Concepedia

Conformations of nitro-substituted spiropyran and merocyanine studied by low-temperature matrix-isolation infrared spectroscopy and density-functional-theory calculation

Yoshisuke Futami, Maisy Lim Siaw Chin, Satoshi Kudoh, M. Takayanagi, Munetaka Nakata

Chemical Physics Letters · 2003 · 80 citations · 18 references

DOI

Concepts

References

18

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

Harmonic Vibrational Frequencies:  An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

Anthony P. Scott, Leo Radom · The Journal of Physical Chemistry · 1996 · 6.7K citations

, , +14

Vibrational frequency prediction using density functional theory

Ming Wah Wong · Chemical Physics Letters · 1996 · 1.2K citations

, , +14

Photochromism of nitrospiropyrans: effects of structure, solvent and temperature

Helmut Görner · Physical Chemistry Chemical Physics · 2001 · 217 citations

, , +14