Calculation of the absorption wavelength of dyes using time-dependent density-functional theory (TD-DFT)

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

Natural Sciences, Chemistry, Physics +13

Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

Rüdiger Bauernschmitt, Reinhart Ahlrichs · Chemical Physics Letters · 1996 · 5.7K citations

Natural Sciences, Chemistry, Physics +15

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules

R. Stratmann, Gustavo E. Scuseria, Michael J. Frisch · The Journal of Chemical Physics · 1998 · 5.1K citations

Natural Sciences, Chemistry, Physics +17

Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

Mark E. Casida, Christine Jamorski, Kim C. Casida et al. · The Journal of Chemical Physics · 1998 · 5K citations

Natural Sciences, Chemistry, Physics +9

Electron interaction in unsaturated hydrocarbons

J. A. Pople · Transactions of the Faraday Society · 1953 · 2.1K citations

Natural Sciences, Chemistry, Physics +10