{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,10]],"date-time":"2026-09-10T13:28:03Z","timestamp":1789046883525,"version":"build-2803163510"},"reference-count":90,"publisher":"American Chemical Society (ACS)","issue":"36","license":[{"start":{"date-parts":[[2026,8,27]],"date-time":"2026-08-27T00:00:00Z","timestamp":1787788800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,27]],"date-time":"2026-08-27T00:00:00Z","timestamp":1787788800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,27]],"date-time":"2026-08-27T00:00:00Z","timestamp":1787788800000},"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":["22473019"],"award-info":[{"award-number":["22473019"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,10]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>State-resolved dynamics of the OH + CH3OH hydrogen-abstraction reaction, OH + CH3OH \u2192 CH2OH + H2O (R1) and OH + CH3OH \u2192 CH3O + H2O (R2), has been investigated using full-dimensional quasi-classical trajectory (QCT) calculations on a recently developed high-accuracy potential energy surface (PES). Selective single-quantum excitation of five vibrational modes of CH3OH and rotational excitation of the OH radical were considered over a collision-energy range from 1 to 20 kcal\/mol. Product internal state distributions and energy partitioning were analyzed by the normal-mode analysis (NMA) method. The calculations show that both channels gradually approach a direct mechanism at high collision energies, with most of the available energy partitioned into product relative translation. Distinct product-state distributions are observed for the two channels and are closely related to transition-state geometrical relaxation and kinematic constraints. Excitation of different reactant modes leads to pronounced mode-specific effects. Rotational excitation mainly induces stereodynamical steering effects, while torsional excitation promotes energy transfer into low-frequency bending modes through intramolecular vibrational redistribution (IVR). More importantly, excitation of the high-frequency O\u2013H and C\u2013H stretching modes reveals strong anharmonic coupling and transient mode mixing in the transition-state region. In particular, the nominal spectator C\u2013H stretching modes actively participate in the reaction dynamics and significantly enhance the vibrational excitation of the H2O product. These results provide further insight into mode-specific energy flow and nonstatistical dynamics in polyatomic hydrogen-abstraction reactions.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c03929","type":"journal-article","created":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T20:18:29Z","timestamp":1788293909000},"page":"7127-7140","source":"Crossref","is-referenced-by-count":0,"title":["Final-State-Resolved\nDynamics of the OH + CH3OH Reaction from Full-Dimensional\nQuasi-Classical Trajectory Simulations"],"prefix":"10.1021","volume":"130","author":[{"given":"Kaisheng","family":"Song","sequence":"first","affiliation":[{"name":"Chongqing University , , ,","place":["Chongqing, P. R. China, 401331"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2392-8322","authenticated-orcid":true,"given":"Jun","family":"Li","sequence":"additional","affiliation":[{"name":"Chongqing University , , ,","place":["Chongqing, P. R. China, 401331"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,27]]},"reference":[{"issue":"1","key":"2026091008071196800_cit1","doi-asserted-by":"publisher","first-page":"26","DOI":"10.1039\/B509304J","article-title":"Imaging the dynamics of gas phase\nreactions","volume":"8","author":"Ashfold","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"22","key":"2026091008071196800_cit2","doi-asserted-by":"publisher","first-page":"15818","DOI":"10.1039\/D4CP00417E","article-title":"First-principles mode-specific\nreaction dynamics","volume":"26","author":"Czako\u0301","year":"2024","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"35","key":"2026091008071196800_cit3","doi-asserted-by":"publisher","first-page":"20820","DOI":"10.1039\/D2CP02978B","article-title":"Reaction dynamics of\nDiels\u2013Alder reactions from machine learned potentials","volume":"24","author":"Young","year":"2022","journal-title":"Phys. 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