{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T22:14:29Z","timestamp":1792016069483,"version":"4.4.0"},"reference-count":39,"publisher":"Royal Society of Chemistry (RSC)","issue":"38","license":[{"start":{"date-parts":[[2025,9,16]],"date-time":"2025-09-16T00:00:00Z","timestamp":1757980800000},"content-version":"vor","delay-in-days":258,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/3.0\/"}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>\n                    Theory reveals the reactive oxygen species (ROS) responsible for oxidative degradation (OD) of amine solvents during CO\n                    <jats:sub>2<\/jats:sub>\n                    capture. Further computations identify the metal complexes responsible for ROS generation and the initiation step of OD.\n                  <\/jats:p>","DOI":"10.1039\/d5cp02617b","type":"journal-article","created":{"date-parts":[[2025,9,16]],"date-time":"2025-09-16T12:01:03Z","timestamp":1758024063000},"page":"20787-20793","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Revealing the dominant reactive oxygen species in aqueous amine solutions for carbon capture"],"prefix":"10.1039","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-3361-0191","authenticated-orcid":false,"given":"Dipam","family":"Patel","sequence":"first","affiliation":[{"name":"McKetta Department of Chemical Engineering, University of Texas at Austin, Austin, Texas 78712, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9861-0143","authenticated-orcid":false,"given":"Jiwon","family":"Yu","sequence":"additional","affiliation":[{"name":"McKetta Department of Chemical Engineering, University of Texas at Austin, Austin, Texas 78712, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5538-9426","authenticated-orcid":false,"given":"Gyeong S.","family":"Hwang","sequence":"additional","affiliation":[{"name":"McKetta Department of Chemical Engineering, University of Texas at Austin, Austin, Texas 78712, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2025]]},"reference":[{"key":"D5CP02617B\/cit1\/1","doi-asserted-by":"crossref","first-page":"1062","DOI":"10.1039\/C7EE02342A","volume":"11","author":"Bui","year":"2018","journal-title":"Energy Environ. Sci."},{"key":"D5CP02617B\/cit2\/1","doi-asserted-by":"crossref","first-page":"771","DOI":"10.1016\/j.egypro.2009.01.102","volume":"1","author":"Bedell","year":"2009","journal-title":"Energy Procedia"},{"key":"D5CP02617B\/cit3\/1","doi-asserted-by":"crossref","first-page":"9068","DOI":"10.1021\/ie9004749","volume":"48","author":"Lepaumier","year":"2009","journal-title":"Ind. Eng. Chem. Res."},{"key":"D5CP02617B\/cit4\/1","doi-asserted-by":"crossref","first-page":"1770","DOI":"10.1016\/j.egypro.2013.06.053","volume":"37","author":"Fredriksen","year":"2013","journal-title":"Energy Proc."},{"key":"D5CP02617B\/cit5\/1","doi-asserted-by":"crossref","first-page":"4178","DOI":"10.1021\/ie010697c","volume":"41","author":"Chi","year":"2002","journal-title":"Ind. Eng. Chem. Res."},{"key":"D5CP02617B\/cit6\/1","doi-asserted-by":"crossref","first-page":"1652","DOI":"10.1126\/science.1176731","volume":"325","author":"Rochelle","year":"2009","journal-title":"Science"},{"key":"D5CP02617B\/cit7\/1","volume-title":"Gaussian 16 Rev. C.01","author":"Frisch","year":"2016","unstructured":"M. J.Frisch ,  G. W.Trucks ,  H. B.Schlegel ,  G. E.Scuseria ,  M. A.Robb ,  J. R.Cheeseman ,  G.Scalmani ,  V.Barone ,  G. A.Petersson ,  H.Nakatsuji ,  X.Li ,  M.Caricato ,  A. V.Marenich ,  J.Bloino ,  B. G.Janesko ,  R.Gomperts ,  B.Mennucci ,  H. P.Hratchian ,  J. V.Ortiz ,  A. F.Izmaylov ,  J. L.Sonnenberg ,  D.Williams-Young ,  F.Ding ,  F.Lipparini ,  F.Egidi ,  J.Goings ,  B.Peng ,  A.Petrone ,  T.Henderson ,  D.Ranasinghe ,  V. G.Zakrzewski ,  J.Gao ,  N.Rega ,  G.Zheng ,  W.Liang ,  M.Hada ,  M.Ehara ,  K.Toyota ,  R.Fukuda ,  J.Hasegawa ,  M.Ishida ,  T.Nakajima ,  Y.Honda ,  O.Kitao ,  H.Nakai ,  T.Vreven ,  K.Throssell ,  J. A.Montgomery, Jr. ,  J. E.Peralta ,  F.Ogliaro ,  M. J.Bearpark ,  J. J.Heyd ,  E. N.Brothers ,  K. N.Kudin ,  V. N.Staroverov ,  T. A.Keith ,  R.Kobayashi ,  J.Normand ,  K.Raghavachari ,  A. P.Rendell ,  J. C.Burant ,  S. S.Iyengar ,  J.Tomasi ,  M.Cossi ,  J. M.Millam ,  M.Klene ,  C.Adamo ,  R.Cammi ,  J. W.Ochterski ,  R. L.Martin ,  K.Morokuma ,  O.Farkas ,  J. B.Foresman  and  D. J.Fox ,  Gaussian 16 Rev. C.01 ,  2016"},{"key":"D5CP02617B\/cit8\/1","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke","year":"1993","journal-title":"J. Chem. Phys."},{"key":"D5CP02617B\/cit9\/1","doi-asserted-by":"crossref","first-page":"215","DOI":"10.1007\/s00214-007-0310-x","volume":"120","author":"Zhao","year":"2008","journal-title":"Theor. Chem. Acc."},{"key":"D5CP02617B\/cit10\/1","doi-asserted-by":"crossref","first-page":"6378","DOI":"10.1021\/jp810292n","volume":"113","author":"Marenich","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"D5CP02617B\/cit11\/1","doi-asserted-by":"crossref","first-page":"24077","DOI":"10.1039\/D2RA03907A","volume":"12","author":"Orjuela","year":"2022","journal-title":"RSC Adv."},{"key":"D5CP02617B\/cit12\/1","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","volume":"393","author":"Yanai","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"D5CP02617B\/cit13\/1","doi-asserted-by":"crossref","first-page":"2471","DOI":"10.1103\/PhysRevLett.55.2471","volume":"55","author":"Car","year":"1985","journal-title":"Phys. Rev. Lett."},{"key":"D5CP02617B\/cit14\/1","doi-asserted-by":"crossref","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"Becke","year":"1988","journal-title":"Phys. Rev. A: At., Mol., Opt. Phys."},{"key":"D5CP02617B\/cit15\/1","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee","year":"1988","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D5CP02617B\/cit16\/1","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1016\/j.chemphys.2016.06.006","volume":"475","author":"Lespade","year":"2016","journal-title":"Chem. Phys."},{"key":"D5CP02617B\/cit17\/1","doi-asserted-by":"crossref","first-page":"800","DOI":"10.1021\/jp809270d","volume":"113","author":"Li","year":"2009","journal-title":"J. Phys. Chem. A"},{"key":"D5CP02617B\/cit18\/1","doi-asserted-by":"crossref","first-page":"1993","DOI":"10.1103\/PhysRevB.43.1993","volume":"43","author":"Troullier","year":"1991","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D5CP02617B\/cit19\/1","doi-asserted-by":"crossref","first-page":"1425","DOI":"10.1103\/PhysRevLett.48.1425","volume":"48","author":"Kleinman","year":"1982","journal-title":"Phys. Rev. Lett."},{"key":"D5CP02617B\/cit20\/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":"D5CP02617B\/cit21\/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":"D5CP02617B\/cit22\/1","doi-asserted-by":"crossref","first-page":"2635","DOI":"10.1063\/1.463940","volume":"97","author":"Martyna","year":"1992","journal-title":"J. Chem. Phys."},{"key":"D5CP02617B\/cit23\/1","doi-asserted-by":"crossref","first-page":"1961","DOI":"10.1016\/j.cpc.2009.05.011","volume":"180","author":"Bonomi","year":"2009","journal-title":"Comput. Phys. Commun."},{"key":"D5CP02617B\/cit24\/1","doi-asserted-by":"crossref","first-page":"12562","DOI":"10.1073\/pnas.202427399","volume":"99","author":"Laio","year":"2002","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"D5CP02617B\/cit25\/1","doi-asserted-by":"crossref","first-page":"020603","DOI":"10.1103\/PhysRevLett.100.020603","volume":"100","author":"Barducci","year":"2008","journal-title":"Phys. Rev. Lett."},{"key":"D5CP02617B\/cit26\/1","first-page":"98","volume-title":"MDAnalysis: A Python Package for the Rapid Analysis of Molecular Dynamics Simulations","author":"Gowers","year":"2016","unstructured":"R.Gowers ,  M.Linke ,  J.Barnoud ,  T.Reddy ,  M.Melo ,  S.Seyler ,  J.Doma\u0144ski ,  D.Dotson ,  S.Buchoux ,  I.Kenney  and  O.Beckstein ,  MDAnalysis: A Python Package for the Rapid Analysis of Molecular Dynamics Simulations ,  Austin, Texas ,  2016 ,  pp. 98\u2013105"},{"key":"D5CP02617B\/cit27\/1","doi-asserted-by":"crossref","first-page":"2319","DOI":"10.1002\/jcc.21787","volume":"32","author":"Michaud-Agrawal","year":"2011","journal-title":"J. Comput. Chem."},{"key":"D5CP02617B\/cit28\/1","doi-asserted-by":"crossref","first-page":"9845","DOI":"10.1039\/C9CP01532A","volume":"21","author":"Smith","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D5CP02617B\/cit29\/1","doi-asserted-by":"crossref","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D5CP02617B\/cit30\/1","doi-asserted-by":"crossref","first-page":"7010","DOI":"10.1063\/1.480097","volume":"111","author":"Henkelman","year":"1999","journal-title":"J. Chem. Phys."},{"key":"D5CP02617B\/cit31\/1","doi-asserted-by":"crossref","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"Perdew","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"D5CP02617B\/cit32\/1","doi-asserted-by":"crossref","first-page":"1758","DOI":"10.1103\/PhysRevB.59.1758","volume":"59","author":"Kresse","year":"1999","journal-title":"Phys. Rev. B: Condens. Matter Mater. Phys."},{"key":"D5CP02617B\/cit33\/1","volume-title":"Singlet Oxygen: Applications in Biosciences and Nanosciences","author":"Krumova","year":"2016","unstructured":"K.Krumova  and  G.Cosa , in  Singlet Oxygen: Applications in Biosciences and Nanosciences , ed.  S. Nonell ,  C. Flors ,  S. Nonell  and  C. Flors ,  The Royal Society of Chemistry ,  2016"},{"key":"D5CP02617B\/cit34\/1","doi-asserted-by":"crossref","first-page":"683","DOI":"10.1007\/s00027-012-0251-x","volume":"74","author":"Burns","year":"2012","journal-title":"Aquat. Sci."},{"key":"D5CP02617B\/cit35\/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":"D5CP02617B\/cit36\/1","doi-asserted-by":"crossref","first-page":"111","DOI":"10.12677\/JAPC.2015.44013","volume":"04","author":"Meng","year":"2015","journal-title":"J. Adv. Phys. Chem."},{"key":"D5CP02617B\/cit37\/1","doi-asserted-by":"crossref","first-page":"15505","DOI":"10.1021\/acs.iecr.5c01400","volume":"64","author":"Yu","year":"2025","journal-title":"Ind. Eng. Chem. Res."},{"key":"D5CP02617B\/cit38\/1","doi-asserted-by":"crossref","first-page":"5597","DOI":"10.1021\/jp952903y","volume":"100","author":"Han","year":"1996","journal-title":"J. Phys. Chem."},{"key":"D5CP02617B\/cit39\/1","first-page":"809","volume":"72","author":"Lushchak","year":"2007","journal-title":"Biochemistry"}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2025\/CP\/D5CP02617B","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T04:58:08Z","timestamp":1782881888000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/27\/38\/20787-20793\/887063"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025]]},"references-count":39,"journal-issue":{"issue":"38","published-print":{"date-parts":[[2025,10,2]]}},"URL":"https:\/\/doi.org\/10.1039\/d5cp02617b","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025]]}}}