QSTR Modeling to Find Relevant DFT Descriptors Related to the Toxicity of Carbamates
Acosta-Jiménez, Emma H., Zárate-Hernández, Luis A., Camacho-Mendoza, Rosa L., González-Montiel, Simplicio, Alvarado-Rodríguez, José G., Gómez-Castro, Carlos Z., Pescador-Rojas, Miriam, Meneses-Viveros, Amilcar, Cruz-Borbolla, Julián
Published in Molecules (Basel, Switzerland) (28.08.2022)
Published in Molecules (Basel, Switzerland) (28.08.2022)
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Journal Article
The chemical reactivity and QSPR of organic compounds applied to dye-sensitized solar cells using DFT
Zárate Hernández, Luis A., Camacho-Mendoza, Rosa L., González-Montiel, Simplicio, Cruz-Borbolla, Julián
Published in Journal of molecular graphics & modelling (01.05.2021)
Published in Journal of molecular graphics & modelling (01.05.2021)
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Journal Article
Conceptual DFT, machine learning and molecular docking as tools for predicting LD50 toxicity of organothiophosphates
Rangel-Peña, Uriel J., Zárate-Hernández, Luis A., Camacho-Mendoza, Rosa L., Gómez-Castro, Carlos Z., González-Montiel, Simplicio, Pescador-Rojas, Miriam, Meneses-Viveros, Amilcar, Cruz-Borbolla, Julián
Published in Journal of molecular modeling (01.07.2023)
Published in Journal of molecular modeling (01.07.2023)
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Journal Article
The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives
Ramírez-Martínez, Cinthia, Zárate-Hernández, Luis A., Camacho-Mendoza, Rosa L., González-Montiel, Simplicio, Meneses-Viveros, Amilcar, Cruz-Borbolla, Julián
Published in Computational and theoretical chemistry (01.08.2023)
Published in Computational and theoretical chemistry (01.08.2023)
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Journal Article
On the interaction of anisole and thioanisole derivatives with gold clusters studied by DFT
Camacho-Mendoza, Rosa L., Zárate-Hernández, Luis A., Vásquez-Pérez, José M., Cruz-Borbolla, Julián, Alvarado-Rodríguez, José G., Thangarasu, Pandiyan
Published in Computational and theoretical chemistry (15.02.2018)
Published in Computational and theoretical chemistry (15.02.2018)
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Journal Article
Conceptual DFT, machine learning and molecular docking as tools for predicting LD 50 toxicity of organothiophosphates
Rangel-Peña, Uriel J, Zárate-Hernández, Luis A, Camacho-Mendoza, Rosa L, Gómez-Castro, Carlos Z, González-Montiel, Simplicio, Pescador-Rojas, Miriam, Meneses-Viveros, Amilcar, Cruz-Borbolla, Julián
Published in Journal of molecular modeling (28.06.2023)
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Published in Journal of molecular modeling (28.06.2023)
Journal Article