{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T07:12:02Z","timestamp":1782889922372,"version":"3.54.5"},"reference-count":29,"publisher":"Royal Society of Chemistry (RSC)","issue":"35","license":[{"start":{"date-parts":[[2026,8,1]],"date-time":"2026-08-01T00:00:00Z","timestamp":1785542400000},"content-version":"am","delay-in-days":577,"URL":"http:\/\/rsc.li\/journals-terms-of-use"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["12402442"],"award-info":[{"award-number":["12402442"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>Influence of molecular packing arrangements on the initial thermal decomposition mechanisms of 3,4-dinitrofurazanfuroxan (DNTF) was investigated using self-consistent charge density functional tight-binding (SCC-DFTB) molecular dynamics simulations.<\/jats:p>","DOI":"10.1039\/d5cp01115a","type":"journal-article","created":{"date-parts":[[2025,8,1]],"date-time":"2025-08-01T07:00:52Z","timestamp":1754031652000},"page":"18626-18634","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Molecular packing-dependent thermal decomposition pathways in 3,4-dinitrofurazanfuroxan: insights from SCC-DFTB molecular dynamics simulations"],"prefix":"10.1039","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1691-5745","authenticated-orcid":false,"given":"Shuangfei","family":"Zhu","sequence":"first","affiliation":[{"name":"School of Environment and Safety Engineering, North University of China, Taiyuan, 030051, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fangfang","family":"Hou","sequence":"additional","affiliation":[{"name":"School of Environment and Safety Engineering, North University of China, Taiyuan, 030051, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jinxuan","family":"Xue","sequence":"additional","affiliation":[{"name":"Shanxi Jiang Yang Xingan Civil Explosive Equipment Co., Ltd, Taiyuan, 030008, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ruijun","family":"Gou","sequence":"additional","affiliation":[{"name":"School of Environment and Safety Engineering, North University of China, Taiyuan, 030051, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8779-7424","authenticated-orcid":false,"given":"Shuhai","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Environment and Safety Engineering, North University of China, Taiyuan, 030051, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shangbiao","family":"Feng","sequence":"additional","affiliation":[{"name":"School of Environment and Safety Engineering, North University of China, Taiyuan, 030051, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yang","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Environment and Safety Engineering, North University of China, Taiyuan, 030051, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2025]]},"reference":[{"key":"D5CP01115A\/cit1\/1","doi-asserted-by":"crossref","first-page":"112466","DOI":"10.1016\/j.chemphys.2024.112466","volume":"588","author":"Zhu","year":"2025","journal-title":"Chem. Phys."},{"key":"D5CP01115A\/cit2\/1","doi-asserted-by":"crossref","first-page":"4192","DOI":"10.1021\/ja410020f","volume":"136","author":"Furman","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"D5CP01115A\/cit3\/1","doi-asserted-by":"crossref","first-page":"109555","DOI":"10.1016\/j.mtcomm.2024.109555","volume":"40","author":"Yang","year":"2024","journal-title":"Mater. Today Commun."},{"key":"D5CP01115A\/cit4\/1","doi-asserted-by":"crossref","first-page":"2613","DOI":"10.1021\/acs.jpcc.8b11324","volume":"123","author":"Islam","year":"2019","journal-title":"J. Phys. Chem. C"},{"key":"D5CP01115A\/cit5\/1","doi-asserted-by":"crossref","first-page":"695","DOI":"10.1021\/acs.jpca.4c06583","volume":"129","author":"Yang","year":"2025","journal-title":"J. Phys. Chem. A"},{"key":"D5CP01115A\/cit6\/1","doi-asserted-by":"crossref","first-page":"1520","DOI":"10.1039\/D1CP02881B","volume":"24","author":"Zhu","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D5CP01115A\/cit7\/1","doi-asserted-by":"crossref","first-page":"33470","DOI":"10.1021\/acsomega.1c04166","volume":"6","author":"Li","year":"2021","journal-title":"ACS Omega"},{"key":"D5CP01115A\/cit8\/1","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1007\/s00894-022-05095-x","volume":"28","author":"Bai","year":"2022","journal-title":"J. Mol. Model."},{"key":"D5CP01115A\/cit9\/1","doi-asserted-by":"crossref","first-page":"1185","DOI":"10.1007\/s10973-016-5666-5","volume":"126","author":"Zhang","year":"2016","journal-title":"J. Therm. Anal. Calorim."},{"key":"D5CP01115A\/cit10\/1","doi-asserted-by":"crossref","first-page":"133799","DOI":"10.1016\/j.energy.2024.133799","volume":"313","author":"Jiang","year":"2024","journal-title":"Energy"},{"key":"D5CP01115A\/cit11\/1","doi-asserted-by":"crossref","first-page":"4958","DOI":"10.1021\/acs.jpcc.4c00530","volume":"128","author":"Zhang","year":"2024","journal-title":"J. Phys. Chem. C"},{"key":"D5CP01115A\/cit12\/1","doi-asserted-by":"crossref","first-page":"292","DOI":"10.1007\/s00894-024-06094-w","volume":"30","author":"Han","year":"2024","journal-title":"J. Mol. Model."},{"key":"D5CP01115A\/cit13\/1","doi-asserted-by":"crossref","first-page":"50","DOI":"10.1007\/s00894-024-06269-5","volume":"31","author":"Li","year":"2025","journal-title":"J. Mol. Model."},{"key":"D5CP01115A\/cit14\/1","doi-asserted-by":"crossref","first-page":"7929","DOI":"10.1021\/acs.jpca.1c05876","volume":"125","author":"Zhu","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"D5CP01115A\/cit15\/1","doi-asserted-by":"crossref","first-page":"1237","DOI":"10.1002\/jhet.5570420634","volume":"42","author":"Sheremetev","year":"2005","journal-title":"J. Heterocycl. Chem."},{"key":"D5CP01115A\/cit16\/1","doi-asserted-by":"crossref","first-page":"2157","DOI":"10.1002\/jcc.21224","volume":"30","author":"Mart\u00ednez","year":"2009","journal-title":"J. Comput. Chem."},{"key":"D5CP01115A\/cit17\/1","doi-asserted-by":"crossref","first-page":"124101","DOI":"10.1063\/1.5143190","volume":"152","author":"Hourahine","year":"2020","journal-title":"J. Chem. Phys."},{"key":"D5CP01115A\/cit18\/1","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"D5CP01115A\/cit19\/1","doi-asserted-by":"crossref","first-page":"316","DOI":"10.1007\/s00214-005-0066-0","volume":"116","author":"Elstner","year":"2006","journal-title":"Theor. Chem. Acc."},{"key":"D5CP01115A\/cit20\/1","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1021\/ct100684s","volume":"7","author":"Gaus","year":"2011","journal-title":"J. Chem. Theory Comput."},{"key":"D5CP01115A\/cit21\/1","doi-asserted-by":"crossref","first-page":"338","DOI":"10.1021\/ct300849w","volume":"9","author":"Gaus","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"D5CP01115A\/cit22\/1","doi-asserted-by":"crossref","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","volume":"31","author":"Hoover","year":"1985","journal-title":"Phys. Rev. A: At., Mol., Opt. Phys."},{"key":"D5CP01115A\/cit23\/1","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1063\/1.447334","volume":"81","author":"Nos\u00e9","year":"1984","journal-title":"J. Chem. Phys."},{"key":"D5CP01115A\/cit24\/1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1143\/PTPS.103.1","volume":"103","author":"Shuichi","year":"1991","journal-title":"Prog. Theor. Phys. Suppl."},{"key":"D5CP01115A\/cit25\/1","doi-asserted-by":"crossref","first-page":"3733","DOI":"10.1103\/PhysRevE.59.3733","volume":"59","author":"Martys","year":"1999","journal-title":"Phys. Rev. E: Stat. Phys., Plasmas, Fluids, Relat. Interdiscip. Top."},{"key":"D5CP01115A\/cit26\/1","doi-asserted-by":"crossref","first-page":"3514","DOI":"10.1021\/jp211914e","volume":"116","author":"Guo","year":"2012","journal-title":"J. Phys. Chem. A"},{"key":"D5CP01115A\/cit27\/1","doi-asserted-by":"crossref","first-page":"21043","DOI":"10.1021\/jp404907b","volume":"117","author":"Rom","year":"2013","journal-title":"J. Phys. Chem. C"},{"key":"D5CP01115A\/cit28\/1","doi-asserted-by":"crossref","first-page":"5713","DOI":"10.1021\/acs.cgd.8b00929","volume":"18","author":"Zhang","year":"2018","journal-title":"Cryst. Growth Des."},{"key":"D5CP01115A\/cit29\/1","doi-asserted-by":"crossref","first-page":"122910","DOI":"10.1016\/j.jhazmat.2020.122910","volume":"398","author":"Li","year":"2020","journal-title":"J. Hazard. Mater."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2025\/CP\/D5CP01115A","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T05:34:24Z","timestamp":1782884064000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/27\/35\/18626-18634\/886334"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025]]},"references-count":29,"journal-issue":{"issue":"35","published-print":{"date-parts":[[2025,9,10]]}},"URL":"https:\/\/doi.org\/10.1039\/d5cp01115a","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025]]}}}