[This corrects the article DOI: 10.2196/17127.].
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http://dx.doi.org/10.2196/29629 | DOI Listing |
Front Antibiot
October 2024
Hospital Epidemiology Department, Instituto Nacional de Ciencias Médicas y Nutrición Salvador Zubirán, Mexico City, Mexico.
Correct use of antibiotics is paramount to present global health. Among other actions, antimicrobial stewardship emphasizes de-escalation and suspension whenever possible. Nonetheless, roadblocks can be encountered (e.
View Article and Find Full Text PDFAbsorption spectroscopy is a widely used non-contact combustion diagnostic technique. HO is frequently used as the target molecule for combustion temperature measurement. However, correcting the baseline in broadened absorption spectroscopy under high pressure remains challenging.
View Article and Find Full Text PDFJ Mol Model
January 2025
State Key Laboratory of Polyolefins and Catalysis, Shanghai, 200062, People's Republic of China.
Context: This study aims to reveal the reaction mechanisms of H and O on the NiO(100) and Ce-doped NiO(100) surfaces using the density functional theory (DFT) combined with the on-site Coulomb correction (DFT + U) method. It was found that H and O react favorably on the reduced surfaces of both materials. However, after the oxygen vacancy is filled, the activation energy for the reaction between H₂ and lattice oxygen increases.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Theoretical and Computational Physics Section, Raja Ramanna Centre for Advanced Technology, Indore 452013, India.
The orbital-free density functional theory (OF-DFT) based method is a convenient tool to carry out electronic structure calculations scaling almost linearly with the number of electrons. However, the main impediment in the application of this method is the unavailability of the accurate form for the non-interacting kinetic energy functional in terms of electron density. The Pauli kinetic energy functional is the unknown part of the kinetic energy functional, and the corresponding Pauli potential appears in the governing Euler equation.
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