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Mechanosynthesis of Photochromic Oligophenyleneimines: Optical, Electrochemical and Theoretical Studies.
Molecules. 2019 Feb 28;24(5):849. doi: 10.3390/molecules24050849.
Molecules. 2019.
PMID: 30823371
Free PMC article.
QSTR Modeling to Find Relevant DFT Descriptors Related to the Toxicity of Carbamates.
Acosta-Jiménez EH, Zárate-Hernández LA, Camacho-Mendoza RL, González-Montiel S, Alvarado-Rodríguez JG, Gómez-Castro CZ, Pescador-Rojas M, Meneses-Viveros A, Cruz-Borbolla J.
Acosta-Jiménez EH, et al. Among authors: zarate hernandez la.
Molecules. 2022 Aug 28;27(17):5530. doi: 10.3390/molecules27175530.
Molecules. 2022.
PMID: 36080298
Free PMC article.
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Assessment of Simultaneous Global Optimization of Geometry and Total Spin of Small Iron Clusters.
Zárate-Hernández LÁ, Vásquez-Pérez JM, Cruz-Borbolla J.
Zárate-Hernández LÁ, et al.
J Chem Theory Comput. 2022 Jul 12;18(7):4565-4573. doi: 10.1021/acs.jctc.1c01157. Epub 2022 Jun 9.
J Chem Theory Comput. 2022.
PMID: 35678385
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The chemical reactivity and QSPR of organic compounds applied to dye-sensitized solar cells using DFT.
Zárate Hernández LA, Camacho-Mendoza RL, González-Montiel S, Cruz-Borbolla J.
Zárate Hernández LA, et al.
J Mol Graph Model. 2021 May;104:107852. doi: 10.1016/j.jmgm.2021.107852. Epub 2021 Jan 29.
J Mol Graph Model. 2021.
PMID: 33556645
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New QSPR model for prediction of corrosion inhibition using conceptual density functional theory.
Camacho-Mendoza RL, Feria L, Zárate-Hernández LÁ, Alvarado-Rodríguez JG, Cruz-Borbolla J.
Camacho-Mendoza RL, et al. Among authors: zarate hernandez la.
J Mol Model. 2022 Jul 29;28(8):238. doi: 10.1007/s00894-022-05240-6.
J Mol Model. 2022.
PMID: 35906451
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Conceptual DFT, machine learning and molecular docking as tools for predicting LD50 toxicity of organothiophosphates.
Rangel-Peña UJ, Zárate-Hernández LA, Camacho-Mendoza RL, Gómez-Castro CZ, González-Montiel S, Pescador-Rojas M, Meneses-Viveros A, Cruz-Borbolla J.
Rangel-Peña UJ, et al. Among authors: zarate hernandez la.
J Mol Model. 2023 Jun 28;29(7):217. doi: 10.1007/s00894-023-05630-4.
J Mol Model. 2023.
PMID: 37380915
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A Practical Algorithm to Solve the Near-Congruence Problem for Rigid Molecules and Clusters.
Vásquez-Pérez JM, Zárate-Hernández LÁ, Gómez-Castro CZ, Nolasco-Hernández UA.
Vásquez-Pérez JM, et al. Among authors: zarate hernandez la.
J Chem Inf Model. 2023 Feb 27;63(4):1157-1165. doi: 10.1021/acs.jcim.2c01187. Epub 2023 Feb 7.
J Chem Inf Model. 2023.
PMID: 36749172
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A DFT Study of the Reaction of Acrylamide with L-Cysteine and L-Glutathione.
Ramirez-Montes S, Zárate-Hernández LA, Rodriguez JA, Santos EM, Cruz-Borbolla J.
Ramirez-Montes S, et al. Among authors: zarate hernandez la.
Molecules. 2022 Nov 25;27(23):8220. doi: 10.3390/molecules27238220.
Molecules. 2022.
PMID: 36500312
Free PMC article.
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