{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,26]],"date-time":"2026-06-26T12:26:04Z","timestamp":1782476764900,"version":"3.54.5"},"reference-count":98,"publisher":"AIP Publishing","issue":"14","funder":[{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["2305164"],"award-info":[{"award-number":["2305164"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2025,4,14]]},"abstract":"<jats:p>The nitrate anion (NO3\u2212) is abundant in environmental aqueous phases, including aerosols, surface waters, and snow, where its photolysis releases nitrogen oxides back into the atmosphere. Nitrate photolysis occurs via two channels: (1) the formation of NO2 and O\u2212 and (2) the formation of NO2\u2212 and O(3P). The occurrence of two reaction channels with very low quantum yield (\u223c1%) highlights the critical role of the solvation environment and spin-forbidden electronic transitions, which remain unexplained at the molecular level. We investigate the two photolysis channels in water using quantum chemical calculations and first-principles molecular dynamics simulations with hybrid density functional theory and enhanced sampling. We find that spin-forbidden absorption to the triplet state (T1) is possible but occurs at a rate \u223c15 times weaker than the spin-allowed transition to the singlet state (S1). A metastable solvation cage complex requires additional thermal energy to dissociate the N\u2013O bond, allowing for recombination or non-radiative deactivation. Our results explain the temperature dependence of photolysis, linked to hydrogen bond rearrangement in the solvation shell. This work provides new molecular insights into nitrate photolysis and its low quantum yield under environmental conditions.<\/jats:p>","DOI":"10.1063\/5.0262438","type":"journal-article","created":{"date-parts":[[2025,4,14]],"date-time":"2025-04-14T06:01:01Z","timestamp":1744610461000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":2,"title":["Revealing the photochemical pathways of nitrate in water through first-principles simulations"],"prefix":"10.1063","volume":"162","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7811-8314","authenticated-orcid":false,"given":"Kam-Tung","family":"Chan","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of California 1 , Davis, California 95616,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5233-6951","authenticated-orcid":false,"given":"Margaret L.","family":"Berrens","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of California 1 , Davis, California 95616,","place":["USA"]},{"name":"Quantum Simulations Group, Physics Division, Lawrence Livermore National Laboratory 2 , Livermore, California 94550,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4183-2941","authenticated-orcid":false,"given":"Zekun","family":"Chen","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of California 1 , Davis, California 95616,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0865-9195","authenticated-orcid":false,"given":"C. William","family":"McCurdy","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of California 1 , Davis, California 95616,","place":["USA"]},{"name":"Chemical Sciences Division, Lawrence Berkeley National Laboratory 3 , Berkeley, California 94720,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5373-0459","authenticated-orcid":false,"given":"Cort","family":"Anastasio","sequence":"additional","affiliation":[{"name":"Department of Land, Air, and Water Resources, University of California 4 , Davis, California 95616,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2150-4182","authenticated-orcid":false,"given":"Davide","family":"Donadio","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of California 1 , Davis, California 95616,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2025,4,14]]},"reference":[{"key":"2025041406005430900_c1","volume-title":"Introduction to Atmospheric Chemistry","year":"1999"},{"key":"2025041406005430900_c2","volume-title":"Atmospheric Chemistry and Physics: From Air Pollution to Climate Change","year":"2016"},{"key":"2025041406005430900_c3","doi-asserted-by":"publisher","first-page":"48","DOI":"10.1007\/s11783-023-1648-6","volume":"17","year":"2022","journal-title":"Front. Environ. Sci. Eng."},{"key":"2025041406005430900_c4","doi-asserted-by":"publisher","first-page":"6278","DOI":"10.1021\/j100333a022","volume":"92","year":"1988","journal-title":"J.\u00a0Phys. Chem."},{"key":"2025041406005430900_c5","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/s1010-6030(99)00155-0","volume":"128","year":"1999","journal-title":"J.\u00a0Photochem. Photobiol., A"},{"key":"2025041406005430900_c6","volume-title":"Chemistry of the Upper and Lower Atmosphere: Theory, Experiments, and Applications","year":"1999"},{"key":"2025041406005430900_c7","doi-asserted-by":"publisher","first-page":"489","DOI":"10.1038\/nature17195","volume":"532","year":"2016","journal-title":"Nature"},{"key":"2025041406005430900_c8","doi-asserted-by":"publisher","first-page":"4081","DOI":"10.5194\/acp-17-4081-2017","volume":"17","year":"2017","journal-title":"Atmos. Chem. Phys."},{"key":"2025041406005430900_c9","doi-asserted-by":"publisher","first-page":"6327","DOI":"10.5194\/acp-22-6327-2022","volume":"22","year":"2022","journal-title":"Atmos. Chem. Phys."},{"key":"2025041406005430900_c10","doi-asserted-by":"publisher","first-page":"1227","DOI":"10.5194\/acp-23-1227-2023","volume":"23","year":"2023","journal-title":"Atmos. Chem. Phys."},{"key":"2025041406005430900_c11","doi-asserted-by":"publisher","first-page":"6113","DOI":"10.5194\/acp-23-6113-2023","volume":"23","year":"2023","journal-title":"Atmos. Chem. Phys."},{"key":"2025041406005430900_c12","doi-asserted-by":"publisher","first-page":"4387","DOI":"10.1021\/acs.est.6b06370","volume":"51","year":"2017","journal-title":"Environ. Sci. Technol."},{"key":"2025041406005430900_c13","doi-asserted-by":"publisher","first-page":"443","DOI":"10.1021\/es00159a004","volume":"21","year":"1987","journal-title":"Environ. Sci. Technol."},{"key":"2025041406005430900_c14","doi-asserted-by":"publisher","first-page":"411","DOI":"10.1007\/bf00115783","volume":"10","year":"1990","journal-title":"J.\u00a0Atmos. Chem."},{"key":"2025041406005430900_c15","doi-asserted-by":"publisher","first-page":"9594","DOI":"10.1021\/jp0349132","volume":"107","year":"2003","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2025041406005430900_c16","doi-asserted-by":"publisher","first-page":"3626","DOI":"10.1021\/es062731q","volume":"41","year":"2007","journal-title":"Environ. Sci. Technol."},{"key":"2025041406005430900_c17","doi-asserted-by":"publisher","first-page":"11991","DOI":"10.1021\/es503088x","volume":"48","year":"2014","journal-title":"Environ. Sci. Technol."},{"key":"2025041406005430900_c18","doi-asserted-by":"publisher","first-page":"2042","DOI":"10.1021\/ja01613a003","volume":"77","year":"1955","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2025041406005430900_c19","doi-asserted-by":"publisher","first-page":"5486","DOI":"10.1021\/ja01602a007","volume":"78","year":"1956","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2025041406005430900_c20","doi-asserted-by":"publisher","first-page":"4700","DOI":"10.1039\/b609219e","volume":"8","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2025041406005430900_c21","doi-asserted-by":"publisher","first-page":"2831","DOI":"10.1016\/j.atmosenv.2007.07.039","volume":"42","year":"2008","journal-title":"Atmos. Environ."},{"key":"2025041406005430900_c22","doi-asserted-by":"publisher","first-page":"4859","DOI":"10.1016\/j.atmosenv.2010.08.035","volume":"44","year":"2010","journal-title":"Atmos. Environ."},{"key":"2025041406005430900_c23","doi-asserted-by":"publisher","first-page":"5810","DOI":"10.1021\/jp109560j","volume":"115","year":"2011","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2025041406005430900_c24","doi-asserted-by":"publisher","first-page":"244305","DOI":"10.1063\/1.4882898","volume":"140","year":"2014","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c25","doi-asserted-by":"publisher","first-page":"1996","DOI":"10.1021\/jp511173w","volume":"119","year":"2015","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2025041406005430900_c26","doi-asserted-by":"publisher","first-page":"5710","DOI":"10.1021\/acs.est.8b00095","volume":"52","year":"2018","journal-title":"Environ. Sci. Technol."},{"key":"2025041406005430900_c27","doi-asserted-by":"publisher","first-page":"1791","DOI":"10.1021\/acsearthspacechem.3c00166","volume":"7","year":"2023","journal-title":"ACS Earth Space Chem."},{"key":"2025041406005430900_c28","doi-asserted-by":"publisher","first-page":"1761","DOI":"10.1021\/acsearthspacechem.3c00127","volume":"7","year":"2023","journal-title":"ACS Earth Space Chem."},{"key":"2025041406005430900_c29","doi-asserted-by":"publisher","first-page":"9288","DOI":"10.1021\/acs.jpca.0c07038","volume":"124","year":"2020","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2025041406005430900_c30","doi-asserted-by":"publisher","first-page":"5943","DOI":"10.5194\/acp-22-5943-2022","volume":"22","year":"2022","journal-title":"Atmos. Chem. Phys."},{"key":"2025041406005430900_c31","doi-asserted-by":"publisher","first-page":"8474","DOI":"10.1021\/acs.jpca.7b08839","volume":"121","year":"2017","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2025041406005430900_c32","doi-asserted-by":"publisher","first-page":"6357","DOI":"10.1021\/jp1123585","volume":"115","year":"2011","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2025041406005430900_c33","doi-asserted-by":"publisher","first-page":"5615","DOI":"10.1063\/1.1679185","volume":"58","year":"1973","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c34","doi-asserted-by":"publisher","first-page":"12868","DOI":"10.1021\/jp4098777","volume":"117","year":"2013","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2025041406005430900_c35","doi-asserted-by":"publisher","first-page":"1958","DOI":"10.1021\/jz500713a","volume":"5","year":"2014","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2025041406005430900_c36","doi-asserted-by":"publisher","first-page":"23466","DOI":"10.1039\/c9cp03774h","volume":"21","year":"2019","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2025041406005430900_c37","doi-asserted-by":"publisher","first-page":"11678","DOI":"10.1039\/d0cp00958j","volume":"22","year":"2020","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2025041406005430900_c38","doi-asserted-by":"publisher","first-page":"1740","DOI":"10.1063\/1.459947","volume":"94","year":"1991","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c39","doi-asserted-by":"publisher","first-page":"561","DOI":"10.1063\/1.1427067","volume":"116","year":"2002","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c40","doi-asserted-by":"publisher","first-page":"6340","DOI":"10.1021\/acs.jctc.1c00531","volume":"17","year":"2021","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2025041406005430900_c41","doi-asserted-by":"publisher","first-page":"034111","DOI":"10.1063\/1.4905604","volume":"142","year":"2015","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c42","doi-asserted-by":"publisher","first-page":"238302","DOI":"10.1103\/physrevlett.90.238302","volume":"90","year":"2003","journal-title":"Phys. Rev. Lett."},{"key":"2025041406005430900_c43","doi-asserted-by":"publisher","first-page":"020603","DOI":"10.1103\/physrevlett.100.020603","volume":"100","year":"2008","journal-title":"Phys. Rev. Lett."},{"key":"2025041406005430900_c44","doi-asserted-by":"publisher","first-page":"826","DOI":"10.1002\/wcms.31","volume":"1","year":"2011","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"2025041406005430900_c45","doi-asserted-by":"publisher","first-page":"10252","DOI":"10.1063\/1.1361246","volume":"114","year":"2001","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c46","doi-asserted-by":"publisher","first-page":"4043","DOI":"10.1063\/1.1778711","volume":"121","year":"2004","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c47","doi-asserted-by":"publisher","first-page":"223","DOI":"10.1016\/s0009-2614(00)00166-4","volume":"319","year":"2000","journal-title":"Chem. Phys. Lett."},{"key":"2025041406005430900_c48","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1016\/j.cplett.2004.06.011","volume":"393","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"2025041406005430900_c49","doi-asserted-by":"publisher","first-page":"295","DOI":"10.1007\/s00214-010-0846-z","volume":"128","year":"2011","journal-title":"Theor. Chem. Acc."},{"key":"2025041406005430900_c50","doi-asserted-by":"publisher","first-page":"5053","DOI":"10.1063\/1.448627","volume":"82","year":"1985","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c51","doi-asserted-by":"publisher","first-page":"297","DOI":"10.1016\/s0009-2614(01)01303-3","volume":"350","year":"2001","journal-title":"Chem. Phys. Lett."},{"key":"2025041406005430900_c52","doi-asserted-by":"publisher","first-page":"014109","DOI":"10.1063\/1.5133746","volume":"152","year":"2020","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c53","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","year":"1989","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c54","doi-asserted-by":"publisher","first-page":"61","DOI":"10.1002\/qua.560080106","volume":"8","year":"1974","journal-title":"Int. J. Quantum Chem."},{"key":"2025041406005430900_c55","doi-asserted-by":"publisher","first-page":"890","DOI":"10.1103\/physrevlett.80.890","volume":"80","year":"1998","journal-title":"Phys. Rev. Lett."},{"key":"2025041406005430900_c56","doi-asserted-by":"publisher","first-page":"6158","DOI":"10.1063\/1.478522","volume":"110","year":"1999","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c57","doi-asserted-by":"publisher","first-page":"154104","DOI":"10.1063\/1.3382344","volume":"132","year":"2010","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c58","doi-asserted-by":"publisher","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2025041406005430900_c59","doi-asserted-by":"publisher","first-page":"1057","DOI":"10.1039\/b515623h","volume":"8","year":"2006","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2025041406005430900_c60","doi-asserted-by":"publisher","first-page":"6378","DOI":"10.1021\/jp810292n","volume":"113","year":"2009","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2025041406005430900_c61","doi-asserted-by":"publisher","first-page":"224108","DOI":"10.1063\/5.0004608","volume":"152","year":"2020","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c62","doi-asserted-by":"publisher","first-page":"103","DOI":"10.1016\/j.cpc.2004.12.014","volume":"167","year":"2005","journal-title":"Comput. Phys. Commun."},{"key":"2025041406005430900_c63","doi-asserted-by":"publisher","first-page":"194103","DOI":"10.1063\/5.0007045","volume":"152","year":"2020","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c64","doi-asserted-by":"publisher","first-page":"1110","DOI":"10.1073\/pnas.1815117116","volume":"116","year":"2019","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"2025041406005430900_c65","doi-asserted-by":"publisher","first-page":"128","DOI":"10.1021\/acs.jced.3c00561","volume":"69","year":"2024","journal-title":"J.\u00a0Chem. Eng. Data"},{"key":"2025041406005430900_c66","doi-asserted-by":"publisher","first-page":"114105","DOI":"10.1063\/1.2770708","volume":"127","year":"2007","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c67","doi-asserted-by":"publisher","first-page":"2348","DOI":"10.1021\/ct1002225","volume":"6","year":"2010","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2025041406005430900_c68","doi-asserted-by":"publisher","first-page":"1703","DOI":"10.1103\/physrevb.54.1703","volume":"54","year":"1996","journal-title":"Phys. Rev. B"},{"key":"2025041406005430900_c69","doi-asserted-by":"publisher","first-page":"014101","DOI":"10.1063\/1.2408420","volume":"126","year":"2007","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c70","doi-asserted-by":"publisher","first-page":"5029","DOI":"10.1021\/jp505627n","volume":"118","year":"2014","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2025041406005430900_c71","doi-asserted-by":"publisher","first-page":"399","DOI":"10.1021\/ar500431g","volume":"48","year":"2015","journal-title":"Acc. Chem. Res."},{"key":"2025041406005430900_c72","doi-asserted-by":"publisher","first-page":"10524","DOI":"10.1021\/jacs.2c03099","volume":"144","year":"2022","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2025041406005430900_c73","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/physrevlett.77.3865","volume":"77","year":"1996","journal-title":"Phys. Rev. Lett."},{"key":"2025041406005430900_c74","doi-asserted-by":"publisher","first-page":"89","DOI":"10.1016\/j.cplett.2014.04.037","volume":"604","year":"2014","journal-title":"Chem. Phys. Lett."},{"key":"2025041406005430900_c75","doi-asserted-by":"publisher","first-page":"6912","DOI":"10.1021\/jacs.6b00225","volume":"138","year":"2016","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2025041406005430900_c76","doi-asserted-by":"publisher","first-page":"3923","DOI":"10.1021\/acs.jctc.1c00063","volume":"17","year":"2021","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2025041406005430900_c77","doi-asserted-by":"publisher","first-page":"6818","DOI":"10.1021\/acs.jpclett.4c01315","volume":"15","year":"2024","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2025041406005430900_c78","doi-asserted-by":"publisher","first-page":"6670","DOI":"10.1039\/c0cp02984j","volume":"13","year":"2011","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2025041406005430900_c79","doi-asserted-by":"publisher","first-page":"7615","DOI":"10.1021\/jp501237c","volume":"118","year":"2014","journal-title":"J.\u00a0Phys. Chem. C"},{"key":"2025041406005430900_c80","doi-asserted-by":"publisher","first-page":"1995","DOI":"10.1021\/jp9716997","volume":"102","year":"1998","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2025041406005430900_c81","doi-asserted-by":"publisher","first-page":"204101","DOI":"10.1063\/1.4804607","volume":"138","year":"2013","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c82","doi-asserted-by":"publisher","first-page":"204","DOI":"10.1039\/c2cp42810e","volume":"15","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2025041406005430900_c83","doi-asserted-by":"publisher","first-page":"3533","DOI":"10.1021\/jp054359r","volume":"110","year":"2006","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2025041406005430900_c84","doi-asserted-by":"publisher","first-page":"736","DOI":"10.1021\/jp504920s","volume":"119","year":"2015","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2025041406005430900_c85","doi-asserted-by":"publisher","first-page":"604","DOI":"10.1016\/j.cpc.2013.09.018","volume":"185","year":"2014","journal-title":"Comput. Phys. Commun."},{"key":"2025041406005430900_c86","doi-asserted-by":"publisher","first-page":"1896","DOI":"10.1021\/acs.jctc.8b00841","volume":"15","year":"2019","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2025041406005430900_c87","doi-asserted-by":"publisher","first-page":"034104","DOI":"10.1063\/1.5010895","volume":"148","year":"2018","journal-title":"J.\u00a0Chem. Phys."},{"key":"2025041406005430900_c88","doi-asserted-by":"publisher","first-page":"4097","DOI":"10.1021\/ct400450k","volume":"9","year":"2013","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2025041406005430900_c89","doi-asserted-by":"publisher","first-page":"6975","DOI":"10.1021\/acs.chemrev.7b00617","volume":"118","year":"2018","journal-title":"Chem. Rev."},{"key":"2025041406005430900_c90","doi-asserted-by":"publisher","first-page":"9344","DOI":"10.1021\/acs.jctc.3c00931","volume":"19","year":"2023","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2025041406005430900_c91","doi-asserted-by":"publisher","first-page":"2645","DOI":"10.1021\/j100892a027","volume":"69","year":"1965","journal-title":"J.\u00a0Phys. Chem."},{"key":"2025041406005430900_c92","doi-asserted-by":"publisher","first-page":"725","DOI":"10.1002\/cptc.201800022","volume":"2","year":"2018","journal-title":"ChemPhotoChem"},{"key":"2025041406005430900_c93","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1021\/ar00109a003","volume":"18","year":"1985","journal-title":"Acc. Chem. Res."},{"key":"2025041406005430900_c94","doi-asserted-by":"publisher","first-page":"084204","DOI":"10.1088\/0953-8984\/21\/8\/084204","volume":"21","year":"2009","journal-title":"J.\u00a0Phys.: Condens. Matter"},{"key":"2025041406005430900_c95","doi-asserted-by":"publisher","first-page":"3853","DOI":"10.1093\/bioinformatics\/btv453","volume":"31","year":"2015","journal-title":"Bioinformatics"},{"key":"2025041406005430900_c96","doi-asserted-by":"publisher","first-page":"251","DOI":"10.1103\/RevModPhys.62.251","volume":"62","year":"1990","journal-title":"Rev. Mod. Phys."},{"key":"2025041406005430900_c97","doi-asserted-by":"publisher","first-page":"7818","DOI":"10.1021\/jp902252s","volume":"113","year":"2009","journal-title":"J.\u00a0Phys. Chem. A"},{"issue":"8","key":"2025041406005430900_c98","doi-asserted-by":"publisher","first-page":"670","DOI":"10.1038\/s41592-019-0506-8","article-title":"Promoting transparency and reproducibility in enhanced molecular simulations","volume":"16","year":"2019","journal-title":"Nat. Methods"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0262438\/20487664\/144318_1_5.0262438.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0262438\/20487664\/144318_1_5.0262438.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,4,14]],"date-time":"2025-04-14T06:01:03Z","timestamp":1744610463000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/162\/14\/144318\/3343999\/Revealing-the-photochemical-pathways-of-nitrate-in"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,4,14]]},"references-count":98,"journal-issue":{"issue":"14","published-print":{"date-parts":[[2025,4,14]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0262438","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2025-lrx59","asserted-by":"object"}]},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2025,4,14]]},"published":{"date-parts":[[2025,4,14]]},"article-number":"144318"}}