Concepedia

An experimental and theoretical study of molecular structure and vibrational spectra of 3- and 4-pyridineboronic acid molecules by density functional theory calculations

Mustafa Kurt, Tevfik Raci Sertbakan, M. Özduran

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2007 · 88 citations · 17 references

DOI

Concepts

References

17

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

Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K 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 · 98.6K citations

, , +14

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 22.5K citations

, , +16

Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields

Guntram Rauhut, Péter Pulay · The Journal of Physical Chemistry · 1995 · 1.9K citations

, , +28

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields: A Comparison of Local, Nonlocal, and Hybrid Density Functionals

F. J. Devlin, J. W. Finley, Philip J. Stephens et al. · The Journal of Physical Chemistry · 1995 · 326 citations

, , +18