Theoretical investigation of a reported antibiotic from the “Miracle Tree” Moringa oleifera

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 100.1K citations

Natural Sciences, Chemistry, Physics +17

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

Natural Sciences, Chemistry, Physics +17

Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

Michael J. Frisch, John A. Pople, J. Stephen Binkley · The Journal of Chemical Physics · 1984 · 8.5K citations

Natural Sciences, Chemistry, Physics +14

Using redundant internal coordinates to optimize equilibrium geometries and transition states

Chunyang Peng, Philippe Y. Ayala, H. Bernhard Schlegel et al. · Journal of Computational Chemistry · 1996 · 2.7K citations

Natural Sciences, Chemistry, Computational Chemistry +12

Combining Synchronous Transit and Quasi‐Newton Methods to Find Transition States

Chunyang Peng, H. Bernhard Schlegel · Israel Journal of Chemistry · 1993 · 2.1K citations

Natural Sciences, Mathematics, Computational Mechanics +8