Concepedia

Synthesis, crystal structure, and vibrational and DFT simulation studies of benzylammonium dihydrogen phosphite

Asma Ben Rached, Wassim Maalej, Philippe Guionneau, Nathalie Daro, Tahar Mhiri, H. Féki, Zakaria Elaoud

Journal of Physics and Chemistry of Solids · 2018 · 19 citations · 43 references

DOI

Concepts

References

43

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

A short history of<i>SHELX</i>

George M. Sheldrick · Acta Crystallographica Section A Foundations of Crystallography · 2007 · 87.4K citations · Full text

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Density-functional exchange-energy approximation with correct asymptotic behavior

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

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Spectrometric identification of organic compounds

Robert M. Silverstein, G. Clayton Bassler · Journal of Chemical Education · 1962 · 14.3K citations

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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