乐胖代购免代理版

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Here, it is presented a computational protocol for the efficient screening of databases to select those species matching the energy requirements for singlet fission. Hence, out of the initial 29,123 species, 254 molecules (0.87%) were found to match singlet fission energy conditions. The consideration of practical concerns such as availability or stability reduced the number to just 24 (0.08%), among which the aminoanthraquinone derivatives are found particularly promising. The proposed protocol correct the deficiencies of the preceding ones, reaching DFT accuracy and minimizing the risk of getting false negatives especially at the early stages of the screening. In addition, this protocol can be used in future high\u2010throughput investigations using datasets composed of millions of species.<\/jats:p>","DOI":"10.1002\/jcc.26753","type":"journal-article","created":{"date-parts":[[2021,9,30]],"date-time":"2021-09-30T17:06:34Z","timestamp":1633021594000},"page":"2241-2249","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["A new protocol for the identification of singlet fission sensitizers through computational screening"],"prefix":"10.1002","volume":"42","author":[{"ORCID":"http:\/\/orcid.org\/0000-0001-8289-0753","authenticated-orcid":false,"given":"Diego","family":"L\u00f3pez\u2010Carballeira","sequence":"first","affiliation":[{"name":"Department of Control Engineering, Faculty of Electrical Engineering Czech Technical University in Prague Prague Czech Republic"}]},{"given":"Tom\u00e1\u0161","family":"Polcar","sequence":"additional","affiliation":[{"name":"Department of Control Engineering, Faculty of Electrical Engineering Czech Technical University in Prague Prague Czech Republic"}]}],"member":"311","published-online":{"date-parts":[[2021,9,30]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.5b00716"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1736034"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/cr1002613"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.9b00754"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/ar300288e"},{"key":"e_1_2_10_7_1","first-page":"144506","volume":"133","author":"Burdett J. 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