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WebJan 17, 2013 · Thus, making use of the availability of a highly accurate ab initio estimate of the HS–LS energy difference in the complex [Co(NCH) 6 ] 2+ [L. M. Lawson Daku, F. Aquilante, T. W. Robinson and A. Hauser, J. Chem. Theory Comput. , 2012, 8 , 4216], we obtain for [Co(tpy) 2 ] 2+ and [Co(bpy) 3 ] 2+ best estimates of and , in good agreement … WebJ Chem Theory Comput. 2006 May;2(3):815-26. doi: 10.1021/ct050289g. Authors Thom Vreven 1 , K Suzie Byun 1 , István Komáromi 1 , Stefan Dapprich 1 , John A Montgomery 1 , …
WebApr 27, 2016 · Correction: J. Chem. Phys. 148, 079903 (2024) ABSTRACT The first nonperturbative version of the multireference driven similarity renormalization group (MR-DSRG) theory [C. Li and F. A. Evangelista, J. Chem. … WebAug 11, 2015 · J Chem Theory Comput. 2015 Aug 11;11 (8):3537-46. doi: 10.1021/acs.jctc.5b00351. Epub 2015 Jul 23. Authors Yong Zhang 1 , Akihito Otani 1 , …
WebIf the address matches an existing account you will receive an email with instructions to retrieve your username WebJan 23, 2024 · 基于最大占用方法ΔSCF拟绝热态的激发态电荷转移电子耦合评估,Journal of Chemical Theory and Computation - X-MOL 当前位置： X-MOL 学术 › J. Chem. Theory Comput. › 论文详情 基于最大占用方法ΔSCF拟绝热态的激发态电荷转移电子耦合评估 Journal of Chemical Theory and Computation ( IF 6.578 ) Pub Date : 2024-01-23 00:00:00 , DOI: …
WebJournal of Chemical Theory and Computation has been certified as a transformative journal by cOAlition S, committing to a transition to 100% open access in the future. If your research funder has signed Plan S, your open access charges may be covered by your … J. Chem. Theory Comput. All Publications/Website. OR SEARCH … Journal Scope. The Journal of Chemical Theory and Computation publishes … Pair your accounts. Export articles to Mendeley. Get article recommendations … Accurately describing the ground state of chemical systems at a reduced cost is … Authors are encouraged to use the Journal of Chemical Theory and Computation …
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