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- Decoding hexanitrobenzene (HNB) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) as two distinctive energetic nitrobenzene compounds by machine learning. Rong Wang, Jian Liu, Xudong He, Weiyu Xie, Chaoyang Zhang
, Phys. Chem. Chem. Phys.
, 2022
, 24
, 9875
- High-throughput design of energetic molecules. Jian Liu, Shicao Zhao, Bowen Duan, Xudong He, Chunming Yang, Xuemei Pu, Xinben Zhang, Yonghao Xiao, Fude Nie, Wen Qian, Geng Li, Chaoyang Zhang
, J. Mater. Chem. A
, 2023
, 11
, 25031
- Distinguishing ionic and radical mechanisms of hydroxylamine mediated electrocatalytic alcohol oxidation using NO–H bond dissociation energies. Rina Dao, Chenxuan Zhao, Jia Yao, Haoran Li
, Phys. Chem. Chem. Phys.
, 2018
, 20
, 28249
- Landscape of the structure–O–H bond dissociation energy relationship of oximes and hydroxylamines. Rina Dao, Xinyu Wang, Kexian Chen, Chenxuan Zhao, Jia Yao, Haoran Li
, Phys. Chem. Chem. Phys.
, 2017
, 19
, 22309
- Does DFT-D estimate accurate energies for the binding of ligands to metal complexes?. Ulf Ryde, Ricardo A. Mata, Stefan Grimme
, Dalton Trans.
, 2011
, 40
, 11176
- Carbon-free energetic materials: computational study on nitro-substituted BN-cage molecules with high heat of detonation and stability. Xin Zeng, Nan Li, Qingjie Jiao
, RSC Adv.
, 2018
, 8
, 14654
- Analysis and occurrence of emerging chlorinated and brominated flame retardants in surficial sediment of the Dalian costal area in China. De-Gao Wang, Mehran Alaee, Ed Sverko, Yi-Fan Li, Eric J. Reiner, Li Shen
, J. Environ. Monit.
, 2011
, 13
, 3104
- Bond dissociation energies of X–H bonds in proteins. Wojtek Treyde, Kai Riedmiller, Frauke Gräter
, RSC Adv.
, 2022
, 12
, 34557
- Barrierless methane-to-methanol conversion: the unique mechanism of AlO+. Brendan C. Sweeny, David C. McDonald, Shaun G. Ard, Albert A. Viggiano, Nicholas S. Shuman
, Phys. Chem. Chem. Phys.
, 2020
, 22
, 14544
- Gas-phase perspective on the thermodynamics and kinetics of heterogeneous catalysis. P. B. Armentrout
, Catal. Sci. Technol.
, 2014
, 4
, 2741