TD-DFT studies on the electronic structure of imidazole bound vanadate in vanadium containing haloperoxidases (VHPO)

Chemistry with ADF

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Natural Sciences, Chemistry, Physics +17

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

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

Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

Arieh Warshel, Michael Levitt · Journal of Molecular Biology · 1976 · 4.5K citations

Natural Sciences, Biochemistry, Chemistry +17

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

Arthur J. H. Wachters · The Journal of Chemical Physics · 1970 · 3.4K citations

Natural Sciences, Chemistry, Physics +13