2,4-Diazido-5-iodo-pyrimidine crystal under high pressure: A comparison of DFT and DFT-D studies

Article ID	Journal	Published Year	Pages	File Type
5394335	Computational and Theoretical Chemistry	2012	10 Pages	PDF

Abstract

âº High pressure effect on the structural changes of DAIP crystal was studied. âº Dispersion correction plays a role only at very low pressure. âº The results of DFT and DFT-D are close except the different turning point. âº The behaviors of the two azidos under the high pressure are rather different.

Keywords

High pressure Density functional theory (DFT)

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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2,4-Diazido-5-iodo-pyrimidine crystal under high pressure: A comparison of DFT and DFT-D studies

Authors

Yan Liu, Guixiang Wang, Xuedong Gong,