{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T08:00:43Z","timestamp":1790755243394,"version":"4.1.0"},"reference-count":79,"publisher":"Wiley","issue":"25","license":[{"start":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T00:00:00Z","timestamp":1790208000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,9,24]],"date-time":"2026-09-24T00:00:00Z","timestamp":1790208000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"funder":[{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["UKRI\u20101249"],"award-info":[{"award-number":["UKRI\u20101249"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/V000055\/1"],"award-info":[{"award-number":["EP\/V000055\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2026,9,30]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Transition metal oxides have been traditionally studied in theoretical chemistry and solid\u2010state physics as they reflect the complexity of the electronic structure of materials with open \u2010shells. The complex electronic structure stems from the presence of strong correlations of both static and dynamical nature which are characteristic of open shell \u2010electrons. Systematic and computationally efficient account for correlation effects in transition metal compounds is a key challenge in theoretical chemistry. Hybrid electronic structure methods represent a promising way to address this problem. In this work, we apply a hybrid QM\/QM method\u2014periodic Effective Hamiltonian of Crystal Field (pEHCF)\u2014to study multiplet structure of open \u2010shells in a series of trivalent and mixed\u2010valence oxides: \u2010Fe\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>3<\/jats:sub>\n                    , \u2010Mn\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>3<\/jats:sub>\n                    , Cr\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>3<\/jats:sub>\n                    and Co\n                    <jats:sub>3<\/jats:sub>\n                    O\n                    <jats:sub>4<\/jats:sub>\n                    . The calculated energies of the excited \u2010multiplets are compared with available experimental optical spectroscopy data. Our calculations clarify the interpretation of spectroscopic lines observed in experiments for two challenging systems: Fe\n                    <jats:sub>2<\/jats:sub>\n                    O\n                    <jats:sub>3<\/jats:sub>\n                    and Co\n                    <jats:sub>3<\/jats:sub>\n                    O\n                    <jats:sub>4<\/jats:sub>\n                    . Furthermore, we assess the overall performance of pEHCF for transition metal oxides and place our results in a more general context by comparing them with previous studies that used different electronic structure methods.\n                  <\/jats:p>","DOI":"10.1002\/jcc.70485","type":"journal-article","created":{"date-parts":[[2026,9,25]],"date-time":"2026-09-25T03:47:12Z","timestamp":1790308032000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Hybrid\n                    <scp>QM<\/scp>\n                    \/\n                    <scp>QM<\/scp>\n                    Study of Electronic\n                    <i>d<\/i>\n                    \u2013\n                    <i>d<\/i>\n                    Spectra of Trivalent Transition Metal Oxides"],"prefix":"10.1002","volume":"47","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-0616-4129","authenticated-orcid":false,"given":"Ilya","family":"Popov","sequence":"first","affiliation":[{"name":"School of Chemistry, University of Nottingham  Nottingham UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8077-1168","authenticated-orcid":false,"given":"Andrei L.","family":"Tchougr\u00e9eff","sequence":"additional","affiliation":[{"name":"Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences  Moscow Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9910-7603","authenticated-orcid":false,"given":"Elena","family":"Besley","sequence":"additional","affiliation":[{"name":"School of Chemistry, University of Nottingham  Nottingham UK"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,9,24]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1143\/JPSJ.9.753"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268976.2022.2106905"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-642-95686-7"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1002\/9780470573051"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1364\/AO.35.004159"},{"key":"e_1_2_10_7_1","first-page":"260","volume-title":"IEEE LEOS Annual Meeting Conference Proceedings","author":"Carrig T. J.","year":"2005"},{"key":"e_1_2_10_8_1","first-page":"1","article-title":"Divalent (Cr2+), Trivalent (Cr3+), and Tetravalent (Cr4+) Chromium Ion\u2010doped Tunable Solid\u2010State Lasers Operating in the Near and Mid\u2010infrared Spectral Regions","volume":"128","author":"Sennaroglu A.","year":"2021","journal-title":"Applied Physics B: Lasers and Optics"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cogsc.2021.100539"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.4c05630"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1002\/9781118519301"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.102.104114"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.6.086201"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.59.1758"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.115.036402"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.0c02405"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1564060"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2404663"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.2.095401"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00030"},{"key":"e_1_2_10_21_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0146967"},{"key":"e_1_2_10_22_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.52.R5467"},{"key":"e_1_2_10_23_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.57.1505"},{"key":"e_1_2_10_24_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.4.045401"},{"key":"e_1_2_10_25_1","doi-asserted-by":"publisher","DOI":"10.1039\/c1cp20829b"},{"key":"e_1_2_10_26_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4939286"},{"key":"e_1_2_10_27_1","doi-asserted-by":"publisher","DOI":"10.1039\/D5TC03978A"},{"key":"e_1_2_10_28_1","volume-title":"Methods of Molecular Quantum Mechanics","author":"McWeeny R.","year":"1992"},{"key":"e_1_2_10_29_1","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(80)80045-0"},{"key":"e_1_2_10_30_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.24.1668"},{"key":"e_1_2_10_31_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature11770"},{"key":"e_1_2_10_32_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevX.8.021043"},{"key":"e_1_2_10_33_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.2c01828"},{"key":"e_1_2_10_34_1","first-page":"1","article-title":"Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems","author":"Wardzala J.","year":"2026","journal-title":"ChemRxiv"},{"key":"e_1_2_10_35_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp5052672"},{"key":"e_1_2_10_36_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3193710"},{"key":"e_1_2_10_37_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3302277"},{"key":"e_1_2_10_38_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0084040"},{"key":"e_1_2_10_39_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4020-8189-7"},{"key":"e_1_2_10_40_1","doi-asserted-by":"publisher","DOI":"10.1007\/128_2013_503"},{"key":"e_1_2_10_41_1","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.68.13"},{"key":"e_1_2_10_42_1","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.78.865"},{"key":"e_1_2_10_43_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.104.235131"},{"key":"e_1_2_10_44_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.124.41"},{"key":"e_1_2_10_45_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.101.186403"},{"key":"e_1_2_10_46_1","doi-asserted-by":"publisher","DOI":"10.1038\/npjquantmats.2016.1"},{"key":"e_1_2_10_47_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-41314-6"},{"key":"e_1_2_10_48_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.478679"},{"key":"e_1_2_10_49_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b01011"},{"key":"e_1_2_10_50_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1420748"},{"key":"e_1_2_10_51_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.85.165113"},{"key":"e_1_2_10_52_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.radphyschem.2018.11.005"},{"key":"e_1_2_10_53_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.104.085154"},{"issue":"1","key":"e_1_2_10_54_1","first-page":"377","article-title":"International Conference on Theoretical Aspects of Heterogeneous Catalysis","volume":"119","author":"Tchougr\u00e9eff A. L.","year":"1997","journal-title":"Journal of Molecular Catalysis A: Chemical"},{"key":"e_1_2_10_55_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.3c05025"},{"key":"e_1_2_10_56_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0246625"},{"key":"e_1_2_10_57_1","doi-asserted-by":"publisher","DOI":"10.1007\/BF01113064"},{"key":"e_1_2_10_58_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.560210105"},{"key":"e_1_2_10_59_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.49.16223"},{"key":"e_1_2_10_60_1","doi-asserted-by":"publisher","DOI":"10.1039\/c0cp00168f"},{"key":"e_1_2_10_61_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.79.035108"},{"key":"e_1_2_10_62_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.71.125411"},{"key":"e_1_2_10_63_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6EE02266A"},{"key":"e_1_2_10_64_1","doi-asserted-by":"publisher","DOI":"10.30538\/psrp-easl2018.0008"},{"key":"e_1_2_10_65_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.mssp.2013.12.004"},{"key":"e_1_2_10_66_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10948-018-4765-x"},{"key":"e_1_2_10_67_1","doi-asserted-by":"publisher","DOI":"10.1016\/0038-1098(83)90754-8"},{"key":"e_1_2_10_68_1","doi-asserted-by":"publisher","DOI":"10.1021\/cm0111074"},{"key":"e_1_2_10_69_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00339-022-05691-x"},{"key":"e_1_2_10_70_1","doi-asserted-by":"publisher","DOI":"10.1002\/9780470143513.ch2"},{"key":"e_1_2_10_71_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.116.281"},{"key":"e_1_2_10_72_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-3697(77)90236-0"},{"key":"e_1_2_10_73_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.38.8258"},{"key":"e_1_2_10_74_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.114.1507"},{"key":"e_1_2_10_75_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.109.256"},{"key":"e_1_2_10_76_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.109.247"},{"key":"e_1_2_10_77_1","doi-asserted-by":"publisher","DOI":"10.1364\/JOSA.56.001703"},{"key":"e_1_2_10_78_1","doi-asserted-by":"publisher","DOI":"10.1088\/1742-6596\/1170\/1\/012054"},{"key":"e_1_2_10_79_1","doi-asserted-by":"publisher","DOI":"10.1002\/adfm.202400054"},{"key":"e_1_2_10_80_1","doi-asserted-by":"publisher","DOI":"10.1364\/OME.9.003352"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.70485","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/jcc.70485","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.70485","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T07:37:47Z","timestamp":1790753867000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.70485"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,24]]},"references-count":79,"journal-issue":{"issue":"25","published-print":{"date-parts":[[2026,9,30]]}},"alternative-id":["10.1002\/jcc.70485"],"URL":"https:\/\/doi.org\/10.1002\/jcc.70485","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,24]]},"assertion":[{"value":"2026-03-28","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-08-03","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-09-24","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e70485"}}