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Peter Politzer, Pat Lane & Jane S. Murray. (2017) Sensitivities of ionic explosives. Molecular Physics 115:5, pages 497-509.
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Qing Ma, Long-Yu Liao, Bi-Bo Cheng, Gui-Juan Fan, Jing-Lun Huang & Jun Wang. (2016) Construction of New Insensitive Explosives: Fused N5-Chain N1,N3,N5-(1,2,3,4-Tetrazole -5-Nitro)-1,3,5-Triamino-2,4,6-Trinitrobenzene Derivatives. Polycyclic Aromatic Compounds 36:5, pages 639-655.
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Zhao-bian Xie, Shuang-qi Hu & Xiong Cao. (2016) Theoretical insight into the influence of molecular ratio on the binding energy and mechanical property of HMX/2-picoline-N-oxide cocrystal, cooperativity effect and surface electrostatic potential. Molecular Physics 114:14, pages 2164-2176.
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Hari
Ji Singh & Manish
Kumar Upadhyay. (2013) Nitro Derivatives of 1,3,5-Triazepine as Potential High-Energy Materials. Journal of Energetic Materials 31:4, pages 301-313.
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P. Ravi, G.M. Gore, SuryaP. Tewari & A.K. Sikder. (2011) Theoretical Studies on Amino- and Methyl-Substituted Trinitrodiazoles. Journal of Energetic Materials 29:3, pages 209-227.
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Jane S. Murray, Monica C. Concha & Peter Politzer. (2009) Links between surface electrostatic potentials of energetic molecules, impact sensitivities and C–NO2/N–NO2 bond dissociation energies. Molecular Physics 107:1, pages 89-97.
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Articles from other publishers (70)
Samir Kenouche, Nassima Bachir, Wissam Bouchal & Jorge I. Martínez-Araya. (2024) Aromaticity of six-membered nitro energetic compounds through molecular electrostatic potential, magnetic, electronic delocalization and reactivity-based indices. Journal of Molecular Graphics and Modelling 129, pages 108728.
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Zhixiang Zhang, Yiding Ma, Chao Chen, Sergey V. Bondarchuk & Yingzhe Liu. (2024) A General Model of Impact Sensitivity for Nitrogen‐Rich Energetic Materials: A Combined Incremental Theory and Genetic Function Approximation Study. ChemPhysChem.
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Nassima Bachir, Samir Kenouche & Jorge I. Martínez-Araya. (2024)
The effect of
interactions on the sensitivity of C NO
trigger bonds in FOX-7: Approach based on the QTAIM/EDA-NOCV analysis
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Mambatta Haritha & Cherumuttathu H. Suresh. (2023) The fundamental nature and importance of electrostatic potential in hydrogen bond formation: a case study of heterocycles frequently observed in drugs. New Journal of Chemistry 47:37, pages 17323-17332.
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Rongzheng Zhang, Yuangang Xu, Feng Yang, Pengcheng Wang, Qiuhan Lin, Hui Huang & Ming Lu. (2023) A review of ultra-high temperature heat-resistant energetic materials. Defence Technology.
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Nassima Bachir, Samir Kenouche & Jorge I. Martínez-Araya. (2023)
Theoretical investigation of the effect of
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Chaoyang Zhang, Jing Huang & Rupeng BuChaoyang Zhang, Jing Huang & Rupeng Bu. 2023. Intrinsic Structures and Properties of Energetic Materials. Intrinsic Structures and Properties of Energetic Materials
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Marc J. Cawkwell, Jack Davis, Nicholas Lease, Frank W. Marrs, Alexandra Burch, Suyana Ferreira & Virginia W. Manner. (2022) Understanding Explosive Sensitivity with Effective Trigger Linkage Kinetics. ACS Physical Chemistry Au 2:5, pages 448-458.
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Mambatta Haritha & Cherumuttathu H. Suresh. (2022) Hydration patterns of rings in drugs and relationship to lipophilicity: A DFT study. Journal of Computational Chemistry 43:7, pages 477-490.
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Peter Politzer & Jane S. Murray. 2022. Molecular Modeling of the Sensitivities of Energetic Materials. Molecular Modeling of the Sensitivities of Energetic Materials
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Gang Li & Chaoyang Zhang. (2020) Review of the molecular and crystal correlations on sensitivities of energetic materials. Journal of Hazardous Materials 398, pages 122910.
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M. J. Cawkwell, R. Perriot, N. Lease & V. W. Manner. Systematic study of the explosive chemical kinetics of derivatives of ETN and PETN at low pressure. Systematic study of the explosive chemical kinetics of derivatives of ETN and PETN at low pressure.
Alexander A. Aina, Alston J. MisquittaMaximillian J. S. PhippsSarah L. Price. (2019) Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling. ACS Omega 4:5, pages 8614-8625.
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Gui-yun Hang, Wen-li Yu, Tao Wang & Jin-tao Wang. (2018) Theoretical investigations on the structures and properties of CL-20/TNT cocrystal and its defective models by molecular dynamics simulation. Journal of Molecular Modeling 24:7.
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Feng Yang, Yong‐Xiang Li, Xiao‐Xiao Chai & Xin Dang. (2018) Synthesis, Crystal Structure, and Performance of 2,2’,2’’,4,4’,4’’,6,6’,6’’‐Nonanitro‐1,1’ : 3’,1’’‐Terphenyl (NONA). Propellants, Explosives, Pyrotechnics 43:7, pages 679-684.
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Peter Politzer & Jane S. Murray. (2017) σ‐holes and π‐holes: Similarities and differences. Journal of Computational Chemistry 39:9, pages 464-471.
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Chunlei Wu, Shuhai Zhang, Fude Ren, Ruijun Gou & Gang Han. (2017) Theoretical insight into the cocrystal explosive of 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20)/1-Methyl-4,5-dinitro-1H-imidazole (MDNI). Journal of Theoretical and Computational Chemistry 16:07, pages 1750061.
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Gang Han, Rui-jun Gou, Fu-de Ren, Shu-hai Zhang, Chun-lei Wu & Shuang-fei Zhu. (2017) Theoretical investigation into the influence of molar ratio on binding energy, mechanical property and detonation performance of 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclo octane (HMX)/1-methyl-4,5-dinitroimidazole (MDNI) cocrystal explosive. Computational and Theoretical Chemistry 1109, pages 27-35.
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Jianying Zhang, Gangling Chen & Xuedong Gong. (2017) QSPR modeling of detonation parameters and sensitivity of some energetic materials: DFT vs. PM3 calculations. Journal of Molecular Modeling 23:6.
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Ken-peng Song, Fu-de Ren, Shu-hai Zhang & Wen-jing Shi. (2016) Theoretical insights into the stabilities, detonation performance, and electrostatic potentials of cocrystals containing α- or β-HMX and TATB, FOX-7, NTO, or DMF in various molar ratios. Journal of Molecular Modeling 22:10.
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Rui-zhi Feng, Shu-hai Zhang, Fu-de Ren, Rui-jun Gou & Li Gao. (2016) Theoretical insight into the binding energy and detonation performance of ε-, γ-, β-CL-20 cocrystals with β-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potential. Journal of Molecular Modeling 22:6.
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Peter Politzer & Jane S. Murray. (2016) High Performance, Low Sensitivity: Conflicting or Compatible?. Propellants, Explosives, Pyrotechnics 41:3, pages 414-425.
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Hong-fei Gao, Shu-hai Zhang, Fu-de Ren, Rui-jun Gou, Gang Han, Jing-bo Wu, Xiong Ding & Wen-hu Zhao. (2016) Theoretical insight into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide. Journal of Molecular Modeling 22:5.
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Fu-de Ren, Duan-lin Cao, Wen-jing Shi & Hong-fei Gao. (2016) A theoretical prediction of the relationships between the impact sensitivity and electrostatic potential in strained cyclic explosive and application to H-bonded complex of nitrocyclohydrocarbon. Journal of Molecular Modeling 22:4.
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Bao-guo Wang, Fu-de Ren & Wen-jing Shi. (2015) A theoretical investigation into the strength of N–NO2 bonds, ring strain and electrostatic potential upon formation of intermolecular H-bonds between HF and the nitro group in nitrogen heterocyclic rings C n H2n N–NO2 (n = 2–5), RDX and HMX. Journal of Molecular Modeling 21:11.
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Jane S. Murray, Zenaida Peralta-Inga Shields, Paul G. Seybold & Peter Politzer. (2015) Intuitive and counterintuitive noncovalent interactions of aromatic π regions with the hydrogen and the nitrogen of HCN. Journal of Computational Science 10, pages 209-216.
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Yong-xiang Li, Shu-sen Chen & Fu-de Ren. (2015) Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies. Journal of Molecular Modeling 21:9.
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Peter Politzer & Jane S. Murray. (2015) Some molecular/crystalline factors that affect the sensitivities of energetic materials: molecular surface electrostatic potentials, lattice free space and maximum heat of detonation per unit volume. Journal of Molecular Modeling 21:2.
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Jing Yang & Wei-Jie Chi. (2014) New potential high energy density compounds: Oxadiaziridine derivatives. Russian Journal of Physical Chemistry A 88:10, pages 1700-1705.
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Narges Zohari, Mohammad Hossein Keshavarz & Seyed Abolfazl Seyedsadjadi. (2014) A link between impact sensitivity of energetic compounds and their activation energies of thermal decomposition. Journal of Thermal Analysis and Calorimetry 117:1, pages 423-432.
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Mei Jing, Huarong Li, Jun Wang, Yuanjie Shu, Xiaoyu Zhang, Qing Ma & Yigang Huang. (2014) Theoretical investigation on the structure and performance of N, N′-azobis-polynitrodiazoles. Journal of Molecular Modeling 20:4.
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Peter Politzer & Jane S. Murray. 2014. Green Energetic Materials. Green Energetic Materials
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Zijun Yu & Elliot R. Bernstein. (2013) Sensitivity and Performance of Azole-Based Energetic Materials. The Journal of Physical Chemistry A 117:42, pages 10889-10902.
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Zijun Yu & Elliot R. Bernstein. (2013) On the Decomposition Mechanisms of New Imidazole-Based Energetic Materials. The Journal of Physical Chemistry A 117:8, pages 1756-1764.
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P. Ravi, Bonige K. Babu & Suyra P. Tewari. (2012) Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, nitroso- and nitrotriazolones. Journal of Molecular Modeling 19:1, pages 33-48.
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P. Ravi & Surya P. Tewari. (2012) Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, and nitroimidazoles and their N-oxides. Structural Chemistry 23:6, pages 1953-1970.
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Vikas D. Ghule. (2012) Computational Studies on Energetic Properties of Trinitro-Substituted Imidazole–Triazole and Pyrazole–Triazole Derivatives. The Journal of Physical Chemistry A 116:37, pages 9391-9397.
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Xiao-Hong Li, Zhu-Mu Fu & Xian-Zhou Zhang. (2011) Computational DFT studies on a series of toluene derivatives as potential high energy density compounds. Structural Chemistry 23:2, pages 515-524.
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Yan Liu, Lianjun Wang, Guixiang Wang, Hongchen Du & Xuedong Gong. (2011) Theoretical studies on 2-diazo-4,6-dinitrophenol derivatives aimed at finding superior propellants. Journal of Molecular Modeling 18:4, pages 1561-1572.
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P. Ravi, Girish M. Gore, Arun K. Sikder & Surya P. Tewari. (2011) A DFT study on the structure‐property relationship of aminonitropyrazole‐2‐oxides. International Journal of Quantum Chemistry 112:6, pages 1667-1677.
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P. Ravi, Girish M. Gore, Surya P. Tewari & Arun K. Sikder. (2011) A DFT study of aminonitroimidazoles. Journal of Molecular Modeling 18:2, pages 597-605.
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P. Ravi, G.M. Gore, Surya P. Tewari & A. K. Sikder. (2011) Quantum chemical studies on the structure and detonation properties of the fused polynitrodiazoles: New high energy density molecules. International Journal of Quantum Chemistry 111:15, pages 4352-4362.
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Pasupala Ravi, Girish Mohan Gore, Surya Prakash Tewari & Arun Kanti Sikder. (2010) Quantum chemical studies on the aminopolynitropyrazoles. Journal of Molecular Modeling 17:10, pages 2475-2484.
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P. Ravi, S. K. Shee, G. M. Gore, Surya P. Tewari & A. K. Sikder. (2011) Quantum chemical investigations on the structure–property relationship of aminopolynitrotriazoles. Structural Chemistry 22:3, pages 661-669.
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Jing Shang, Jianguo Zhang, Tonglai Zhang, Yuanjie Shu, Shaowen Zhang & Huisheng Huang. (2011)
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Study of Electronic Structure and Properties of Crystalline of 1,5‐Diamino‐1,2,3,4‐tetrazole
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Li Xiaohong, Zhang Ruizhou & Zhang Xianzhou. (2010) Computational study of imidazole derivative as high energetic materials. Journal of Hazardous Materials 183:1-3, pages 622-631.
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Miroslav Pospíšil, Pavel Vávra, Monica C. Concha, Jane S. Murray & Peter Politzer. (2009) A possible crystal volume factor in the impact sensitivities of some energetic compounds. Journal of Molecular Modeling 16:5, pages 895-901.
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Anthony D. Yau, Edward F. C. Byrd & Betsy M. Rice. (2009) An Investigation of KS-DFT Electron Densities used in Atoms-in-Molecules Studies of Energetic Molecules. The Journal of Physical Chemistry A 113:21, pages 6166-6171.
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