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Free Radical Research, ISSN 1071-5762, 10/2018, Volume 52, Issue 10, pp. 1118 - 1131
The reaction between superoxide (O 2 *− ) and organic chemicals is of interest in many scientific disciplines including biology and synthetic chemistry, as... 
frontier molecular orbital | hydroperoxyl | radicals | antioxidants | reaction rate constant | quantitative structure-property relationship | Superoxide | kinetics | organic chemicals
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 04/2016, Volume 55, Issue 17, pp. 5235 - 5237
The ab initio prediction of reaction rate constants for systems with hundreds of atoms with an accuracy that is comparable to experiment is a challenge for... 
ab initio calculations | zeolites | anharmonic vibrations | transition states | free energy calculations | Density functionals | Methylation | Zeolites | Force and energy | Communications | Communication
Journal Article
Journal Article
1974, ISBN 0306651602, xxvi, 771
Book
Theoretical Chemistry Accounts, ISSN 1432-881X, 5/2019, Volume 138, Issue 5, pp. 1 - 6
In this work, we have calculated rate constants for the tropospheric reaction between the OH radical and two $${\alpha ,\omega }$$ α,ω... 
Theoretical and Computational Chemistry | Chemistry | Transition state theory | Atmospheric chemistry | Physical Chemistry | Atomic/Molecular Structure and Spectra | Density functional theory | Hydrofluoropolyethers | Inorganic Chemistry | Conformational sampling | Organic Chemistry
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 07/2018, Volume 14, Issue 7, pp. 3840 - 3848
Journal Article
Journal Article