A5056872536- Computational Drug Discovery Methods
- X-ray Diffraction in Crystallography
- Free Radicals and Antioxidants
- Chemistry and Chemical Engineering
- Crystallization and Solubility Studies
- Cholinesterase and Neurodegenerative Diseases
- Thermal and Kinetic Analysis
- Crystallography and molecular interactions
- Metallurgical and Alloy Processes
- Magnetism in coordination complexes
- Metal-Organic Frameworks: Synthesis and Applications
- Inorganic and Organometallic Chemistry
- Catalysts for Methane Reforming
- Corrosion Behavior and Inhibition
- Semiconductor materials and interfaces
- Luminescence and Fluorescent Materials
- Sulfur Compounds in Biology
- Spectroscopy and Quantum Chemical Studies
- Photochromic and Fluorescence Chemistry
- Advanced NMR Techniques and Applications
- Nanocluster Synthesis and Applications
- Carbon Dioxide Capture Technologies
- Advanced Chemical Physics Studies
- Potato Plant Research
- Machine Learning in Materials Science
Universidad Autónoma del Estado de Hidalgo
2014-2023
In this work, two oligophenyleneimines type pentamers with terminal aldehydes, designated as DAFCHO (4,4'-((((((2,5-bis(octyloxy)-1,4-phenylene)bis(methanylylidene))bis(azanyl ylidene))bis(9H-fluorene-7,2-diyl))bis(azanylylidene))bis(methanylylidene))bis(2,5-bis(octyloxy) benzaldehyde)) and FDACHO (4,4'-((((((2,5-bis(octyloxy)-1,4-phenylene)bis(methanylylidene))bis (azanylylidene))bis(4,1-phenylene))bis(azanylylidene))bis(methanylylidene))bis(2,5-bis(octyloxy) were synthesized by...
Compounds containing carbamate moieties and their derivatives can generate serious public health threats environmental problems due high potential toxicity. In this study, a quantitative structure–toxicity relationship (QSTR) model has been developed by using one hundred seventy-eight whose toxicities in rats (oral administration) have evaluated. The QSRT was rigorously validated either tested or untested compounds falling within the applicability domain of model. A structure-based...
Thermal processing of certain foods implies the formation acrylamide, which has been proven to provoke adverse effects on human health. Thus, several strategies mitigate it have developed. One them could be application organosulfur compounds obtained from natural sources react with forming non-toxic adducts. A DFT study acrylamide reaction model L-cysteine and L-glutathione by Michael addition a free radical pathway complemented kinetic these molecules applied. The evaluation results...
We present an improved algorithm to solve the near-congruence problem for rigid molecules and clusters based on iterative application of assignment alignment steps with biased Euclidean costs. The is formulated as a quasi-local optimization procedure each step involving linear (LAP) singular value decomposition (SVD). efficiency increased by up 5 orders magnitude respect original unbiased noniterative method can be applied systems hundreds or thousands atoms, outperforming all...
Se realizó un estudio del mecanismo de la reacción hidrogenación catalítica monóxido carbono (CO) para generar metanol con el cúmulo rutenio tetranuclear (Ru4), aplicando teoría funcionales densidad (TFD) funcional intercambio y correlación PBE base orbital 6-31G** los átomos C, O, H se utilizó potencial nuclear efectivo LANL2DZ. Las barreras energéticas inferiores a 30 kcal/mol DG = -13.3 demuestran que es favorable metanol.
En este trabajo, se presenta un estudio sistemático de las propiedades estructurales y electrónicas cúmulos bimetálicos Pt6−nIrn donde n = [0 – 6] usando la metodología B3LYP/LanL2DZ en el contexto teoría los funcionales densidad (TFD). Las estructuras puros Pt6 e Ir6 muestran arreglos tridimensionales altamente estables con multiplicidades (μ) entre 7 13. El cúmulo puro más estable adopta una geometría prisma triangular. Para evaluación dopados (n 6]) determinó longitud enlace promedio,...
Abstract The relationship between structure and corrosion inhibition of a series twenty-eight quinoline pyridine derivatives has been established through the investigation quantum descriptors calculated with PBE/6-311 + G**method. One quantitative structure-property (QSPR) model was obtained by examining these using genetic algorithm approximation method based on multiple linear regression analysis. results indicate that efficiency inhibitors is strongly associated hardness ( η ), minimal...
In this work, simultaneous global optimization of geometry and total spin small iron clusters Fen (3 ≤ n 40) is assessed using Simulated Annealing (SA) simulations with forces calculated at the DFT-based Tight-Binding (DFTB) level theory. order to optimize spin, occupancies α β densities were allowed relax each SA step, resulting in a continuous variation along trajectory. The behavior performance procedure investigated running two series 10 independent "long" molecular dynamics one 100...