Publications by authors named "Luis Angel Zarate-Hernandez"
Article Synopsis
- The text introduces a more efficient algorithm for solving the near-congruence problem in rigid molecules and clusters using iterative assignment and alignment steps with biased costs.
- This new method enhances efficiency by up to 5 orders of magnitude compared to older, unbiased approaches and is capable of handling large systems with hundreds or thousands of atoms.
- The algorithm, available as an open-source Fortran library, can be utilized in global optimization techniques to identify local minima or basins in molecular structures.
The relationship between structure and corrosion inhibition of a series of twenty-eight quinoline and pyridine derivatives has been established through the investigation of quantum descriptors calculated with PBE/6-311 + + G** method. A quantitative structure-property relationship (QSPR) model was obtained by examining these descriptors using a genetic algorithm approximation method based on a multiple linear regression analysis. The results indicate that the efficiency of corrosion inhibitors is strongly associated with hardness (η), minimal electrostatic potential (ESP), and volume (V) descriptors.
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- - This study examines how to optimize the shape and total spin of small iron clusters (Fe) using Simulated Annealing (SA) and DFTB theory, focusing on clusters ranging from 3 to 40 atoms.
- - The researchers allowed for a flexible total spin by adjusting the occupancy of spin densities during the SA process, leading to varied spin states throughout the simulations.
- - Their results showed that the optimized cluster structures closely matched previously reported geometries and magnetic moments, and they also computed binding energies to further validate their findings, noting few discrepancies likely due to competing magnetic states at high temperatures.
Article Synopsis
- The study focuses on the synthesis of two oligophenyleneimine pentamers, DAFCHO and FDACHO, which contain terminal aldehydes, using mechanochemistry methods and various diamines.* -
- The compounds were characterized using spectroscopy techniques (¹H and C-NMR, FT-IR, mass spectrometry) and displayed interesting photochromic properties in chloroform when exposed to sunlight, with notable energy band gap values measured.* -
- Electrochemical studies revealed their potential as organic semiconductors, with HOMO and LUMO values indicating favorable electronic properties, and findings were further supported by Density Functional Theory (DFT) calculations.*