{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,21]],"date-time":"2026-08-21T11:43:43Z","timestamp":1787312623401,"version":"build-2736575974"},"reference-count":60,"publisher":"Wiley","issue":"19","license":[{"start":{"date-parts":[[2021,5,11]],"date-time":"2021-05-11T00:00:00Z","timestamp":1620691200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2021,7,15]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    The two dissociation channels of HOOH, namely, HO\uf8ffOH and H\uf8ffOOH, in water and methanol are investigated using umbrella\u2010sampling ab initio molecular dynamics. Our potential of mean force calculations reveals the HO\uf8ffOH dissociation to be more favorable in methanol with a free energy barrier of 7.56\u2009kcal\/mol, while the H\uf8ffOOH dissociation possesses a free energy barrier of 11.46\u2009kcal\/mol. In water, the H\uf8ffOOH dissociation channel is more favorable (8.25\u2009kcal\/mol), while the HO\uf8ffOH dissociation process requires a higher free energy (11.28\u2009kcal\/mol). Such reaction favorability can be explained by inspecting the formation of secondary radical species during the course of multiple hydrogen donating\u2010accepting processes in each reaction channel. The radical species, that is, H\n                    <jats:sub>3<\/jats:sub>\n                    O\n                    <jats:sup>\u2022<\/jats:sup>\n                    (observed in water) and CH\n                    <jats:sub>3<\/jats:sub>\n                    OH\n                    <jats:sub>2<\/jats:sub>\n                    <jats:sup>\u2022<\/jats:sup>\n                    (observed in methanol), are the first subordinate species upon the HOO\uf8ffH dissociation. For the HO\uf8ffOH dissociation channel in methanol, the secondary species such as water and formaldehyde can be observed, while the re\u2010generation of HOOH in water can be spotted.\n                  <\/jats:p>","DOI":"10.1002\/jcc.26539","type":"journal-article","created":{"date-parts":[[2021,5,11]],"date-time":"2021-05-11T21:18:49Z","timestamp":1620767929000},"page":"1344-1353","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Dissociation of hydrogen peroxide in water and methanol through a biased molecular dynamics investigation"],"prefix":"10.1002","volume":"42","author":[{"given":"Hieu C.","family":"Dong","sequence":"first","affiliation":[{"name":"Future Materials and Devices Laboratory Institute of Fundamental and Applied Sciences, Duy Tan University  Ho Chi Minh City 700000 Vietnam"},{"name":"Faculty of Natural Sciences Duy Tan University  Da Nang 550000 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