Concepedia

Conformational state of β-hydroxynaphthylamides: Barriers for the rotation of the amide group around CN bond and dynamics of the morpholine ring

Tomasz Koźlecki, Peter M. Tolstoy, Agnieszka Kwocz, Mikhail A. Vovk, Andrzej Kochel, Izabela Polowczyk, Peter Yu. Tretyakov, Aleksander Filarowski

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2015 · 17 citations · 43 references

DOI

Concepts

References

43

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

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

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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

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

R. Krishnan, J. Stephen Binkley, Rolf Seeger et al. · The Journal of Chemical Physics · 1980 · 17.5K citations

, , +11

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18

A. D. McLean, G. S. Chandler · The Journal of Chemical Physics · 1980 · 9.7K citations

, , +13

<i>Mercury CSD 2.0</i>– new features for the visualization and investigation of crystal structures

Clare F. Macrae, Ian Bruno, James A. Chisholm et al. · Journal of Applied Crystallography · 2008 · 8.8K citations

, , +14