乐胖代购免代理版

{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,8,30]],"date-time":"2023-08-30T16:11:14Z","timestamp":1693411874175},"reference-count":57,"publisher":"Wiley","issue":"25","license":[{"start":{"date-parts":[[2021,7,15]],"date-time":"2021-07-15T00:00:00Z","timestamp":1626307200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2021,9,30]]},"abstract":"Abstract<\/jats:title>To explore the characteristics of group 14 elements in sp3<\/jats:sup> and sp2<\/jats:sup> hybrid environments systematically, the concept of fragment structure energy (FSE) was proposed through ab initio molecular orbital method. A fragment in this study means a building block of molecular structure and the energy of each kind of fragments (FSE) is obtained from the total electronic energy of different size of model compounds by just a simple algebraic method. The model compounds are the hydrogen\u2010terminated diamond and graphene analogs as the typical compounds in the ideal<\/jats:italic> sp3<\/jats:sup>\u2010 and sp2<\/jats:sup>\u2010environment, respectively. As a result, the sp3<\/jats:sup> environment was found to be more stable than the sp2<\/jats:sup> for all the group 14 elements (C\u2013Pb) in the ideal hybrid environment. Furthermore, a mixing effect of carbon and heavier group 14 elements (E\u00a0=\u00a0Si, Ge, Sn, and Pb) was investigated by comparing the E\/C\u2010alternately mixed\u2010 and the pure FSEs.<\/jats:p>","DOI":"10.1002\/jcc.26718","type":"journal-article","created":{"date-parts":[[2021,7,15]],"date-time":"2021-07-15T14:23:17Z","timestamp":1626358997000},"page":"1817-1825","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Comparison of group 14 elements in sp^{3<\/sup><\/scp> and sp^{2<\/sup><\/scp> environment by fragment structure energy analysis"],"prefix":"10.1002","volume":"42","author":[{"ORCID":"http:\/\/orcid.org\/0000-0002-7301-9752","authenticated-orcid":false,"given":"Taiji","family":"Nakamura","sequence":"first","affiliation":[{"name":"Division of Pure and Applied Science Graduate School of Science and Technology, Gunma University Kiryu Japan"}]},{"ORCID":"http:\/\/orcid.org\/0000-0003-2891-7593","authenticated-orcid":false,"given":"Tamotsu","family":"Uchiyama","sequence":"additional","affiliation":[{"name":"Division of Pure and Applied Science Graduate School of Science and Technology, Gunma University Kiryu Japan"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-3222-4549","authenticated-orcid":false,"given":"Takako","family":"Kudo","sequence":"additional","affiliation":[{"name":"Division of Pure and Applied Science Graduate School of Science and Technology, Gunma University Kiryu Japan"}]}],"member":"311","published-online":{"date-parts":[[2021,7,15]]},"reference":[{"key":"e_1_2_5_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201400131"},{"key":"e_1_2_5_3_1","doi-asserted-by":"publisher","DOI":"10.1002\/jctb.1693"},{"key":"e_1_2_5_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/0008-6223(96)00170-4"},{"key":"e_1_2_5_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr00006a005"},{"key":"e_1_2_5_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.rser.2020.110026"},{"key":"e_1_2_5_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2020.113476"},{"key":"e_1_2_5_8_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-019-1870-3"},{"key":"e_1_2_5_9_1","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-020-00340-x"},{"key":"e_1_2_5_10_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1157996"},{"key":"e_1_2_5_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.trac.2005.11.008"},{"key":"e_1_2_5_12_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4935549"},{"key":"e_1_2_5_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja5035792"},{"key":"e_1_2_5_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/cm5010467"},{"key":"e_1_2_5_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp203657w"},{"key":"e_1_2_5_16_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.108.155501"},{"key":"e_1_2_5_17_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.108.245501"},{"key":"e_1_2_5_18_1","doi-asserted-by":"publisher","DOI":"10.1088\/1367-2630\/16\/9\/095002"},{"key":"e_1_2_5_19_1","doi-asserted-by":"publisher","DOI":"10.1038\/nmat4384"},{"key":"e_1_2_5_20_1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201901017"},{"key":"e_1_2_5_21_1","volume-title":"Organosilicon Compounds: Theory and Experiment (Synthesis)","author":"Lee V. 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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. A.Montgomery Jr. 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 andD. J.Fox Gaussian Inc. Wallingford CT 2016."},{"key":"e_1_2_5_58_1","unstructured":"EnaandEnb(n=\u20091 and 2) in formulas 7 and 8 is the total electronic energy of each isomer. 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That may be explained from that the localized ring structures suffer a kind of strain compared to the E(C) delocalized ones."}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.26718","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/jcc.26718","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.26718","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,29]],"date-time":"2023-08-29T10:35:29Z","timestamp":1693305329000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.26718"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,7,15]]},"references-count":57,"journal-issue":{"issue":"25","published-print":{"date-parts":[[2021,9,30]]}},"alternative-id":["10.1002\/jcc.26718"],"URL":"https:\/\/doi.org\/10.1002\/jcc.26718","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,7,15]]},"assertion":[{"value":"2021-05-12","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-06-23","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2021-07-15","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}}}