{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,14]],"date-time":"2026-07-14T22:48:23Z","timestamp":1784069303175,"version":"3.55.0"},"reference-count":32,"publisher":"Springer Science and Business Media LLC","issue":"9","license":[{"start":{"date-parts":[[2025,8,25]],"date-time":"2025-08-25T00:00:00Z","timestamp":1756080000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2025,8,25]],"date-time":"2025-08-25T00:00:00Z","timestamp":1756080000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"funder":[{"name":"National Natural Science Foundation of Jiangsu Province","award":["NO.BK20220352"],"award-info":[{"award-number":["NO.BK20220352"]}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2025,9]]},"DOI":"10.1007\/s00894-025-06482-w","type":"journal-article","created":{"date-parts":[[2025,8,25]],"date-time":"2025-08-25T06:54:10Z","timestamp":1756104850000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Electrostatic field modulation of high-nitrogen heterocycles: a computational study on energy and stability"],"prefix":"10.1007","volume":"31","author":[{"given":"Peng","family":"Zhang","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"MengJie","family":"Bo","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"YuQin","family":"Chu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yang","family":"Zhu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peng","family":"Ma","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2025,8,25]]},"reference":[{"issue":"12","key":"6482_CR1","doi-asserted-by":"publisher","first-page":"1646","DOI":"10.1039\/D3CC05920K","volume":"60","author":"AQP Kumar","year":"2024","unstructured":"Kumar AQP, Kumar N, Ghule VD, Dharavath S (2024) Zwitterionic fused pyrazolo-triazole based high performing energetic materials. Chem Commun 60(12):1646\u20131649. https:\/\/doi.org\/10.1039\/D3CC05920K","journal-title":"Chem Commun"},{"key":"6482_CR2","doi-asserted-by":"publisher","unstructured":"Zhang J, Feng Y, Bo Y, Staples RJ, Zhang J, Shreeve JNM (2021) One step closer to an ideal insensitive energetic molecule: 3, 5-diamino-6-hydroxy-2-oxide-4-nitropyrimidone and its derivatives. J Am Chem Soc 143(32):12665\u201312674. https:\/\/doi.org\/10.1021\/jacs.1c05292","DOI":"10.1021\/jacs.1c05292"},{"key":"6482_CR3","doi-asserted-by":"publisher","unstructured":"Tang Y, Huang W, Imler GH, Parrish DA, Shreeve JNM (2020) Enforced planar FOX-7-like molecules: a strategy for thermally stable and insensitive \u03c0-conjugated energetic materials. J Am Chem Soc 142(15):7153\u20137160. https:\/\/doi.org\/10.1021\/jacs.0c01640","DOI":"10.1021\/jacs.0c01640"},{"key":"6482_CR4","doi-asserted-by":"publisher","unstructured":"Zhou Y, Gao H, Jean\u2019ne MS (2020) Dinitromethyl groups enliven energetic salts. Energetic Mater Front 1(1):2\u201315. https:\/\/doi.org\/10.1016\/j.enmf.2020.04.001","DOI":"10.1016\/j.enmf.2020.04.001"},{"key":"6482_CR5","doi-asserted-by":"publisher","unstructured":"Kumar P, Kumar N, Ghule VD, Dharavath S (2024) Zwitterionic fused pyrazolo-triazole based high performing energetic materials. Chem Commun 60(12):1646\u20131649. https:\/\/doi.org\/10.1039\/D3CC05920K","DOI":"10.1039\/D3CC05920K"},{"key":"6482_CR6","doi-asserted-by":"publisher","unstructured":"Yan T, Cheng G, Yang H (2020) 1, 3, 4-Oxadiazole based thermostable energetic materials: synthesis and structure\u2013property relationship. New J Chem 44(16):6643\u20136651. https:\/\/doi.org\/10.1039\/D0NJ00518E","DOI":"10.1039\/D0NJ00518E"},{"key":"6482_CR7","doi-asserted-by":"publisher","first-page":"1619","DOI":"10.1007\/s11224-021-01740-y","volume":"32","author":"M Xiao","year":"2021","unstructured":"Xiao M, Jin X, Zhou J (2021) 1,2,5-oxadiazole-1,2,3,4-tetrazole-based high-energy materials: molecular design and screening. Struct Chem 32:1619\u20131628. https:\/\/doi.org\/10.1007\/s11224-021-01740-y","journal-title":"Struct Chem"},{"issue":"17","key":"6482_CR8","doi-asserted-by":"publisher","first-page":"7562","DOI":"10.1039\/D4NJ00898G","volume":"48","author":"S Wang","year":"2024","unstructured":"Wang S, Li C, Li S, Yin H, Ma Q, Chen FX (2024) A heat-resistant explosive featuring an N, N\u2032-ethylene bridged 1, 2, 4\u20131 H-triazole fused ring. New J Chem 48(17):7562\u20137565. https:\/\/doi.org\/10.1039\/D4NJ00898G","journal-title":"New J Chem"},{"key":"6482_CR9","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-021-04714-3","volume":"27","author":"Y Li","year":"2021","unstructured":"Li Y, Li Y, Jin S (2021) Molecular design of energetic tetrazine-triazole derivatives. J Mol Model 27:98. https:\/\/doi.org\/10.1007\/s00894-021-04714-3","journal-title":"J Mol Model"},{"key":"6482_CR10","doi-asserted-by":"publisher","unstructured":"Manzoor S, Tariq QUN, Zhang JG (2023) Tetrazole energetic salts based on various explosophores: recent overview of synthesis and energetic properties. Nitro\u2010Rich Energ Mater 239\u2013283. https:\/\/doi.org\/10.1002\/9783527832644.ch7","DOI":"10.1002\/9783527832644.ch7"},{"key":"6482_CR11","doi-asserted-by":"publisher","unstructured":"Luo Y, Zheng W, Wang X, Shen F (2022) Nitrification progress of nitrogen-rich heterocyclic energetic compounds: a review. Molecules 27(5):1465. https:\/\/doi.org\/10.3390\/molecules27051465","DOI":"10.3390\/molecules27051465"},{"key":"6482_CR12","doi-asserted-by":"publisher","unstructured":"He P, Zhang J G, Wu L, Wu J T, Zhang T L (2017) Sodium 1, 1\u2032-dinitramino-5, 5\u2032-bistetrazolate: a 3D metal-organic framework as green energetic material with good performance and thermo stability. Inorg Chim Acta 455:152\u2013157. https:\/\/doi.org\/10.1016\/j.ica.2016.10.031","DOI":"10.1016\/j.ica.2016.10.031"},{"issue":"74","key":"6482_CR13","doi-asserted-by":"publisher","first-page":"47063","DOI":"10.1039\/C7RA06290G","volume":"7","author":"DL Cao","year":"2017","unstructured":"Cao DL, Shi WJ, You M (2017) A dynamic prediction of stability fornitromethane in external electric field. RSC Adv 7(74):47063\u201347072. https:\/\/doi.org\/10.1039\/C7RA06290G","journal-title":"RSC Adv"},{"key":"6482_CR14","doi-asserted-by":"publisher","unstructured":"Wu X, Liu Z, Zhu W (2021) External electric field induced conformational changes as a buffer to increase the stability of CL-20\/HMX cocrystal and its pure components. Mater Today Commun 26:101696. https:\/\/doi.org\/10.1016\/j.mtcomm.2020.101696","DOI":"10.1016\/j.mtcomm.2020.101696"},{"key":"6482_CR15","unstructured":"Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Petersson GA, Nakatsuji H, Li X, Caricato M, Marenich AV, Bloino J, Janesko BG, Gomperts R, Mennucci B, Hratchian HP, Ortiz JV, Izmaylov AF, Sonnenberg JL, Williams, Ding F, Lipparini F, Egidi F, Going s J, Peng B, Petrone A, Henderson T, Ranasinghe D, Zakrzewski VG, Gao J, Rega N, Zheng G, Liang W, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vr even T, Throssell K, Montgomery JA Jr., Peralta JE, Ogliaro F, Bearpark MJ, Heyd JJ, Brothers EN, Kudin KN, Staroverov VN, Keith TA, Kobayashi R, Normand J, Raghavachari K, Rendell AP, Burant JC, Iyengar SS, Tomasi J, Cossi M, Millam JM, Klene M, Adamo C, Cammi R, Ochterski JW, Martin RL, Mor okuma K, Farkas O, Foresman JB, Fox DJ (2016) Gaussian 16, Rev. C.01, Wallingford, CT"},{"key":"6482_CR16","doi-asserted-by":"crossref","unstructured":"Xu X, Zhang R, Xia W, Ma P, Ma C, Pan Y, Jiang J (2022) Density functional theory study of CL-20\/Nitroimidazoles energetic cocrystals in an external electric field.\u00a0Comput Theoret Chem 1209:113607","DOI":"10.1016\/j.comptc.2022.113607"},{"key":"6482_CR17","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-023-05452-4","volume":"29","author":"R Zhang","year":"2023","unstructured":"Zhang R, Zhao M, Xia W (2023) Regulation of external electric field on sensitivity of ICM energetic materials. J Mol Model 29:62. https:\/\/doi.org\/10.1007\/s00894-023-05452-4","journal-title":"J Mol Model"},{"key":"6482_CR18","doi-asserted-by":"publisher","first-page":"546","DOI":"10.1016\/j.proeng.2017.12.047","volume":"211","author":"P Ma","year":"2018","unstructured":"Ma P, Pan Y, Jiang JC, Zhu SG (2018) Molecular dynamic simulation and density functional theory insight into the nitrogen rich explosive 1, 5-diaminotetrazole (DAT). Procedia Eng 211:546\u2013554. https:\/\/doi.org\/10.1016\/j.proeng.2017.12.047","journal-title":"Procedia Eng"},{"issue":"5","key":"6482_CR19","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"T Lu","year":"2012","unstructured":"Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33(5):580\u2013592. https:\/\/doi.org\/10.1002\/jcc.22885","journal-title":"J Comput Chem"},{"key":"6482_CR20","doi-asserted-by":"publisher","unstructured":"Lu T (2024) A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn. J Chem Phys 161(8). https:\/\/doi.org\/10.1063\/5.0216272","DOI":"10.1063\/5.0216272"},{"key":"6482_CR21","doi-asserted-by":"publisher","unstructured":"Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph 14(1):33\u201338. https:\/\/doi.org\/10.1016\/0263-7855.\u00a0(96)00018\u20135","DOI":"10.1016\/0263-7855"},{"key":"6482_CR22","doi-asserted-by":"publisher","unstructured":"Lu T, Chen F (2013) Bond order analysis based on the Laplacian of electron density in fuzzy overlap space. J Phys Chem A 117(14):3100\u20133108. https:\/\/doi.org\/10.1021\/jp4010345","DOI":"10.1021\/jp4010345"},{"key":"6482_CR23","doi-asserted-by":"publisher","unstructured":"Bader RF (1985) Atoms in molecules. Acc Chem Res 18(1):9\u201315. https:\/\/doi.org\/10.1021\/ar00109a003","DOI":"10.1021\/ar00109a003"},{"key":"6482_CR24","doi-asserted-by":"publisher","first-page":"145","DOI":"10.1007\/s00894-015-2699-9","volume":"21","author":"Fd Ren","year":"2015","unstructured":"Ren Fd, Dl C, Wj S (2015) A theoretical prediction of the possible trigger linkage of CH3NO2 and NH2NO2 in an external electric field. J Mol Model 21:145. https:\/\/doi.org\/10.1007\/s00894-015-2699-9","journal-title":"J Mol Model"},{"key":"6482_CR25","doi-asserted-by":"publisher","unstructured":"Xie ZB, Hu SQ, Cao X (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. Mol Phys 114(14):2164\u20132176. https:\/\/doi.org\/10.1080\/00268976.2016.1190038","DOI":"10.1080\/00268976.2016.1190038"},{"issue":"8","key":"6482_CR26","doi-asserted-by":"publisher","first-page":"5840","DOI":"10.1039\/C4CP04883K","volume":"17","author":"P He","year":"2015","unstructured":"He P, Zhang JG, Wang K, Yin X, Jin X, Zhang TL (2015) Extensive theoretical studies on two new members of the FOX-7 family: 5-(dinitromethylene)-1, 4-dinitramino-tetrazole and 1, 1\u2032-dinitro-4, 4\u2032-diamino-5, 5\u2032-bitetrazole as energetic compounds. Phys Chem Chem Phys 17(8):5840\u20135848. https:\/\/doi.org\/10.1039\/C4CP04883K","journal-title":"Phys Chem Chem Phys"},{"key":"6482_CR27","doi-asserted-by":"publisher","DOI":"10.1016\/j.tca.2021.179097","volume":"707","author":"P Ma","year":"2022","unstructured":"Ma P, Xu X, Zhang R, Ma C, Liu X, Hao L, Pan Y, Jiang J (2022) Synthesis, thermal hazard analysis and density functional theory study of nitroimidazoles. Thermochim Acta 707:179097. https:\/\/doi.org\/10.1016\/j.tca.2021.179097","journal-title":"Thermochim Acta"},{"issue":"48","key":"6482_CR28","doi-asserted-by":"publisher","first-page":"25881","DOI":"10.1039\/C3RA41572D","volume":"3","author":"S Manzetti","year":"2013","unstructured":"Manzetti S, Lu T (2013) Alternant conjugated oligomers with tunable and narrow HOMO\u2013LUMO gaps as sustainable nanowires. RSC Adv 3(48):25881\u201325890. https:\/\/doi.org\/10.1039\/C3RA41572D","journal-title":"RSC Adv"},{"issue":"24","key":"6482_CR29","doi-asserted-by":"publisher","first-page":"14767","DOI":"10.1021\/acsomega.0c01643","volume":"5","author":"L Hao","year":"2020","unstructured":"Hao L, Wang J, Zhai D, Ma P, Ma C, Pan Y, Jiang J (2020) Theoretical study on CL-20-based cocrystal energetic compounds in an external electric field. ACS Omega 5(24):14767\u201314775. https:\/\/doi.org\/10.1021\/acsomega.0c01643","journal-title":"ACS Omega"},{"key":"6482_CR30","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2022.108237","volume":"116","author":"X Xu","year":"2022","unstructured":"Xu X, Zhang R, Xia W, Ma P, Ma C (2022) Study on regulation effect of external electric field on energetic material 1-methyl-2, 4, 5-Trinitroimidazole. J Mol Graph Model 116:108237. https:\/\/doi.org\/10.1016\/j.jmgm.2022.108237","journal-title":"J Mol Graph Model"},{"issue":"1","key":"6482_CR31","doi-asserted-by":"publisher","first-page":"3","DOI":"10.1002\/qua.21663","volume":"109","author":"P Politzer","year":"2009","unstructured":"Politzer P, Murray JS (2009) Computed effects of electric fields upon the C-NO2 and N-NO2 bonds of nitromethane and dimethylnitramine. Int J Quantum Chem 109(1):3\u20137. https:\/\/doi.org\/10.1002\/qua.21663","journal-title":"Int J Quantum Chem"},{"issue":"4","key":"6482_CR32","first-page":"3","volume":"4","author":"P Politzer","year":"2007","unstructured":"Politzer P, Murray JS, Concha MC, Lane P (2007) Effects of electric fields upon energetic molecules: nitromethane and dimethylnitramine. Cent Eur J Energetic Mater 4(4):3\u201321","journal-title":"Cent Eur J Energetic Mater"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-025-06482-w.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-025-06482-w\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-025-06482-w.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,9,17]],"date-time":"2025-09-17T08:41:18Z","timestamp":1758098478000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-025-06482-w"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,8,25]]},"references-count":32,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2025,9]]}},"alternative-id":["6482"],"URL":"https:\/\/doi.org\/10.1007\/s00894-025-06482-w","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,8,25]]},"assertion":[{"value":"11 June 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"11 August 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"25 August 2025","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}}],"article-number":"255"}}