【序号】：1 【作者】：Minenkov, Yury; Singstad, Asmund; Occhipinti, Giovanni; 等 【题名】：The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase 【期刊】: DALTON TRANSACTIONS 【年、卷、期、起止页码】：2012,卷: 41 期: 18 页: 5526-5541 【全文链接】：http://www.ncbi.nlm.nih.gov/pubmed/22430848
【序号】：3 【作者】：da Costa, Leonardo M.; Stoyanov, Stanislav R.; Gusarov, Sergey; 等 【题名】：Density Functional Theory Investigation of the Contributions of pi-pi Stacking and Hydrogen-Bonding Interactions to the Aggregation of Model Asphaltene Compounds 【期刊】: ENERGY & FUELS 【年、卷、期、起止页码】：2012. 卷: 26 期: 5 页: 2727-2735 【全文链接】：http://pubs.acs.org/doi/full/10.1021/ef202010p
【序号】：4 【作者】：Long, Bo; Long, Zheng-Wen; Wang, Yi-Bo; 等. 【题名】：Theoretical study on HO2-initiated atmospheric oxidation of halogenated carbonyls 【期刊】: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 【年、卷、期、起止页码】：2012年 卷: 112 期: 8 特刊: SI 页: 1926-1935 【全文链接】：http://onlinelibrary.wiley.com/doi/10.1002/qua.23189/suppinfo
【序号】：5 【作者】：Kupka, Teobald; Nieradka, Marzena; Stachow, Michal; 等 【题名】：Basis Set Convergence of Indirect Spin-Spin Coupling Constants in the Kohn-Sham Limit for Several Small Molecules 【期刊】: JOURNAL OF PHYSICAL CHEMISTRY A 【年、卷、期、起止页码】：2012年 卷: 116 期: 14 页: 3728-3738 【全文链接】：http://pubs.acs.org/doi/full/10.1021/jp212588h
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