Citations to this article as recorded by CrossRef and RSC Journals (25 citations).

Predictive model of explosive detonation parameters from an equation of state based on detonation velocity

Fernando G. Bastante, María Araújo and Eduardo Giráldez

Phys. Chem. Chem. Phys., 2022, 24, 8189
DOI: 10.1039/D2CP00085G

Adjacent N→O and C–NH2 groups — a highly efficient amphoteric structure for energetic materials resulting from tautomerization proved by crystal engineering

Zhicun Feng, Yu Zhang, Yanan Li and Kangzhen Xu

CrystEngComm, 2021, 23, 1544
DOI: 10.1039/D0CE01427C

Probing into the theory of impact sensitivity: propelling the understanding of phonon–vibron coupling coefficients

Wei-Hong Liu, Wei Zeng, Fu-Sheng Liu, Zheng-Tang Liu and Qi-Jun Liu

Phys. Chem. Chem. Phys., 2024, 26, 7695
DOI: 10.1039/D3CP06083G

Complete equations of state for PETN and its products from atomistic simulations

Oleg V. Sergeev, Andrei E. Mukhanov, Semen A. Murzov and Aleksey V. Yanilkin

Phys. Chem. Chem. Phys., 2020, 22, 27572
DOI: 10.1039/D0CP03648J

Thermal Stability and Detonation Properties of Potassium 4,4′-Bis(dinitromethyl)-3,3′-azofurazanate, an Environmentally Friendly Energetic Three-Dimensional Metal–Organic Framework

Dezhou Guo and Qi An

ACS Appl. Mater. Interfaces, 2019, 11, 1512
DOI: 10.1021/acsami.8b19611

First principles reactive simulation for equation of state prediction

Ryan B. Jadrich, Christopher Ticknor and Jeffery A. Leiding

The Journal of Chemical Physics, 2021, 154
DOI: 10.1063/5.0050676

Increasing Oxygen Balance Leads to Enhanced Performance in Environmentally Acceptable High-Energy Density Materials: Predictions from First-Principles Molecular Dynamics Simulations

Dezhou Guo, Sergey V. Zybin, Andrew P. Chafin and William A. Goddard

ACS Appl. Mater. Interfaces, 2022, 14, 5257
DOI: 10.1021/acsami.1c20600

Detonation Performance of Insensitive Nitrogen-Rich Nitroenamine Energetic Materials Predicted from First-Principles Reactive Molecular Dynamics Simulations

Dezhou Guo, Yuanyuan Wei, Sergey V. Zybin, Yan Liu, Fenglei Huang and William A. Goddard

JACS Au, 2024, 4, 1605
DOI: 10.1021/jacsau.4c00069

Atomic perspective revealing for combustion evolution of nitromethane/nano-aluminum hydride composite

Xin-Ke Wang, Ying Zhao, Feng-Qi Zhao, Si-Yu Xu and Xue-Hai Ju

Journal of Molecular Graphics and Modelling, 2021, 108, 107987
DOI: 10.1016/j.jmgm.2021.107987

Pyrolysis mechanism of α-CPP and β-CPP fuels by ReaxFF molecular dynamics

Menghui Chen, Wei Li, Houjun Zhang, Shuangshuang Cao, Yao Nian and You Han

Computational and Theoretical Chemistry, 2024, 1240, 114833
DOI: 10.1016/j.comptc.2024.114833

Research progress on the synthesis of energetic N-oxides based on diazine, triazine and tetrazine

Jiarong Zhang, Huan Huo, Lianjie Zhai, Fuqiang Bi and Bozhou Wang

FirePhysChem, 2025, 5, 251
DOI: 10.1016/j.fpc.2024.10.004

Molecular Forcefield Methods for Describing Energetic Molecular Crystals: A Review

Wen Qian, Xianggui Xue, Jian Liu and Chaoyang Zhang

Molecules, 2022, 27, 1611
DOI: 10.3390/molecules27051611

Structure Design and Property Prediction of Energetic Pentazolate Salt: An Overview

Yilin Cao, Zhixiang Zhang, Tao Yu, Bo Chen, Yuanjing Wang, Qin Lv, Zihui Meng, Yingzhe Liu and Chuan Xiao

Crystal Growth & Design, 2025, 25, 581
DOI: 10.1021/acs.cgd.4c01266

Synergistic Mechanism of Ni Catalyst and Supercritical Water during Refractory Organic Wastewater Treatment

You Han, Tengzhou Ma, Fang Chen, Wei Li and Jinli Zhang

Ind. Eng. Chem. Res., 2019, 58, 1535
DOI: 10.1021/acs.iecr.8b05352

First-Principles Performance Prediction of High Explosives Enabled by Machine Learning

Beth A. Lindquist, Ryan B. Jadrich and Jeffery A. Leiding

J. Phys. Chem. C, 2024, 128, 3945
DOI: 10.1021/acs.jpcc.3c07407

High-Energy-Density Material with Magnetically Modulated Ignition

James E. Allen, Sergey V. Zybin, Sergey I. Morozov, Owen T. O’Sullivan, Colton Kawamura, David E. Waxler, Joseph P. Hooper, William A. Goddard III and Michael J. Zdilla

J. Am. Chem. Soc., 2024, 146, 4500
DOI: 10.1021/jacs.3c10621

Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide

Dezhou Guo, Sergey V. Zybin, William A. Goddard and Qi An

J. Phys. Chem. C, 2020, 124, 9787
DOI: 10.1021/acs.jpcc.0c02010

Deep Potential Molecular Dynamics Study of Chapman–Jouguet Detonation Events of Energetic Materials

Jidong Zhang, Wei Guo and Yugui Yao

J. Phys. Chem. Lett., 2023, 14, 7141
DOI: 10.1021/acs.jpclett.3c01392

Gas phase product evolution during high temperature pyrolysis of PTFE: Development of ReaxFF simulation protocol

Aaron D. Ajeti and Shubham Vyas

Chemical Engineering Journal Advances, 2024, 19, 100622
DOI: 10.1016/j.ceja.2024.100622

Effect of Al + MoO3 nanothermite on RDX performance: An experimental, molecular dynamic and numerical investigation

Esmaeil Ayoman and Hassan Abdoos

Chemical Engineering Journal, 2024, 493, 152428
DOI: 10.1016/j.cej.2024.152428

Influence of Silicon on the Detonation Performance of Energetic Materials from First-Principles Molecular Dynamics Simulations

Dezhou Guo, Dezhao Guo, Fenglei Huang and Qi An

J. Phys. Chem. C, 2018, 122, 24481
DOI: 10.1021/acs.jpcc.8b08305

Fast estimation on the pressure of detonation products of cyclotetramethylene tetranitramine through molecular dynamics simulations

Linlin Song, Xiangyu Huo, Li Zhang, Yujuan Xie and Mingli Yang

Int. J. Mod. Phys. B, 2021, 35, 2150106
DOI: 10.1142/S021797922150106X

Molecular dynamics simulation on TKX-50/fluoropolymer

Xue-Yan Song, Xiao-Ling Xing, Sheng-Xiang Zhao and Xue-Hai Ju

Modelling Simul. Mater. Sci. Eng., 2020, 28, 015004
DOI: 10.1088/1361-651X/ab5497

PVT relation of the main products of 1,3,5-triamino-2,4,6-trinitrobenzene explosive reactions through a molecular dynamics approach

Xiangyu Huo, Linlin Song, Yujuan Xie, Li Zhang and Mingli Yang

Chemical Physics, 2021, 549, 111265
DOI: 10.1016/j.chemphys.2021.111265

Prediction of Initial Reaction Characteristics of Materials from Molecular Conformational Changes Based on Artificial Intelligence Technology

Kaining Zhang, Lang Chen, Kun Yang, Bin Zhang, Jianying Lu and Junying Wu

J. Phys. Chem. C, 2022, 126, 21168
DOI: 10.1021/acs.jpcc.2c02519