Concepedia

A B3LYP and MP2(full) theoretical investigation into the strength of the C–NO2 bond upon the formation of the intermolecular hydrogen-bonding interaction between HF and the nitro group of nitrotriazole or its methyl derivatives

Baohui Li, Wen-jing Shi, Fu‐de Ren, Yong Wang

Journal of Molecular Modeling · 2012 · 13 citations · 50 references

DOI

Concepts

References

50

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 · 21.7K citations

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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 · 547 citations

, , +21

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

Steve Scheiner, Tapas Kar · The Journal of Physical Chemistry A · 2002 · 354 citations

, , +13

Links between surface electrostatic potentials of energetic molecules, impact sensitivities and C–NO<sub>2</sub>/N–NO<sub>2</sub>bond dissociation energies

Jane S. Murray, Monica C. Concha, Peter Politzer · Molecular Physics · 2009 · 327 citations

, , +14

A possible crystal volume factor in the impact sensitivities of some energetic compounds

Miroslav Pospı́šil, Pavel Vávra, Monica C. Concha et al. · Journal of Molecular Modeling · 2009 · 301 citations

, , +11