{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,7]],"date-time":"2026-08-07T15:33:14Z","timestamp":1786116794118,"version":"build-2736575974"},"reference-count":55,"publisher":"American Chemical Society (ACS)","issue":"31","license":[{"start":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T00:00:00Z","timestamp":1785110400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T00:00:00Z","timestamp":1785110400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T00:00:00Z","timestamp":1785110400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100007224","name":"National Foundation for Science and Technology Development","doi-asserted-by":"publisher","award":["103.01-2024.06"],"award-info":[{"award-number":["103.01-2024.06"]}],"id":[{"id":"10.13039\/100007224","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,6]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>The violation of Hund\u2019s rule, resulting in an inverted singlet\u2013triplet (INVEST) gap, opens a new door in photophysics with major implications for OLED technology. However, accurately predicting negative singlet\u2013triplet energy gaps typically demands prohibitive computational costs. In this study, we evaluate the efficacy of our recently developed one-body M\u00f8ller\u2013Plesset perturbation theory (OBMP2) and its spin-opposite variant (O2BMP2) as efficient alternatives. Benchmarking against 30 INVEST molecules reveals that O2BMP2, with appropriate spin-opposite scaling, achieves the accuracy of higher-level methods. Furthermore, with a formal scaling of O(N5) that is reducible to O(N4) upon implementation of density fitting approximations, O2BMP2 offers a good compromise of accuracy and computational efficiency for large-scale INVEST screening.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c02645","type":"journal-article","created":{"date-parts":[[2026,7,27]],"date-time":"2026-07-27T08:23:21Z","timestamp":1785140601000},"page":"6087-6097","source":"Crossref","is-referenced-by-count":0,"title":["Accurate Prediction of Inverted Singlet\u2013Triplet\nExcited States Using Self-Consistent Spin-Opposite Perturbation Theory"],"prefix":"10.1021","volume":"130","author":[{"given":"Nhan Tri","family":"Tran","sequence":"first","affiliation":[{"name":"Van Lang University , , ,","place":["Ho Chi Minh City, Vietnam, 70000"]},{"name":"Van Lang University , , ,","place":["Ho Chi Minh City, Vietnam, 70000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hoang Thanh","family":"Nguyen","sequence":"additional","affiliation":[{"name":"Vietnam Academy of Science and Technology , , ,","place":["Ho Chi Minh City, Vietnam, 70000"]},{"name":"Vietnam Academy of Science and Technology , , ,","place":["Ho Chi Minh City, Vietnam, 10000"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2649-2122","authenticated-orcid":true,"given":"Lan Nguyen","family":"Tran","sequence":"additional","affiliation":[{"name":"University of Science , , ,","place":["Ho Chi Minh City, Vietnam, 70000"]},{"name":"Vietnam National University , ,","place":["Ho Chi Minh City, Vietnam, 70000"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,27]]},"reference":[{"key":"2026080608135712000_cit1","doi-asserted-by":"publisher","first-page":"8099","DOI":"10.1021\/acs.jpca.9b06215","article-title":"Singlet\u2013triplet inversion\nin heptazine and in polymeric carbon nitrides","volume":"123","author":"Ehrmaier","year":"2019","journal-title":"J. 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