乐胖代购免代理版

{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,7,9]],"date-time":"2024-07-09T00:14:52Z","timestamp":1720484092024},"reference-count":55,"publisher":"Wiley","issue":"27","license":[{"start":{"date-parts":[[2017,7,18]],"date-time":"2017-07-18T00:00:00Z","timestamp":1500336000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","award":["16H07074","16K05676","23225001"],"id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2017,10,15]]},"abstract":"In the present study, we have explored several prospects for the further development of screened\u2010exchange density functional theory (SX\u2010DFT) procedures. Using the performance of HSE06 as our measure, we find that the use of alternative correlation functionals (as oppose to PBEc in HSE06) also yields adequate results for a diverse set of thermochemical properties. We have further examined the performance of new SX\u2010DFT procedures (termed HSEB\u2010type methods) that comprise the HSEx exchange and a (near\u2010optimal) reparametrized B97c (c<\/jats:italic>OS,0<\/jats:sub>\u2009=\u2009c<\/jats:italic>SS,0<\/jats:sub>\u2009=\u20091, c<\/jats:italic>OS,1<\/jats:sub>\u2009=\u2009\u22121.5, c<\/jats:italic>OS,2<\/jats:sub>\u2009=\u2009\u22120.644, c<\/jats:italic>SS,1<\/jats:sub>\u2009=\u2009\u22120.5, and c<\/jats:italic>SS,2<\/jats:sub>\u2009=\u20091.10) correlation functionals. The different variants of HSEB all perform comparably to or slightly better than the original HSE\u2010type procedures. These results, together with our fundamental analysis of correlation functionals, point toward various directions for advancing SX\u2010DFT methods. \u00a9 2017 Wiley Periodicals, Inc.<\/jats:p>","DOI":"10.1002\/jcc.24882","type":"journal-article","created":{"date-parts":[[2017,7,18]],"date-time":"2017-07-18T14:12:47Z","timestamp":1500387167000},"page":"2307-2315","source":"Crossref","is-referenced-by-count":12,"title":["Correlation functional in screened\u2010exchange density functional theory procedures"],"prefix":"10.1002","volume":"38","author":[{"ORCID":"http:\/\/orcid.org\/0000-0002-0082-5497","authenticated-orcid":false,"given":"Bun","family":"Chan","sequence":"first","affiliation":[{"name":"Graduate School of Engineering Nagasaki University Bunkyo 1\u201014, Nagasaki\u2010shi Nagasaki 852\u20108521 Japan"}]},{"given":"Yukio","family":"Kawashima","sequence":"additional","affiliation":[{"name":"RIKEN Advanced Institute for Computational Science 7\u20101\u201026 Minatojima\u2010minami\u2010machi, Chuo\u2010ku, Kobe Hyogo 650\u20100047 Japan"}]},{"given":"Kimihiko","family":"Hirao","sequence":"additional","affiliation":[{"name":"RIKEN Advanced Institute for Computational Science 7\u20101\u201026 Minatojima\u2010minami\u2010machi, Chuo\u2010ku, Kobe Hyogo 650\u20100047 Japan"}]}],"member":"311","published-online":{"date-parts":[[2017,7,18]]},"reference":[{"key":"e_1_2_5_1_1","doi-asserted-by":"publisher","DOI":"10.1002\/3527600043"},{"key":"e_1_2_5_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/9780470447710"},{"key":"e_1_2_5_3_1","doi-asserted-by":"publisher","DOI":"10.1098\/rsta.2012.0476"},{"key":"e_1_2_5_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00637"},{"key":"e_1_2_5_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/B978-044451719-7\/50067-6"},{"key":"e_1_2_5_6_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.70.062505"},{"key":"e_1_2_5_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp806573k"},{"key":"e_1_2_5_8_1","doi-asserted-by":"publisher","DOI":"10.1039\/B812838C"},{"key":"e_1_2_5_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct800149y"},{"key":"e_1_2_5_10_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1178"},{"key":"e_1_2_5_11_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4932687"},{"key":"e_1_2_5_12_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1383587"},{"key":"e_1_2_5_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2004.06.011"},{"key":"e_1_2_5_14_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2409292"},{"key":"e_1_2_5_15_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2834918"},{"key":"e_1_2_5_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/jz201170d"},{"key":"e_1_2_5_17_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1564060"},{"key":"e_1_2_5_18_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2347713"},{"key":"e_1_2_5_19_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3628522"},{"key":"e_1_2_5_20_1","doi-asserted-by":"publisher","DOI":"10.1039\/c2cp42576a"},{"key":"e_1_2_5_21_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.476928"},{"key":"e_1_2_5_22_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"e_1_2_5_23_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.475007"},{"key":"e_1_2_5_24_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.39.3761"},{"key":"e_1_2_5_25_1","volume-title":"Gaussian 09, Revision C.01","author":"Frisch M. 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