{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T15:13:12Z","timestamp":1772118792251,"version":"3.50.1"},"reference-count":86,"publisher":"Wiley","issue":"3","license":[{"start":{"date-parts":[[2023,11,11]],"date-time":"2023-11-11T00:00:00Z","timestamp":1699660800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000038","name":"Natural Sciences and Engineering Research Council of Canada","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100000038","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100021202","name":"Alliance de recherche num\u00e9rique du Canada","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100021202","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["analyticalsciencejournals.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Magnetic Reson in Chemistry"],"published-print":{"date-parts":[[2024,3]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Many\u2010body expansion (MBE) fragment approaches have been applied to accurately compute nuclear magnetic resonance (NMR) parameters in crystalline systems. Recent examples demonstrate that electric field gradient (EFG) tensor parameters can be accurately calculated for\n                    <jats:sup>14<\/jats:sup>\n                    N and\n                    <jats:sup>17<\/jats:sup>\n                    O. A key additional development is the simple molecular correction (SMC) approach, which uses two one\u2010body fragment (i.e., isolated molecule) calculations to adjust NMR parameter values established using \u2018benchmark\u2019 projector augmented\u2010wave (PAW) density functional theory (DFT) values. Here, we apply a SMC using the hybrid PBE0 exchange\u2010correlation (XC) functional to see if this can improve the accuracy of calculated\n                    <jats:sup>35<\/jats:sup>\n                    Cl EFG tensor parameters. We selected eight organic and two inorganic crystal structures and considered 15 chlorine sites. We find that this SMC improves the accuracy of computed values for both the\n                    <jats:sup>35<\/jats:sup>\n                    Cl quadrupolar coupling constant (\n                    <jats:italic>C<\/jats:italic>\n                    <jats:sub>Q<\/jats:sub>\n                    ) and the asymmetry parameter (\n) by approximately 30% compared with benchmark PAW DFT values. We also assessed a SMC that offers local improvements not only in terms of the quality of the XC functional but simultaneously in the quality of the description of relativistic effects\n                    <jats:italic>via<\/jats:italic>\n                    the inclusion of spin\u2013orbit effects. As the inorganic systems considered contain heavy atoms bonded to the chlorine atoms, we find further improvements in the accuracy of calculated\n                    <jats:sup>35<\/jats:sup>\n                    Cl EFG tensor parameters when both a hybrid functional and spin\u2013orbit effects are included in the SMC. On the contrary, for chlorine\u2010containing organics, the inclusion of spin\u2013orbit relativistic effects using a SMC does not improve the accuracy of computed\n                    <jats:sup>35<\/jats:sup>\n                    Cl EFG tensor parameters.\n                  <\/jats:p>","DOI":"10.1002\/mrc.5408","type":"journal-article","created":{"date-parts":[[2023,11,11]],"date-time":"2023-11-11T06:14:43Z","timestamp":1699683283000},"page":"156-168","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Can simple \u2018molecular\u2019 corrections outperform projector augmented\u2010wave density functional theory in the prediction of\n                    <sup>35<\/sup>\n                    Cl electric field gradient tensor parameters for chlorine\u2010containing crystalline systems?"],"prefix":"10.1002","volume":"62","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1144-1026","authenticated-orcid":false,"given":"Cory M.","family":"Widdifield","sequence":"first","affiliation":[{"name":"Department of Chemistry and Biochemistry University of Regina  Regina Saskatchewan Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0009-1437-2167","authenticated-orcid":false,"given":"Fatemeh","family":"Zakeri","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry University of Regina  Regina Saskatchewan Canada"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2023,11,11]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.25122\/jml-2021-0180"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00361"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.0c00709"},{"key":"e_1_2_8_5_1","volume-title":"Chlorine in Ullmann's Encyclopedia of Industrial Chemistry","author":"Schmittinger P.","year":"2011"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.pnmrs.2020.03.001"},{"key":"e_1_2_8_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/bs.arnmr.2020.10.001"},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b12705"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.1741"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.pnmrs.2009.05.001"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0066-4103(08)00405-5"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-08-097074-5.00002-5"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/bs.arnmr.2014.10.002"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/bs.arnmr.2020.02.003"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1039\/b907183k"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.50.17953"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.59.1758"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.2c01539"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.1c00708"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.7b02810"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1139\/v10-177"},{"key":"e_1_2_8_22_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200700056"},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1039\/C4CE00544A"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp505061j"},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6CE01069E"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp0513925"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp011962a"},{"key":"e_1_2_8_28_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct500749h"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4922649"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP01831A"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.cgd.6b01157"},{"key":"e_1_2_8_32_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ssnmr.2022.101832"},{"key":"e_1_2_8_33_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.2c07657"},{"key":"e_1_2_8_34_1","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.5328"},{"key":"e_1_2_8_35_1","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2021.751711"},{"key":"e_1_2_8_36_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00648"},{"key":"e_1_2_8_37_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.63.245101"},{"key":"e_1_2_8_38_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9CP01666J"},{"key":"e_1_2_8_39_1","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.202000629"},{"key":"e_1_2_8_40_1","first-page":"577","volume-title":"AIP Conf. 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