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- W4318479458 endingPage "282" @default.
- W4318479458 startingPage "282" @default.
- W4318479458 abstract "Antioxidants are various types of compounds that represent a link between biology and chemistry. With the development of theoretical and computational methods, antioxidants are now being studied theoretically. Here, a novel method is presented that aims to reduce the estimated wall times for DFT calculations that result in the same or higher degree of accuracy in the second derivatives over energy than is the case with the regular computational route (i.e., optimizing the reaction system at a lower model and then recalculating the energies at a higher level of theory) by applying the inversion of theory level to the universal chemical scavenger model, i.e., phenol. The resulting accuracy and wall time obtained with such a methodological setup strongly suggest that this methodology could be generally applied to antioxidant thermodynamics for some costly DFT methods with relative absolute deviation." @default.
- W4318479458 created "2023-01-30" @default.
- W4318479458 creator A5031481766 @default.
- W4318479458 creator A5032331356 @default.
- W4318479458 creator A5034980386 @default.
- W4318479458 date "2023-01-27" @default.
- W4318479458 modified "2023-09-26" @default.
- W4318479458 title "Inversion Theory Leveling as a New Methodological Approach to Antioxidant Thermodynamics: A Case Study on Phenol" @default.
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