Concepedia

Theoretical insights into UV–Vis absorption spectra of difluoroboron β-diketonates with an extended π system: An analysis based on DFT and TD-DFT calculations

Natalia Gelfand, Alexandra Ya. Freidzon, V. I. Vovna

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2019 · 19 citations · 72 references

DOI

Concepts

References

72

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

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

, , +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 · 100.1K citations

, , +17

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations

, , +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

, , +12

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

Vincenzo Barone, Maurizio Cossi · The Journal of Physical Chemistry A · 1998 · 10K citations

, , +15