Concepedia

A DFT study of cage compounds: 3, 5, 8, 10, 11, 12-hexanitro-3, 5, 8, 10, 11, 12-hexaazatetracyclo [5.5.1.12,6.04,9] dodecane and its derivatives as high energetic materials

Jian Ying Zhang, Fang Wang, Xue Gong

Structural Chemistry · 2012 · 19 citations · 49 references

DOI

Concepts

References

49

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

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 · 23.1K citations

, , +16

CRC Handbook of Chemistry and Physics

Devendra Leena P · Journal of Molecular Structure · 1992 · 9.4K citations

, , +12

Ab initio molecular orbital theory

Warren J. Hehre · Accounts of Chemical Research · 1976 · 7.9K citations

, , +5