{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,9]],"date-time":"2026-01-09T01:52:39Z","timestamp":1767923559516,"version":"3.49.0"},"reference-count":37,"publisher":"AIP Publishing","issue":"16","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2014,4,28]]},"abstract":"<jats:p>We have developed the multicomponent hybrid density functional theory [MC_(HF+DFT)] method with polarizable continuum model (PCM) for the analysis of molecular properties including both nuclear quantum effect and solvent effect. The chemical shifts and H\/D isotope shifts of the picolinic acid N-oxide (PANO) molecule in chloroform and acetonitrile solvents are applied by B3LYP electron exchange-correlation functional for our MC_(HF+DFT) method with PCM (MC_B3LYP\/PCM). Our MC_B3LYP\/PCM results for PANO are in reasonable agreement with the corresponding experimental chemical shifts and isotope shifts. We further investigated the applicability of our method for acetylacetone in several solvents.<\/jats:p>","DOI":"10.1063\/1.4872006","type":"journal-article","created":{"date-parts":[[2014,4,29]],"date-time":"2014-04-29T00:30:27Z","timestamp":1398731427000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":18,"title":["Development of multicomponent hybrid density functional theory with polarizable continuum model for the analysis of nuclear quantum effect and solvent effect on NMR chemical shift"],"prefix":"10.1063","volume":"140","author":[{"given":"Yusuke","family":"Kanematsu","sequence":"first","affiliation":[{"name":"Yokohama City University Quantum Chemistry Division, , Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Masanori","family":"Tachikawa","sequence":"additional","affiliation":[{"name":"Yokohama City University Quantum Chemistry Division, , Seto 22-2, Kanazawa-ku, Yokohama 236-0027, Japan"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2014,4,28]]},"reference":[{"key":"2023072804040027500_c1","first-page":"546","volume-title":"Physical Chemistry: A Molecular Approach","year":"1999"},{"key":"2023072804040027500_c2","first-page":"96","volume-title":"Biochemistry","year":"2007","edition":"6th ed."},{"key":"2023072804040027500_c3","doi-asserted-by":"publisher","first-page":"293","DOI":"10.1021\/cr960017t","volume":"99","year":"1999","journal-title":"Chem. 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