Deep desulfurization of liquid fuels with molecular oxygen through graphene photocatalytic oxidation

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

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Takeshi Yanai, David P. Tew, Nicholas C. Handy · Chemical Physics Letters · 2004 · 14.8K citations

Natural Sciences, Chemistry, Physics +12

Density-Functional Theory for Time-Dependent Systems

Erich Runge, E. K. U. Gross · Physical Review Letters · 1984 · 8.8K citations

Natural Sciences, Mathematics, Physics +14

Role of Frontier Orbitals in Chemical Reactions

Kenichi Fukui · Science · 1982 · 2.7K citations

Natural Sciences, Chemistry, Physical Chemistry +13

Visible-light activation of TiO2 photocatalysts: Advances in theory and experiments

Vinodkumar Etacheri, Cristiana Di Valentin, Jenny Schneider et al. · Journal of Photochemistry and Photobiology C Photochemistry Reviews · 2015 · 1.4K citations · Full text

Natural Sciences, Chemistry, Materials Science +14