Concepedia

Vibrational study of tolazoline hydrochloride by using FTIR-Raman and DFT calculations

C. D. Contreras, Ana E. Ledesma, Juán Zinczuk, Silvia Antonia Brandán

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2011 · 26 citations · 19 references

DOI

Concepts

References

19

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

Density-functional exchange-energy approximation with correct asymptotic behavior

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

, , +17

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations

, , +10

Natural hybrid orbitals

J. P. Foster, Frank Weinhold · Journal of the American Chemical Society · 1980 · 5K citations

, , +10

Atomic charges derived from semiempirical methods

Brent Besler, Kenneth M. Merz, Peter A. Kollman · Journal of Computational Chemistry · 1990 · 3.3K citations

, , +12