{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,2,26]],"date-time":"2025-02-26T05:21:17Z","timestamp":1740547277758,"version":"3.38.0"},"reference-count":76,"publisher":"American Chemical Society (ACS)","issue":"1","license":[{"start":{"date-parts":[[2024,12,27]],"date-time":"2024-12-27T00:00:00Z","timestamp":1735257600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2024,12,27]],"date-time":"2024-12-27T00:00:00Z","timestamp":1735257600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2024,12,27]],"date-time":"2024-12-27T00:00:00Z","timestamp":1735257600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001409","name":"Department of Science and Technology, Ministry of Science and Technology, India","doi-asserted-by":"publisher","award":["DST\/INSPIRE\/04\/2016\/001948"],"award-info":[{"award-number":["DST\/INSPIRE\/04\/2016\/001948"]}],"id":[{"id":"10.13039\/501100001409","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100018763","name":"Thapar Institute of Engineering and Technology","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100018763","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. B"],"published-print":{"date-parts":[[2025,1,9]]},"DOI":"10.1021\/acs.jpcb.4c05618","type":"journal-article","created":{"date-parts":[[2024,12,27]],"date-time":"2024-12-27T11:25:12Z","timestamp":1735298712000},"page":"88-95","source":"Crossref","is-referenced-by-count":0,"title":["Computational Insights into Hydrogen Atom Transfer Mediators in C\u2013H Activation Catalysis of Nonheme Fe(IV)O Complexes"],"prefix":"10.1021","volume":"129","author":[{"given":"Akanksha","family":"Katoch","sequence":"first","affiliation":[{"name":"Department of Chemistry and Biochemistry","place":["Patiala, India"]},{"name":"Thapar Institute of Engineering and Technology","place":["Patiala, India"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9452-6729","authenticated-orcid":true,"given":"Debasish","family":"Mandal","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry","place":["Patiala, India"]},{"name":"Thapar Institute of Engineering and Technology","place":["Patiala, India"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2024,12,27]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/ar700027f"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/ar700066p"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2009.02.028"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/cr9002193"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/ar100038u"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/ar700024g"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/ar100093z"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1055\/s-0033-1339299"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/cr100085k"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/cr900269x"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2009.02.008"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2012.08.002"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1039\/D2DT01529C"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1039\/D3DT03155A"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/ja509465w"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b11300"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/ar400258p"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/ja204008u"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/ja507346t"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/ja402688t"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.7b00442"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0709471104"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200701739"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2020.213397"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201904975"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.ica.2024.122292"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1039\/D4DT00063C"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.2c01504"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.9b01813"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/ejoc.202300360"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.1c03679"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/j.ica.2016.06.038"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/jo049887y"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/jo048418t"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.6b02482"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.0c02595"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/jo048656o"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/jo302483s"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200704292"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/ja308290r"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.5b00527"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1039\/b401050g"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/jo500789v"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1016\/j.molcata.2006.02.011"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1039\/b110451a"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b05195"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202211361"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b03255"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/ja408073m"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.7b00687"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1063\/1.464304"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/ct500522d"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/jz100359h"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1063\/1.430801"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1063\/1.448799"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/jz201224x"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(82)80012-2"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/cr9904009"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/jp810292n"},{"key":"ref61\/cit61","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A. V.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; D., Williams-Young, Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A., Jr., Peralta, J. E.; Ogliaro, F.; Bearpark, M. J.; Heyd, J. J.; Brothers, E. N.; Kudin, K. N.; Staroverov, V. N.; Keith, T. A.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A. P.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J. Gaussian 16, Revision C.01; Gaussian, Inc., Wallingford, CT, 2016."},{"key":"ref62\/cit62","unstructured":"Andrienko, G. A. Chemcraft Molecular Visualization Program, Version 1.8 (build 445)."},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1063\/1.1749604"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.35.1303"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23470"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1503739112"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.5b00861"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1021\/ar990028j"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1002\/anie.199005091"},{"key":"ref70\/cit70","unstructured":"Klinker, E. J. Ph.D. Dissertation, Department of Chemistry; University of Minnesota, Minneapolis, MN."},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200804029"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5b12077"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1039\/C8CP06134C"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1021\/jz200021y"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1038\/s41557-019-0319-5"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/jo0348017"}],"container-title":["The Journal of Physical Chemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.4c05618","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.4c05618","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,2,25]],"date-time":"2025-02-25T10:38:28Z","timestamp":1740479908000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpcb.4c05618"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,12,27]]},"references-count":76,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2025,1,9]]}},"alternative-id":["10.1021\/acs.jpcb.4c05618"],"URL":"https:\/\/doi.org\/10.1021\/acs.jpcb.4c05618","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"type":"print","value":"1520-6106"},{"type":"electronic","value":"1520-5207"}],"subject":[],"published":{"date-parts":[[2024,12,27]]}}}