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Ionization energies (IEs) of organic compounds come in different forms-adiabatic, vertical, as electrode potentials, or as orbital eigenvalues Koopmans' theorem. They have been linked to the reactivity towards electrophiles and have been used to quantitatively describe electron transfer processes. The prediction of IEs is only meaningful when an estimate of the prediction's uncertainty is included.
View Article and Find Full Text PDFComplete Computational Reaction Mechanism for Foldamer-Catalyzed Aldol Condensation.
ACS Catal
May 2024
Department of Chemistry, Boston University, Boston, MA 02215.
Foldamers, small synthetic peptides made of and -amino acids, have been found to be efficient catalysts for carbon-carbon bond-forming aldol reactions; of particular interest is their ability to catalyze macrocycle ring closure reactions. These catalysts feature a pair of amine groups that are aligned by the helical conformation and act in concert. Kinetic measurements show that the rate of the reaction depends on the identity of the amine side chains present.
View Article and Find Full Text PDFA semi-empirical relation based on temperature difference and filling ratio in a closed loop pulsating heat pipe: A numerical study.
PLoS One
November 2024
Department of Mechanical Engineering, Rajalakshmi Engineering College, Chennai, Tamil Nadu, India.
A closed-loop pulsating heat pipe (CLPHP) is an attractive passive cooling system for electronic components. The design of CLPHP is challenging due to the complex nature of thermo-hydrodynamic coupling. This study investigates the heat transfer efficiency of a CLPHP using water as the working fluid.
View Article and Find Full Text PDFModeling the interaction between wildfires and windthrows: A pilot case study for Italian Alps.
J Environ Manage
December 2024
Department of Land, Environment, Agriculture and Forestry, University of Padova, Legnaro (PD), Italy.
Wildland fires and windthrows represent relevant disturbances for forest ecosystems worldwide. In this context, especially for Italian catchments, the interaction between windthrows and changes in wildfire behaviour starting from ALS data processing is scarcely investigated. Therefore, this research aims to compute a multi-temporal analysis of the interaction between windthrows and wildfire behaviour in a forested area (Veneto region, northern Italy), recently affected by the renamed Vaia windstorm.
View Article and Find Full Text PDFKinetic modelling of UV and UV/HO oxidation of an aqueous mixture of antibiotics in a completely mixed batch photoreactor.
Environ Sci Pollut Res Int
September 2024
Departamento de Ingeniería Química y Química Física, Instituto Universitario del Agua, Cambio Climático y Sostenibilidad (IACYS), Universidad de Extremadura, 06006, Badajoz, Spain.
The removal kinetics of an aqueous mixture of thirteen antibiotics (i.e., ampicillin, cefuroxime, ciprofloxacin, flumequine, metronidazole, ofloxacin, oxytetracycline, sulfadimethoxine, sulfamethoxazole, sulfamethazine, tetracycline, trimethoprim and tylosin) by batch UV and UV/HO processes has been modeled in this work.
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