【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