Concepedia

A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule-cation interaction between the nitro group of 3,4-dinitropyrazole and H+, Li+, Na+, Be2+ or Mg2+

Shan Du, Yong Wang, Lizhen Chen, Wen-jing Shi, Fu‐de Ren, Yongxiang Li, Jianlong Wang, Duanlin Cao

Journal of Molecular Modeling · 2011 · 16 citations · 59 references

DOI

Concepts

References

59

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

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Molecular spectra and molecular structure, iv, constants of diatomic molecules

W.J. Orville-Thomas · Journal of Molecular Structure · 1980 · 2.1K citations

, , +16

Calculation of the average properties of atoms in molecules. II

Friedrich Biegler‐König, Richard F. W. Bader, Ting‐Hua Tang · Journal of Computational Chemistry · 1982 · 1.3K citations

, , +17

A Quantum Mechanical Investigation of the Relation between Impact Sensitivity and the Charge Distribution in Energetic Molecules

Betsy M. Rice, Jennifer J. Hare · The Journal of Physical Chemistry A · 2002 · 551 citations

, , +16

Red- versus Blue-Shifting Hydrogen Bonds:  Are There Fundamental Distinctions?

Steve Scheiner, Tapas Kar · The Journal of Physical Chemistry A · 2002 · 358 citations

, , +17