Inversion Theory Leveling as a New Methodological Approach to Antioxidant Thermodynamics: A Case Study on Phenol

• Asıl Yazarlar: Nikola Stamenković (Yazar), Janez Cerkovnik (Yazar), Nataša Poklar Ulrih (Yazar)
• Materyal Türü: Kitap
• Baskı/Yayın Bilgisi: MDPI AG, 2023-01-01T00:00:00Z.
• Konular: article
• Online Erişim: Connect to this object online.

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 cal...