Concepedia

Design and theoretical study of 15 novel high energy density compounds

Weipeng Lai, Peng Lian, Yingzhe Liu, Tao Yu, Weiliang Zhu, Zhongxue Ge, Jian Lv

Journal of Molecular Modeling · 2014 · 30 citations · 37 references

DOI

Concepts

References

37

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

Chemistry of Detonations. I. A Simple Method for Calculating Detonation Properties of C–H–N–O Explosives

Mortimer J. Kamlet, Sigmund J. Jacobs · The Journal of Chemical Physics · 1968 · 1.5K citations

, , +14

Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations

Edward F. C. Byrd, Betsy M. Rice · The Journal of Physical Chemistry A · 2005 · 600 citations

, , +17

An electrostatic interaction correction for improved crystal density prediction

Peter Politzer, Jorge I. Martínez‐Araya, Jane S. Murray et al. · Molecular Physics · 2009 · 461 citations

, , +17