20.500.12556/RUL-145904 Inversion theory leveling as a new methodological approach to antioxidant thermodynamics a case study on phenol 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. DFT inversion theory leveling antioxidants thermodynamics antioxidant activity phenol DFT izravnava teorije inverzije antioksidanti termodinamika antioksidativna aktivnost fenoli true false true Angleški jezik Slovenski jezik Članek v reviji 2023-05-17 14:14:12 2023-05-17 14:14:13 2024-02-15 03:39:42 0000-00-00 00:00:00 2023 0 0 15 str. iss. 2, art. 282 Vol. 12 2023 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 547.56:544.3 2076-3921 10.3390/antiox12020282 139756803 RAZ_Stamenkovic_Nikola_2023.pdf RAZ_Stamenkovic_Nikola_2023.pdf 1 63856100BD538E7814743EC0F2FA99C9 cbed58aeeec7b2bdb8eef210f76cf76c7e19e6c72706901ddb4ff34f7c28f70a 58552385-f4ae-11ed-a314-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=168989 https://www.mdpi.com/2076-3921/12/2/282 1 13c3ae74-f4ac-11ed-a314-00155dcfd717 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=168987 Biotehniška fakulteta Fakulteta za kemijo in kemijsko tehnologijo 0 0 0