{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,9,15]],"date-time":"2024-09-15T13:17:58Z","timestamp":1726406278923},"reference-count":46,"publisher":"Wiley","issue":"12","license":[{"start":{"date-parts":[[2023,12,26]],"date-time":"2023-12-26T00:00:00Z","timestamp":1703548800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001665","name":"Agence Nationale de la Recherche","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001665","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":[[2024,5,5]]},"abstract":"Abstract<\/jats:title>In this work, we investigate the spectroscopic properties of photochromic alexandrite and cordierite by TD\u2010DFT. The objective is to assess the TD\u2010DFT for the simulation of pleochroism (change of color depending on the crystallographic direction of the observation) and the change of color as a function of the light source. For these simulations, we compared an embedding where dangling bonds are saturated by hydrogen atoms and an electrostatic embedding. The electrostatic embedding provided numerically more stable results and allowed a good reproduction of the pleochroism of cordierite, based on a Fe2+<\/jats:sup>\u2010Fe3+<\/jats:sup> intervalence charge transfer transition. However, the pleochroism of alexandrite is not as well reproduced, suggesting that TD\u2010DFT has some difficulties to reproduce the anisotropy of the transition dipole moment, an aspect that is not deeply documented in the literature.<\/jats:p>","DOI":"10.1002\/jcc.27288","type":"journal-article","created":{"date-parts":[[2023,12,26]],"date-time":"2023-12-26T11:38:37Z","timestamp":1703590717000},"page":"834-842","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite"],"prefix":"10.1002","volume":"45","author":[{"given":"Rapha\u00ebl","family":"Rullan","sequence":"first","affiliation":[{"name":"ENS de Lyon, CNRS, Universit\u00e9 Claude Bernard Lyon 1, Laboratoire de Chimie UMR 5182 Lyon France"}]},{"given":"Pauline","family":"Colinet","sequence":"additional","affiliation":[{"name":"ENS de Lyon, CNRS, Universit\u00e9 Claude Bernard Lyon 1, Laboratoire de Chimie UMR 5182 Lyon France"}]},{"given":"Quentin","family":"Desdion","sequence":"additional","affiliation":[{"name":"ENS de Lyon, CNRS, Universit\u00e9 Claude Bernard Lyon 1, Laboratoire de Chimie UMR 5182 Lyon France"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-2777-356X","authenticated-orcid":false,"given":"Stephan N.","family":"Steinmann","sequence":"additional","affiliation":[{"name":"ENS de Lyon, CNRS, Universit\u00e9 Claude Bernard Lyon 1, Laboratoire de Chimie UMR 5182 Lyon France"}]},{"ORCID":"http:\/\/orcid.org\/0000-0003-2166-081X","authenticated-orcid":false,"given":"Tangui","family":"Le Bahers","sequence":"additional","affiliation":[{"name":"ENS de Lyon, CNRS, Universit\u00e9 Claude Bernard Lyon 1, Laboratoire de Chimie UMR 5182 Lyon France"},{"name":"Institut Universitaire de France Paris France"}]}],"member":"311","published-online":{"date-parts":[[2023,12,26]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.5078682"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00144"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct900298e"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.0c00615"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00263"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.9b02819"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.0c00712"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0010-4655(00)00071-0"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.480776"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2202487119"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1039\/B909870D"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.7b00488"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.102.241112"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26144"},{"key":"e_1_2_7_16_1","first-page":"61","author":"Panczer G.","year":"2019","journal-title":"Gems Gemol."},{"key":"e_1_2_7_17_1","unstructured":"Gemology Institute of America.https:\/\/www.gia.edu\/alexandrite(accessed: 27 November 2023)."},{"key":"e_1_2_7_18_1","volume":"53","author":"Faye G. H.","year":"1968","journal-title":"Am. Miner."},{"key":"e_1_2_7_19_1","doi-asserted-by":"publisher","DOI":"10.3390\/app13116475"},{"key":"e_1_2_7_20_1","doi-asserted-by":"publisher","DOI":"10.3390\/min12111356"},{"key":"e_1_2_7_21_1","doi-asserted-by":"publisher","DOI":"10.2138\/am-2001-8-903"},{"key":"e_1_2_7_22_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1360"},{"key":"e_1_2_7_23_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.478522"},{"key":"e_1_2_7_24_1","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-461X(1996)60:4<809::AID-QUA3>3.0.CO;2-0"},{"key":"e_1_2_7_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp072501d"},{"key":"e_1_2_7_26_1","doi-asserted-by":"publisher","DOI":"10.1039\/b602419j"},{"key":"e_1_2_7_27_1","unstructured":"M. J.Frisch G. W.Trucks H. B.Schlegel G. E.Scuseria M. A.Robb J. R.Cheeseman G.Scalmani V.Barone G. A.Petersson H.Nakatsuji X.Li M.Caricato A. V.Marenich J.Bloino B. G.Janesko R.Gomperts B.Mennucci H. P.Hratchian J. V.Ortiz A. F.Izmaylov J. L.Sonnenberg D.Williams\u2010Young F.Ding F.Lipparini F.Egidi J.Goings B.Peng A.Petrone T.Henderson D.Ranasinghe V. G.Zakrzewski J.Gao N.Rega G.Zheng W.Liang M.Hada M.Ehara K.Toyota R.Fukuda J.Hasegawa M.Ishida T.Nakajima Y.Honda O.Kitao H.Nakai T.Vreven K.Throssell J.Montgomery J. A. J. E.Peralta F.Ogliaro M. J.Bearpark J. J.Heyd E. N.Brothers K. N.Kudin V. N.Staroverov T. A.Keith R.Kobayashi J.Normand K.Raghavachari A. P.Rendell J. C.Burant S. S.Iyengar J.Tomasi M.Cossi J. M.Millam M.Klene C.Adamo R.Cammi J. W.Ochterski R. L.Martin K.Morokuma O.Farkas J. B.Foresman D. J.Fox Gaussian\u201016 Revision C.01.2016.https:\/\/gaussian.com\/citation\/"},{"key":"e_1_2_7_28_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-007-0310-x"},{"key":"e_1_2_7_29_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2085170"},{"key":"e_1_2_7_30_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2204597"},{"key":"e_1_2_7_31_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2004.06.011"},{"key":"e_1_2_7_32_1","doi-asserted-by":"publisher","DOI":"10.1039\/b810189b"},{"key":"e_1_2_7_33_1","doi-asserted-by":"publisher","DOI":"10.1039\/D2TC04312B"},{"key":"e_1_2_7_34_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.20326"},{"key":"e_1_2_7_35_1","doi-asserted-by":"publisher","DOI":"10.1021\/jz201552x"},{"key":"e_1_2_7_36_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.32.2788"},{"key":"e_1_2_7_37_1","doi-asserted-by":"publisher","DOI":"10.1007\/s004100100234"},{"key":"e_1_2_7_38_1","doi-asserted-by":"publisher","DOI":"10.1088\/1555-6611\/aa884c"},{"key":"e_1_2_7_39_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4922111"},{"key":"e_1_2_7_40_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct200308m"},{"key":"e_1_2_7_41_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2015.03.027"},{"key":"e_1_2_7_42_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemmater.0c02554"},{"key":"e_1_2_7_43_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.6b00356"},{"key":"e_1_2_7_44_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00175"},{"key":"e_1_2_7_45_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00959"},{"key":"e_1_2_7_46_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00956"},{"key":"e_1_2_7_47_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c01111"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.27288","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,3,21]],"date-time":"2024-03-21T10:54:59Z","timestamp":1711018499000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.27288"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,12,26]]},"references-count":46,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2024,5,5]]}},"alternative-id":["10.1002\/jcc.27288"],"URL":"https:\/\/doi.org\/10.1002\/jcc.27288","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"type":"print","value":"0192-8651"},{"type":"electronic","value":"1096-987X"}],"subject":[],"published":{"date-parts":[[2023,12,26]]},"assertion":[{"value":"2023-10-26","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-12-01","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-12-26","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}