{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T13:05:12Z","timestamp":1790255112617,"version":"4.1.0"},"reference-count":47,"publisher":"American Chemical Society (ACS)","issue":"38","license":[{"start":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T00:00:00Z","timestamp":1788912000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T00:00:00Z","timestamp":1788912000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T00:00:00Z","timestamp":1788912000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"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"}]},{"DOI":"10.13039\/501100019447","name":"Applied Basic Research Project of Shanxi Province, China","doi-asserted-by":"publisher","award":["202303021212173"],"award-info":[{"award-number":["202303021212173"]}],"id":[{"id":"10.13039\/501100019447","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,24]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>As novel isomeric nitrogen-rich energetic materials (NREMs), 1,2-di(2\u2032H-[1,5\u2032-bitetrazol]-5-yl) diazene (DTDA) and 2,2\u2032-azobis(1,5\u2032-bitetrazole) (T-N10B) have attracted considerable attention due to their excellent detonation performance. In this study, first-principles molecular dynamics simulations were employed to systematically investigate the differences in their initial thermal decomposition mechanisms. Results show that both T-N10B and DTDA share three major initial decomposition pathways, but T-N10B tends to initiate via inner\/outer tetrazole ring-opening, while DTDA prefers H atom dissociation and inner ring-opening. After initial decomposition, T-N10B releases large amounts of N2 in the subsequent two steps, whereas DTDA still undergoes extensive H atom dissociation\/transfer, leading to less N2 release. Notably, both molecules have specific tetrazole ring-opening sites. Furthermore, the significant H-transfer reactions during the early stage and the better tetrazole ring stability are key to DTDA\u2019s superior thermal stability, making it decompose more slowly than T-N10B. These findings will deepen the understanding of the energy release mechanism of tetrazole-based NREMs and provide important insights for the design of novel NREMs.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c03918","type":"journal-article","created":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T15:02:25Z","timestamp":1788966145000},"page":"7579-7592","source":"Crossref","is-referenced-by-count":0,"title":["Differences in\nthe Initial Thermal Decomposition Mechanisms\nof Isomeric Nitrogen-Rich Energetic Compounds: A First-Principles\nStudy of DTDA and T-N10B"],"prefix":"10.1021","volume":"130","author":[{"given":"Zeyuan","family":"Chen","sequence":"first","affiliation":[{"name":"North University of China , , , ,","place":["Taiyuan, Shanxi, China, 030051"]},{"name":"Taiyuan University of Science and Technology , , , ,","place":["Taiyuan, Shanxi, China, 030024"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guangrui","family":"Liu","sequence":"additional","affiliation":[{"name":"North University of China , , , ,","place":["Taiyuan, Shanxi, China, 030051"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yahong","family":"Chen","sequence":"additional","affiliation":[{"name":"North University of China , , , ,","place":["Taiyuan, Shanxi, China, 030051"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8779-7424","authenticated-orcid":true,"given":"Shuhai","family":"Zhang","sequence":"additional","affiliation":[{"name":"North University of China , , , ,","place":["Taiyuan, Shanxi, China, 030051"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1691-5745","authenticated-orcid":true,"given":"Shuangfei","family":"Zhu","sequence":"additional","affiliation":[{"name":"North University of China , , , ,","place":["Taiyuan, Shanxi, China, 030051"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,9]]},"reference":[{"issue":"19","key":"2026092408080634800_cit1","doi-asserted-by":"publisher","first-page":"8165","DOI":"10.1039\/D5MH00784D","article-title":"Direct C-C Linkage Coupled with Salt\nFormation: A Dual Strategy for High-Performance Tetrazole-Based Energetic\nMaterials","volume":"12","author":"Yu","year":"2025","journal-title":"Mater. Horiz."},{"issue":"22","key":"2026092408080634800_cit2","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202501187","article-title":"Direct Observation\nof Cyclo-Pentazolate\nAnion Decomposition in a Tailored Molecular Trap","volume":"137","author":"Zhang","year":"2025","journal-title":"Angew. Chem., Int. Ed."},{"issue":"19","key":"2026092408080634800_cit3","doi-asserted-by":"publisher","first-page":"2884","DOI":"10.1002\/adma.200602647","article-title":"Energetic Nitrogen Rich Salts of\nN,N-bis[1(2)H-tetrazol-5-yl]amine","volume":"19","author":"Guo","year":"2007","journal-title":"Adv. Mater."},{"issue":"15","key":"2026092408080634800_cit4","doi-asserted-by":"publisher","first-page":"7153","DOI":"10.1021\/jacs.0c01640","article-title":"Enforced\nPlanar FOX-7-Like Molecules: A Strategy for Thermally Stable and Insensitive\n\u03a0-Conjugated Energetic Materials","volume":"142","author":"Tang","year":"2020","journal-title":"J. Am.\nChem. Soc."},{"issue":"12","key":"2026092408080634800_cit5","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.abn3176","article-title":"Full-Nitro-Nitroamino Cooperative Action: Climbing\nthe Energy Peak of Benzenes with Enhanced Chemical Stability","volume":"8","author":"Sun","year":"2022","journal-title":"Sci. Adv."},{"issue":"35","key":"2026092408080634800_cit6","doi-asserted-by":"publisher","first-page":"41580","DOI":"10.1021\/acsami.3c09652","article-title":"2,2\u2032-Azobis(1,5\u2032-Bitetrazole)\nwith a N10 Chain and 1,5\u2032- Bitetrazolate-2N-Oxides: Construction\nof Highly Energetic Nitrogen- Rich Materials Based on C-N-Linked Tetrazoles","volume":"15","author":"Xu","year":"2023","journal-title":"ACS Appl. Mater. Interfaces"},{"issue":"31","key":"2026092408080634800_cit7","doi-asserted-by":"publisher","first-page":"5377","DOI":"10.1039\/D1CE00674F","article-title":"Imino-bridged N-Rich Energetic Materials:\nC4H3N17 and Their Derivatives Assembled\nfrom the Powerful\nCombination of Four Tetrazoles","volume":"23","author":"Liu","year":"2021","journal-title":"CrystEngComm"},{"issue":"14","key":"2026092408080634800_cit8","doi-asserted-by":"publisher","first-page":"6143","DOI":"10.1021\/jacs.2c00995","article-title":"Synthesis\nand Characterization of Binary, Highly Endothermic, and Extremely\nSensitive 2,2\u2032-Azobis(5-Azidotetrazole)","volume":"144","author":"Benz","year":"2022","journal-title":"J. Am. Chem. Soc."},{"issue":"47","key":"2026092408080634800_cit9","doi-asserted-by":"publisher","first-page":"25035","DOI":"10.1039\/D0TA08153A","article-title":"Synthesis and Properties\nof Salts Derived from C4N182-, C4N18H3-\nand C4N18H3- Anions","volume":"8","author":"Dong","year":"2020","journal-title":"J. Phys. Chem. A"},{"issue":"8","key":"2026092408080634800_cit10","doi-asserted-by":"publisher","first-page":"10211","DOI":"10.1021\/acsami.3c18514","article-title":"Enhancing\nConjugation Effect to Develop Nitrogen-Rich\nEnergetic Materials with Higher Energy and Stability","volume":"16","author":"Zhang","year":"2024","journal-title":"ACS Appl. Mater. Interfaces"},{"issue":"43","key":"2026092408080634800_cit11","doi-asserted-by":"publisher","first-page":"6062","DOI":"10.1039\/C9CC01777A","article-title":"Amino-Tetrazole\nFunctionalized Fused\nTriazolo-Triazine and Tetrazolo-Triazine Energetic Materials","volume":"55","author":"Wang","year":"2019","journal-title":"Chem. Commun."},{"issue":"42","key":"2026092408080634800_cit12","doi-asserted-by":"publisher","first-page":"16454","DOI":"10.1039\/C9NJ04524D","article-title":"Computational Insight\ninto a New Family of Functionalized Tetrazole-N-Oxides as High-Energy\nDensity Materials","volume":"43","author":"He","year":"2019","journal-title":"New J. Chem."},{"issue":"46","key":"2026092408080634800_cit13","doi-asserted-by":"publisher","first-page":"8099","DOI":"10.1039\/D2CE01405J","article-title":"Insensitive Nitrogen-Rich\nCompounds with a Planar 2D Configuration\nBased on an Imidazole-Tetrazole","volume":"24","author":"Qin","year":"2022","journal-title":"CrystEngComm"},{"issue":"9","key":"2026092408080634800_cit14","doi-asserted-by":"publisher","first-page":"4314","DOI":"10.1039\/C7TA00846E","article-title":"A Furazan-Fused\nPyrazole N-Oxide Via Unusual Cyclization","volume":"5","author":"Tang","year":"2017","journal-title":"J.\nPhys. Chem. A"},{"issue":"33","key":"2026092408080634800_cit15","doi-asserted-by":"publisher","first-page":"19248","DOI":"10.1039\/C9TA04677A","article-title":"Hunting for Advanced High-Energy-Density Materials\nwith Well-Balanced Energy and Safety through an Energetic Host\u2013Guest\nInclusion Strategy","volume":"7","author":"Wang","year":"2019","journal-title":"J. Phys. Chem. A"},{"issue":"11","key":"2026092408080634800_cit16","doi-asserted-by":"publisher","first-page":"2121","DOI":"10.1021\/acs.jpca.4c00509","article-title":"Initial Decomposition\nMechanism of NH3OH+N5- Crystal\nunder Thermal and Shock Loading: A First-Principles\nStudy","volume":"128","author":"Zhu","year":"2024","journal-title":"J. Phys. Chem. A"},{"issue":"4","key":"2026092408080634800_cit17","doi-asserted-by":"publisher","first-page":"1343","DOI":"10.1021\/jo701914y","article-title":"Retro-[3 + 2]-Cycloaddition Reactions\nin the Decomposition of Five-Membered Nitrogen-Containing Heterocycles","volume":"73","author":"da Silva","year":"2008","journal-title":"J. Org. Chem."},{"issue":"9","key":"2026092408080634800_cit18","doi-asserted-by":"publisher","first-page":"1743","DOI":"10.1021\/jp112374t","article-title":"Tautomerism and Thermal Decomposition\nof Tetrazole: High-Level ab Initio Study","volume":"115","author":"Kiselev","year":"2011","journal-title":"J.\nPhys. Chem. A"},{"issue":"28","key":"2026092408080634800_cit19","doi-asserted-by":"publisher","first-page":"19302","DOI":"10.1039\/D4CP00718B","article-title":"High Energy Barrier\nHydroxyl Radical Dissociation Mechanism of a Low Shock Sensitivity\nDihydroxylammonium 5,5\u2032-Bistetrazole-1,1\u2032-Diolate (TKX-50)\nExplosive","volume":"26","author":"Yang","year":"2024","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"23","key":"2026092408080634800_cit20","doi-asserted-by":"publisher","DOI":"10.1063\/1.4953552","article-title":"Initial\nMechanisms for the Unimolecular Decomposition\nof Electronically Excited Nitrogen-Rich Energetic Materials with Tetrazole\nRings: 1-DTE, 5-DTE, BTA, and BTH","volume":"144","author":"Yuan","year":"2016","journal-title":"J. Chem.\nPhys."},{"issue":"20","key":"2026092408080634800_cit21","doi-asserted-by":"publisher","first-page":"7221","DOI":"10.1021\/acs.langmuir.3c00928","article-title":"Monitoring\nthe Micro-Structural Evolution Mechanism of Next-Generation Ultra-High-Energy\nAll-Nitrogen Materials: A Molecular Dynamic Study","volume":"39","author":"Wu","year":"2023","journal-title":"Langmuir"},{"key":"2026092408080634800_cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.fuel.2020.117434","article-title":"Thermal Hazard\nAnalysis and Initial Decomposition Mechanism of 5-(4-Pyridyl)Tetrazolate-Methylene\nTetrazole","volume":"269","author":"Ni","year":"2020","journal-title":"Fuel"},{"issue":"3","key":"2026092408080634800_cit23","doi-asserted-by":"publisher","first-page":"695","DOI":"10.1021\/acs.jpca.4c06583","article-title":"Anisotropic Shock Response\nof 3,4-Dinitropyrazole Revealed by First-Principles\nCalculations","volume":"129","author":"Yang","year":"2025","journal-title":"J. Phys. Chem. A"},{"issue":"18","key":"2026092408080634800_cit24","doi-asserted-by":"publisher","first-page":"10057","DOI":"10.1021\/acs.jpcc.1c01056","article-title":"Polymorph-Dependent\nInitial Thermal Decay Mechanism of Energetic Materials: A Case of\n1,3,5,7-Tetranitro-1,3,5,7-Tetrazocane","volume":"125","author":"Liu","year":"2021","journal-title":"J. Phys.\nChem. C"},{"issue":"27","key":"2026092408080634800_cit25","doi-asserted-by":"publisher","first-page":"16565","DOI":"10.1021\/acs.jpcc.9b04126","article-title":"Difference in the Thermal\nStability of Polymorphic Organic Crystals: A Comparative Study of\nthe Early Events of the Thermal Decay of 2,4,6,8,10,12-Hexanitro-2,4,6,8,10,12-Hexaazaisowurtzitane\n(CL-20) Polymorphs under the Volume Constraint Condition","volume":"123","author":"Liu","year":"2019","journal-title":"J. Phys. Chem. C"},{"issue":"13","key":"2026092408080634800_cit26","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.100.136406","article-title":"Restoring the Density-Gradient\nExpansion for Exchange in Solids and Surfaces","volume":"100","author":"Perdew","year":"2008","journal-title":"Phys. Rev. Lett."},{"issue":"11","key":"2026092408080634800_cit27","doi-asserted-by":"publisher","DOI":"10.1063\/1.2770708","article-title":"Gaussian Basis Sets\nfor Accurate Calculations on Molecular\nSystems in Gas and Condensed Phases","volume":"127","author":"VandeVondele","year":"2007","journal-title":"J. Chem.\nPhys."},{"issue":"15","key":"2026092408080634800_cit28","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344","article-title":"A Consistent and Accurate\nab Initio Parametrization of Density Functional Dispersion Correction\n(DFT-D) for the 94 Elements H-Pu","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"issue":"14","key":"2026092408080634800_cit29","doi-asserted-by":"publisher","first-page":"3514","DOI":"10.1021\/jp211914e","article-title":"Reactive Molecular Dynamics Simulation\nof Solid Nitromethane Impact on (010) Surfaces Induced and Nonimpact\nThermal Decomposition","volume":"116","author":"Guo","year":"2012","journal-title":"J. Phys. Chem. A"},{"issue":"1","key":"2026092408080634800_cit30","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: Visual\nMolecular Dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graphics"},{"issue":"19","key":"2026092408080634800_cit31","doi-asserted-by":"publisher","DOI":"10.1063\/5.0007045","article-title":"CP2K: An Electronic\nStructure and Molecular Dynamics Software Package-Quickstep: Efficient\nand Accurate Electronic Structure Calculations","volume":"152","author":"Ku\u0308hne","year":"2020","journal-title":"J. Chem. Phys."},{"issue":"1","key":"2026092408080634800_cit32","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1002\/wcms.1159","article-title":"CP2K: Atomistic\nSimulations of Condensed Matter Systems","volume":"4","author":"Hutter","year":"2014","journal-title":"WIRES\nComput. Mol. Sci."},{"issue":"2","key":"2026092408080634800_cit33","doi-asserted-by":"publisher","first-page":"103","DOI":"10.1016\/j.cpc.2004.12.014","article-title":"Quickstep: Fast and Accurate Density\nFunctional Calculations Using a Mixed Gaussian and Plane Waves Approach","volume":"167","author":"VandeVondele","year":"2005","journal-title":"Comput. Phys. Commun."},{"issue":"8","key":"2026092408080634800_cit34","doi-asserted-by":"publisher","DOI":"10.1063\/5.0216272","article-title":"A Comprehensive\nElectron Wavefunction Analysis Toolbox for Chemists, Multiwfn","volume":"161","author":"Lu","year":"2024","journal-title":"J. Chem. Phys."},{"issue":"5","key":"2026092408080634800_cit35","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: A Multifunctional\nWavefunction Analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"issue":"3","key":"2026092408080634800_cit36","doi-asserted-by":"publisher","first-page":"156","DOI":"10.1016\/j.fpc.2021.04.001","article-title":"Rapid Fragmentation\nContributing to the Low Heat Resistance of Energetic Materials","volume":"1","author":"Wang","year":"2021","journal-title":"FirePhysChem"},{"key":"2026092408080634800_cit37","doi-asserted-by":"publisher","DOI":"10.1016\/j.matchemphys.2025.131133","article-title":"Thermal and Shock-Induced Decomposition Mechanisms of Stereoisomeric\nEnergetic Compounds: A ReaxFF-Lg Molecular Dynamics Study of Mannitol\nHexanitrate (MHN) and Sorbitol Hexanitrate (SHN)","volume":"344","author":"Zhu","year":"2025","journal-title":"Mater. Chem. Phys."},{"issue":"15","key":"2026092408080634800_cit38","doi-asserted-by":"publisher","first-page":"5483","DOI":"10.1021\/ja808196e","article-title":"Nitrogen-Rich Heterocycles\nas Reactivity Retardants in Shocked Insensitive Explosives","volume":"131","author":"Manaa","year":"2009","journal-title":"J. Am. Chem. Soc."},{"issue":"3","key":"2026092408080634800_cit39","doi-asserted-by":"publisher","DOI":"10.1002\/qua.70153","article-title":"Molecular and Crystalline Origins\nof Stability and Sensitivity in\nIsomeric Nitrogen-Rich Energetic Compounds: A Case of DTDA and T-N10B","volume":"126","author":"Chen","year":"2026","journal-title":"Int. J. Quantum Chem."},{"issue":"43","key":"2026092408080634800_cit40","doi-asserted-by":"publisher","first-page":"9904","DOI":"10.1021\/jp0538464","article-title":"Comparison\nof the Aim Delocalization Index and the Mayer and Fuzzy Atom Bond\nOrders","volume":"109","author":"Matito","year":"2005","journal-title":"J. Phys. Chem. A"},{"issue":"14","key":"2026092408080634800_cit41","doi-asserted-by":"publisher","first-page":"3100","DOI":"10.1021\/jp4010345","article-title":"Bond Order Analysis\nBased on the Laplacian of Electron\nDensity in Fuzzy Overlap Space","volume":"117","author":"Lu","year":"2013","journal-title":"J. Phys. Chem.\nA"},{"issue":"2","key":"2026092408080634800_cit42","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-019-2541-z","article-title":"A Simple Method of Identifying \u03a0 Orbitals for\nNon-Planar Systems and a Protocol of Studying \u03a0 Electronic Structure","volume":"139","author":"Lu","year":"2020","journal-title":"Theor. Chem. Acc."},{"issue":"29","key":"2026092408080634800_cit43","doi-asserted-by":"publisher","first-page":"6606","DOI":"10.1021\/jp052179b","article-title":"Multicenter Bond\nIndices as a New\nMeans for the Quantitative Characterization of Homoaromaticity","volume":"109","author":"Ponec","year":"2005","journal-title":"J. Phys. Chem. A"},{"issue":"30","key":"2026092408080634800_cit44","doi-asserted-by":"publisher","first-page":"18593","DOI":"10.1021\/acs.jpcc.9b06302","article-title":"Aromaticity of Hu\u0308ckel and\nMobius Topologies Involved in Conformation Conversion of Macrocyclic\n[32] Octaphyrin(1.0. 1.0. 1.0. 1.0): Refined Evidence from Multiple\nVisual Criteria","volume":"123","author":"Liu","year":"2019","journal-title":"J. Phys. Chem. C"},{"issue":"9","key":"2026092408080634800_cit45","doi-asserted-by":"publisher","first-page":"1738","DOI":"10.1021\/jp962510e","article-title":"Investigation of Some Properties of Multicenter Bond Indices","volume":"101","author":"Ponec","year":"1997","journal-title":"J. Phys. Chem. A"},{"issue":"26","key":"2026092408080634800_cit46","doi-asserted-by":"publisher","first-page":"6317","DOI":"10.1021\/ja960582d","article-title":"Nucleus-Independent Chemical Shifts: A Simple and Efficient\nAromaticity Probe","volume":"118","author":"Schleyer","year":"1996","journal-title":"J. Am. Chem. Soc."},{"issue":"5","key":"2026092408080634800_cit47","doi-asserted-by":"publisher","first-page":"2397","DOI":"10.1039\/C8CP06350H","article-title":"Reversible Intramolecular\nHydrogen Transfer: A Completely New Mechanism for Low Impact Sensitivity\nof Energetic Materials","volume":"21","author":"Xiong","year":"2019","journal-title":"Phys. Chem. Chem. Phys."}],"container-title":["The Journal of Physical\nChemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.6c03918","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/38\/7579\/68462773\/acs.jpca.6c03918.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/38\/7579\/68462773\/acs.jpca.6c03918.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T12:30:40Z","timestamp":1790253040000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article\/130\/38\/7579\/5427162\/Differences-in-the-Initial-Thermal-Decomposition"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,9]]},"references-count":47,"journal-issue":{"issue":"38","published-online":{"date-parts":[[2026,9,9]]},"published-print":{"date-parts":[[2026,9,24]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpca.6c03918","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,9]]}}}