【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】：2
【作者】：Karamanis, Panaghiotis
【题名】：The Importance of the DFT method on the computation of the second hyperpolarizability of semiconductor clusters of increasing size: A critical analysis on prolate aluminum phosphide clusters
【期刊】:INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY   
【年、卷、期、起止页码】：2012.卷: 112  期: 9  特刊: SI  页: 2115-21
【全文链接】：http://www.chemeurope.com/en/publications/280750/the-importance-of-the-dft-method-on-the-computation-of-the-second-hyperpolarizability-of-semiconductor-clusters-of-increasing-size-a-critical-analysis-on-prolate-aluminum-phosphide-clusters.html

【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