{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,23]],"date-time":"2026-03-23T13:16:27Z","timestamp":1774271787683,"version":"3.50.1"},"reference-count":60,"publisher":"AIP Publishing","issue":"12","funder":[{"DOI":"10.13039\/501100002850","name":"Fondo Nacional de Desarrollo Cient\u00edfico y Tecnol\u00f3gico","doi-asserted-by":"publisher","award":["1221420"],"award-info":[{"award-number":["1221420"]}],"id":[{"id":"10.13039\/501100002850","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002850","name":"Fondo Nacional de Desarrollo Cient\u00edfico y Tecnol\u00f3gico","doi-asserted-by":"publisher","award":["1210325"],"award-info":[{"award-number":["1210325"]}],"id":[{"id":"10.13039\/501100002850","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100020884","name":"Agencia Nacional de Investigaci\u00f3n y Desarrollo","doi-asserted-by":"publisher","award":["ICN17_012"],"award-info":[{"award-number":["ICN17_012"]}],"id":[{"id":"10.13039\/501100020884","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100020884","name":"Agencia Nacional de Investigaci\u00f3n y Desarrollo","doi-asserted-by":"publisher","award":["21220245"],"award-info":[{"award-number":["21220245"]}],"id":[{"id":"10.13039\/501100020884","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000181","name":"Air Force Office of Scientific Research","doi-asserted-by":"publisher","award":["FA9550-22-1-0245"],"award-info":[{"award-number":["FA9550-22-1-0245"]}],"id":[{"id":"10.13039\/100000181","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2026,3,28]]},"abstract":"<jats:p>Solid-state molecular qubits with open-shell ground states have great potential for addressability, scalability, and tunability, but understanding the fundamental limits of quantum coherence in these systems is challenging due to the complexity of the qubit environment. To address this, we develop a random Hamiltonian approach where the molecular g-tensor fluctuates due to classical lattice motion obtained from molecular dynamics simulations at constant temperature. Atomistic g-tensor fluctuations are used to construct Redfield quantum master equations that predict the relaxation T1 and dephasing T2 times of copper porphyrin qubits in a crystalline framework. Atomistic T1 predictions due to one-phonon spin\u2013lattice interaction overestimate the available experimental data by orders of magnitude. Quantitative agreement with measurements at all magnetic fields is restored by introducing a magnetic field noise model to describe lattice nuclear spins, with field-dependent noise amplitude in the range \u03b4B \u223c 10\u00a0\u03bcT \u2212 1\u00a0mT for the copper porphyrin system. We show that while T1 scales as 1\/B experimentally due to a combination of spin\u2013lattice and magnetic noise contributions, T2 scales strictly as 1\/B2 due to low-frequency dephasing processes associated with magnetic field noise. Our work demonstrates the potential of dynamical methods for modeling the open quantum system dynamics of molecular spin qubits.<\/jats:p>","DOI":"10.1063\/5.0312242","type":"journal-article","created":{"date-parts":[[2026,3,23]],"date-time":"2026-03-23T12:21:41Z","timestamp":1774268501000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Hybrid atomistic\u2013parametric decoherence model for molecular spin qubits"],"prefix":"10.1063","volume":"164","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-7216-6648","authenticated-orcid":false,"given":"Katy","family":"Aruachan","sequence":"first","affiliation":[{"name":"Department of Physics, Universidad de Santiago de Chile 1 , Av. Victor Jara, 3493 Santiago,","place":["Chile"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4876-5921","authenticated-orcid":false,"given":"Sanoj","family":"Raj","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, University of Central Arkansas 2 , Conway, Arkansas 72035,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5316-9692","authenticated-orcid":false,"given":"Yamil J.","family":"Col\u00f3n","sequence":"additional","affiliation":[{"name":"Department of Chemical and Biomolecular Engineering, University of Notre Dame 3 , Notre Dame, Indiana 46556,","place":["USA"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3140-4852","authenticated-orcid":false,"given":"Daniel","family":"Aravena","sequence":"additional","affiliation":[{"name":"Department of Materials Chemistry, Universidad de Santiago de Chile 4 , Santiago,","place":["Chile"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8121-1931","authenticated-orcid":false,"given":"Felipe","family":"Herrera","sequence":"additional","affiliation":[{"name":"Department of Physics, Universidad de Santiago de Chile 1 , Av. Victor Jara, 3493 Santiago,","place":["Chile"]},{"name":"Millennium Institute for Research in Optics 5 , Concepci\u00f3n,","place":["Chile"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2026,3,23]]},"reference":[{"key":"2026032308213769000_c1","doi-asserted-by":"publisher","first-page":"537","DOI":"10.1039\/C1CS15115K","volume":"41","year":"2012","journal-title":"Chem. Soc. Rev."},{"key":"2026032308213769000_c2","doi-asserted-by":"publisher","first-page":"301","DOI":"10.1038\/s41557-019-0232-y","volume":"11","year":"2019","journal-title":"Nat. Chem."},{"key":"2026032308213769000_c3","doi-asserted-by":"publisher","first-page":"11339","DOI":"10.1021\/jacs.9b00984","volume":"141","year":"2019","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2026032308213769000_c4","doi-asserted-by":"publisher","first-page":"201201","DOI":"10.1103\/physrevb.82.201201","volume":"82","year":"2010","journal-title":"Phys. Rev. B"},{"key":"2026032308213769000_c5","doi-asserted-by":"publisher","first-page":"160","DOI":"10.1038\/nmat4144","volume":"14","year":"2015","journal-title":"Nat. Mater."},{"key":"2026032308213769000_c6","doi-asserted-by":"publisher","first-page":"1309","DOI":"10.1126\/science.abb9352","volume":"370","year":"2020","journal-title":"Science"},{"key":"2026032308213769000_c7","doi-asserted-by":"publisher","first-page":"147701","DOI":"10.1103\/physrevlett.119.147701","volume":"119","year":"2017","journal-title":"Phys. Rev. Lett."},{"key":"2026032308213769000_c8","doi-asserted-by":"publisher","first-page":"044070","DOI":"10.1103\/physrevapplied.20.044070","volume":"20","year":"2023","journal-title":"Phys. Rev. Appl."},{"key":"2026032308213769000_c9","doi-asserted-by":"publisher","first-page":"488","DOI":"10.1021\/acscentsci.5b00338","volume":"1","year":"2015","journal-title":"ACS Central Sci."},{"key":"2026032308213769000_c10","doi-asserted-by":"publisher","first-page":"030303","DOI":"10.1088\/0256-307x\/38\/3\/030303","volume":"38","year":"2021","journal-title":"Chin. Phys. Lett."},{"key":"2026032308213769000_c11","doi-asserted-by":"publisher","first-page":"348","DOI":"10.1038\/nature16984","volume":"531","year":"2016","journal-title":"Nature"},{"key":"2026032308213769000_c12","doi-asserted-by":"publisher","first-page":"1885","DOI":"10.1021\/acs.chemmater.6b05433","volume":"29","year":"2017","journal-title":"Chem. Mater."},{"key":"2026032308213769000_c13","doi-asserted-by":"publisher","first-page":"1702","DOI":"10.1039\/c8sc04435j","volume":"10","year":"2019","journal-title":"Chem. Sci."},{"key":"2026032308213769000_c14","doi-asserted-by":"publisher","first-page":"10200","DOI":"10.1021\/acs.chemmater.0c03718","volume":"32","year":"2020","journal-title":"Chem. Mater."},{"key":"2026032308213769000_c15","doi-asserted-by":"publisher","first-page":"7034","DOI":"10.1039\/d1sc06130e","volume":"13","year":"2022","journal-title":"Chem. Sci."},{"key":"2026032308213769000_c16","doi-asserted-by":"publisher","first-page":"12111","DOI":"10.1021\/acs.jpcb.1c08679","volume":"125","year":"2021","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2026032308213769000_c17","doi-asserted-by":"publisher","first-page":"16635","DOI":"10.1039\/c6dt02559e","volume":"45","year":"2016","journal-title":"Dalton Trans."},{"key":"2026032308213769000_c18","doi-asserted-by":"publisher","first-page":"10260","DOI":"10.1021\/acs.inorgchem.9b01407","volume":"58","year":"2019","journal-title":"Inorg. Chem."},{"key":"2026032308213769000_c19","doi-asserted-by":"publisher","first-page":"eaax7163","DOI":"10.1126\/sciadv.aax7163","volume":"5","year":"2019","journal-title":"Sci. Adv."},{"key":"2026032308213769000_c20","doi-asserted-by":"publisher","first-page":"eabn7880","DOI":"10.1126\/sciadv.abn7880","volume":"8","year":"2022","journal-title":"Sci. Adv."},{"key":"2026032308213769000_c21","doi-asserted-by":"publisher","first-page":"14620","DOI":"10.1038\/ncomms14620","volume":"8","year":"2017","journal-title":"Nat. Commun."},{"key":"2026032308213769000_c22","doi-asserted-by":"publisher","first-page":"6051","DOI":"10.1039\/c7sc02832f","volume":"8","year":"2017","journal-title":"Chem. Sci."},{"key":"2026032308213769000_c23","doi-asserted-by":"publisher","first-page":"031028","DOI":"10.1103\/physrevx.12.031028","volume":"12","year":"2022","journal-title":"Phys. Rev. X"},{"key":"2026032308213769000_c24","doi-asserted-by":"publisher","first-page":"6329","DOI":"10.1021\/acs.jpca.2c04730","volume":"126","year":"2022","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2026032308213769000_c25","doi-asserted-by":"publisher","first-page":"12896","DOI":"10.1039\/D5SC02544C","volume":"16","year":"2025","journal-title":"Chem. Sci."},{"key":"2026032308213769000_c26","doi-asserted-by":"publisher","first-page":"426","DOI":"10.1103\/physrev.57.426","volume":"57","year":"1940","journal-title":"Phys. Rev."},{"key":"2026032308213769000_c27","doi-asserted-by":"publisher","first-page":"2534","DOI":"10.1039\/c6cs00565a","volume":"47","year":"2018","journal-title":"Chem. Soc. Rev."},{"key":"2026032308213769000_c28","doi-asserted-by":"publisher","first-page":"164105","DOI":"10.1063\/5.0198519","volume":"160","year":"2024","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026032308213769000_c29","doi-asserted-by":"publisher","first-page":"224110","DOI":"10.1063\/5.0293109","volume":"163","year":"2025","journal-title":"J. Chem. Phys."},{"key":"2026032308213769000_c30","doi-asserted-by":"publisher","first-page":"761","DOI":"10.1038\/s41570-022-00424-3","volume":"6","year":"2022","journal-title":"Nat. Rev. Chem."},{"key":"2026032308213769000_c31","doi-asserted-by":"publisher","first-page":"164116","DOI":"10.1063\/1.3125005","volume":"130","year":"2009","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026032308213769000_c32","doi-asserted-by":"publisher","first-page":"093031","DOI":"10.1088\/1367-2630\/acf2bd","volume":"25","year":"2023","journal-title":"New J. Phys."},{"key":"2026032308213769000_c33","doi-asserted-by":"publisher","first-page":"380","DOI":"10.1103\/physrev.97.380","volume":"97","year":"1955","journal-title":"Phys. Rev."},{"key":"2026032308213769000_c34","doi-asserted-by":"publisher","first-page":"31","DOI":"10.1103\/physrevb.7.31","volume":"7","year":"1973","journal-title":"Phys. Rev. B"},{"key":"2026032308213769000_c35","doi-asserted-by":"publisher","first-page":"205446","DOI":"10.1103\/physrevb.87.205446","volume":"87","year":"2013","journal-title":"Phys. Rev. B"},{"key":"2026032308213769000_c36","doi-asserted-by":"publisher","first-page":"12427","DOI":"10.1021\/jp106542v","volume":"114","year":"2010","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2026032308213769000_c37","doi-asserted-by":"publisher","first-page":"224103","DOI":"10.1063\/1.4769079","volume":"137","year":"2012","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026032308213769000_c38","doi-asserted-by":"publisher","first-page":"253","DOI":"10.1007\/bf01400230","volume":"249","year":"1972","journal-title":"Z. Phys."},{"key":"2026032308213769000_c39","doi-asserted-by":"publisher","first-page":"67","DOI":"10.1103\/physreve.47.67","volume":"47","year":"1993","journal-title":"Phys. Rev. E"},{"key":"2026032308213769000_c40","doi-asserted-by":"publisher","first-page":"085010","DOI":"10.1088\/1367-2630\/15\/8\/085010","volume":"15","year":"2013","journal-title":"New J. Phys."},{"key":"2026032308213769000_c41","doi-asserted-by":"publisher","first-page":"42","DOI":"10.1016\/j.jmr.2005.08.013","volume":"178","year":"2006","journal-title":"J.\u00a0Magn. Reson."},{"key":"2026032308213769000_c42","doi-asserted-by":"publisher","first-page":"14761","DOI":"10.1038\/srep14761","volume":"5","year":"2015","journal-title":"Sci. Rep."},{"key":"2026032308213769000_c43","volume-title":"The Theory of Open Quantum Systems","year":"2002"},{"key":"2026032308213769000_c44","volume-title":"Charge and Energy Transfer Dynamics in Molecular Systems","year":"2023"},{"key":"2026032308213769000_c45","doi-asserted-by":"publisher","first-page":"9494","DOI":"10.1021\/jp9919314","volume":"103","year":"1999","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2026032308213769000_c46","doi-asserted-by":"publisher","first-page":"4567","DOI":"10.1039\/d2cs00705c","volume":"52","year":"2023","journal-title":"Chem. Soc. Rev."},{"key":"2026032308213769000_c47","doi-asserted-by":"publisher","first-page":"24558","DOI":"10.1021\/jacs.3c06015","volume":"145","year":"2023","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2026032308213769000_c48","doi-asserted-by":"publisher","first-page":"10930","DOI":"10.1039\/C3CP50788B","volume":"15","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026032308213769000_c49","doi-asserted-by":"publisher","first-page":"108171","DOI":"10.1016\/j.cpc.2021.108171","volume":"271","year":"2022","journal-title":"Comput. Phys. Commun."},{"key":"2026032308213769000_c50","doi-asserted-by":"publisher","first-page":"357","DOI":"10.1021\/acs.jpclett.6b02532","volume":"8","year":"2017","journal-title":"J.\u00a0Phys. Chem. Lett."},{"key":"2026032308213769000_c51","doi-asserted-by":"publisher","first-page":"880","DOI":"10.1021\/ct400952t","volume":"10","year":"2014","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2026032308213769000_c52","doi-asserted-by":"publisher","first-page":"10024","DOI":"10.1021\/ja00051a040","volume":"114","year":"1992","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2026032308213769000_c53","doi-asserted-by":"publisher","first-page":"e1606","DOI":"10.1002\/wcms.1606","volume":"12","year":"2022","journal-title":"WIREs Comput. Mol. Sci."},{"key":"2026032308213769000_c54","doi-asserted-by":"publisher","first-page":"11080","DOI":"10.1063\/1.1419058","volume":"115","year":"2001","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026032308213769000_c55","doi-asserted-by":"publisher","first-page":"034107","DOI":"10.1063\/1.1829047","volume":"122","year":"2005","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026032308213769000_c56","doi-asserted-by":"publisher","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","year":"1993","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026032308213769000_c57","doi-asserted-by":"publisher","first-page":"3297","DOI":"10.1039\/b508541a","volume":"7","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026032308213769000_c58","volume-title":"Introduction to Solid State Physics","year":"2005","edition":"8"},{"key":"2026032308213769000_c59","doi-asserted-by":"publisher","first-page":"6132","DOI":"10.1039\/C6SC01469K","volume":"7","year":"2016","journal-title":"Chem. Sci."},{"key":"2026032308213769000_c60","first-page":"219","volume-title":"Computational Modelling of Molecular Nanomagnets","year":"2023"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0312242\/20948647\/124101_1_5.0312242.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0312242\/20948647\/124101_1_5.0312242.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,3,23]],"date-time":"2026-03-23T12:21:43Z","timestamp":1774268503000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/164\/12\/124101\/3384343\/Hybrid-atomistic-parametric-decoherence-model-for"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,3,23]]},"references-count":60,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2026,3,28]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0312242","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2026,3,28]]},"published":{"date-parts":[[2026,3,23]]},"article-number":"124101"}}