乐胖代购免代理版

{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,8,15]],"date-time":"2024-08-15T00:15:52Z","timestamp":1723680952276},"reference-count":73,"publisher":"Wiley","issue":"27","license":[{"start":{"date-parts":[[2024,6,8]],"date-time":"2024-06-08T00:00:00Z","timestamp":1717804800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001665","name":"Agence Nationale de la Recherche","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001665","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2024,10,15]]},"abstract":"Abstract<\/jats:title>Here, TS\u2010tools is presented, a Python package facilitating the automated localization of transition states (TS) based on a textual reaction SMILES input. TS searches can either be performed at xTB or DFT level of theory, with the former yielding guesses at marginal computational cost, and the latter directly yielding accurate structures at greater expense. On a benchmarking dataset of mono\u2010 and bimolecular reactions, TS\u2010tools reaches an excellent success rate of 95% already at xTB level of theory. For tri\u2010 and multimolecular reaction pathways \u2010 which are typically not benchmarked when developing new automated TS search approaches, yet are relevant for various types of reactivity, cf. solvent\u2010 and autocatalysis and enzymatic reactivity \u2010 TS\u2010tools retains its ability to identify TS geometries, though a DFT treatment becomes essential in many cases. Throughout the presented applications, a particular emphasis is placed on solvation\u2010induced mechanistic changes, another issue that received limited attention in the automated TS search literature so far.<\/jats:p>","DOI":"10.1002\/jcc.27374","type":"journal-article","created":{"date-parts":[[2024,6,8]],"date-time":"2024-06-08T10:50:08Z","timestamp":1717843808000},"page":"2308-2317","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["TS\u2010tools: Rapid and automated localization of transition states based on a textual reaction SMILES input"],"prefix":"10.1002","volume":"45","author":[{"ORCID":"http:\/\/orcid.org\/0000-0002-8322-0572","authenticated-orcid":false,"given":"Thijs","family":"Stuyver","sequence":"first","affiliation":[{"name":"Ecole Nationale Sup\u00e9rieure de Chimie de Paris Universit\u00e9 PSL, CNRS, Institute of Chemistry for Life and Health Sciences Paris France"}]}],"member":"311","published-online":{"date-parts":[[2024,6,8]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-physchem-071119-040123"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00005"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1354"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.8b10007"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/tcr.201600043"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.6b00023"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1538"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1039\/D2SC05135D"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00945"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00193"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2016.02.013"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4929992"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.2099"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.7b00010"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4804162"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23833"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1038\/s43588-021-00101-3"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/ange.202210693"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c00102"},{"key":"e_1_2_10_21_1","doi-asserted-by":"publisher","DOI":"10.1002\/ange.202011941"},{"key":"e_1_2_10_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00143"},{"key":"e_1_2_10_23_1","doi-asserted-by":"publisher","DOI":"10.7717\/peerj-pchem.15"},{"key":"e_1_2_10_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.6b00120"},{"key":"e_1_2_10_25_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b04982"},{"key":"e_1_2_10_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp982713y"},{"key":"e_1_2_10_27_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp046132m"},{"key":"e_1_2_10_28_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.21613"},{"key":"e_1_2_10_29_1","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.aaw3072"},{"key":"e_1_2_10_30_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja071070"},{"key":"e_1_2_10_31_1","first-page":"684","volume-title":"Cobalt\u2010containing Enzymes New York","author":"Harrop T. 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