucas M, Paiva, Clarisse A, da Silva, Izabel C R, Freire, Daniel O, Tormena, Renata P I, Nascimento, Érica C M, Martins, João B L

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Dithiocarbazate ligands and their Ni(II) complexes with potential biological activity: Structural, antitumor and molecular docking study von Cavalcante, Cássia de Q O, da Mota, Tales H A, de Oliveira, Diêgo M, Nascimento, Érica C M, Martins, João B L, Pittella-Silva, Fabio, Gatto, Claudia C

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