Mechanistic pathways for the reaction of quercetin with hydroperoxy radical

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

Natural Sciences, Chemistry, Physics +17

Structure-antioxidant activity relationships of flavonoids and phenolic acids

Catherine Rice‐Evans, Nicholas J. Miller, George Paganga · Free Radical Biology and Medicine · 1996 · 8.9K citations

Life Sciences, Biochemistry, Medicinal Chemistry +14

Ab initio molecular orbital theory

Warren J. Hehre · Accounts of Chemical Research · 1976 · 7.9K citations

Natural Sciences, Chemistry, Computational Chemistry +5

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

Yan Zhao, Donald G. Truhlar · The Journal of Chemical Physics · 2006 · 5.1K citations

Natural Sciences, Chemistry, Physics +17

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

Yan Zhao, Nathan E. Schultz, Donald G. Truhlar · Journal of Chemical Theory and Computation · 2006 · 3.7K citations

Natural Sciences, Chemistry, Computational Chemistry +16