Related Experiment Video

Updated: Jul 2, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

A DFT study on the structures, properties, and interfacial interactions of cage-like HMX@cyclo[n]carbons energetic

Qiong Wu1, Qijun He2, Zhihao Zheng2

  • 1School of Materials Science and Engineering, Jiangsu Key Laboratory of Advanced Structural Materials and Application Technology, Nanjing Institute of Technology, Nanjing, 211167, China. qwunjit@163.com.

Journal of Molecular Modeling
|July 1, 2026
PubMed
Abstract

Keywords:
Anti-impactAnti-staticCyclo[n]carbonEnergetic compositesHMX

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