A theoretical study of the linear, nonlinear optical properties and conformational analysis of 3-phenylthiophene and its fluoro derivatives with torsional dependence

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

Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations

Electron Density, Chemical Thermodynamics, Engineering +13

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 · 98.6K citations

Electron Density, Gradient Expansions, Engineering +14

Note on an Approximation Treatment for Many-Electron Systems

CHR. KN. MØLLER, M. S. Plesset · Physical Review · 1934 · 14.4K citations

Numerical Analysis, Engineering, Zero-order Approximation +16

Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F

Timothy Clark, Jayaraman Chandrasekhar, Günther W. Spitznagel et al. · Journal of Computational Chemistry · 1983 · 7K citations

Small Diffuse, Larger Basis Sets, Engineering +12

Synthesis of electrically conducting organic polymers: halogen derivatives of polyacetylene, (CH) x

Hideki Shirakawa, E. J. Louis, Alan G. MacDiarmid et al. · Journal of the Chemical Society Chemical Communications · 1977 · 3.7K citations

Halogen Derivatives, High Conductivity, Engineering +17