Estimating reaction constants by ab initio molecular modeling: a study on the oxidation of phenol to catechol and hydroquinone in advanced oxidation processes
Author:
Affiliation:
1. Universidade de São Paulo, Brazil
Publisher
FapUNIFESP (SciELO)
Subject
General Chemical Engineering
Link
http://www.scielo.br/pdf/bjce/v29n1/v29n1a13.pdf
Reference20 articles.
1. Thermochemistry of aqueous hydroxyl radical from advances in photoacoustic calorimetry and ab initio continuum solvation theory;Autrey T;Journal of the American Chemical Society,2004
2. A new mixing of Hartree-Fock and local density-functional theories;Becke A. D;Journal of Chemical Physics,1993
3. Reaction of hydroxyl radical with phenol in water up to supercritical conditions;Bonin J;Journal of Physical Chemistry A,2007
4. In the frame of globalization and sustainability, process intensification, a path to the future of chemical and process engineering (molecules into money);Charpentier J. C;Chemical Engineering Journal,2007
5. Essentials of Computational Chemistry: Theories and Models;Cramer C. J,2004
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