1 标题：Stable nanoporous alkali halide polymorphs: a first principles bottom-up study 作者：Sangthong W (Sangthong, W.)1,2,3,4, Limtrakul J (Limtrakul, J.)3,4, Illas F (Illas, F.)1,2, Bromley ST (Bromley, S. T.) 期刊：Journal of Materials Chemistry 年卷页：卷: 18 期: 48 页: 5871-5879 出版年: 2008 连接：http://www.rsc.org/publishing/journals/JM/article.asp?doi=b809129c
2 标题：Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models 作者：Anastassia Sorkin†, Donald G. Truhlar‡ and Elizabeth A. Amin†* 期刊：Journal of Chemical Theory and Computation 年卷页：2009, 5 (5), pp 1254–1265 连接：http://pubs.acs.org/doi/abs/10.1021/ct900038m
3 标题：A Few Comments on the Application of Density Functional Theory to the Calculation of the Magnetic Structure of Oligo-Nuclear Transition Metal Clusters 作者：Alessandro Bencini and Federico Totti* 期刊：Journal of Chemical Theory and Computation 年卷页：2009, 5 (1), pp 144–154 连接：http://pubs.acs.org/doi/abs/10.1021/ct800361x
4 标题：Homoleptic carbonyls of the second-row transition metals: Evaluation of Hartree-Fock and density functional theory methods 作者：Xuejun Feng,*‡ Jiande Gu,§ Yaoming Xie, R. Bruce King,* and Henry F. Schaefer III 期刊：Journal of Chemical Theory and Computation 年卷页：2007, 3 (4), pp 1580–1587 连接：http://pubs.acs.org/doi/abs/10.1021/ct7000254
5 标题：Adsorption of Benzene on Copper, Silver, and Gold Surfaces 作者：Ante Bilić,† Jeffrey R. Reimers,*† Noel S. Hush,†‡ Rainer C. Hoft,§ and Michael J. Ford 期刊：Journal of Chemical Theory and Computation 年卷页： 2006, 2 (4), pp 1093–1105 连接：http://pubs.acs.org/doi/abs/10.1021/ct050237r
6 标题：Interaction of Benzene with Transition Metal Cations: Theoretical Study of Structures, Energies, and IR Spectra 作者：Hai-Bo Yi*†, Han Myoung Lee*‡ and Kwang S. Kim 期刊：Journal of Chemical Theory and Computation 年卷页：2009, 5 (6), pp 1709–1717 连接：http://pubs.acs.org/doi/abs/10.1021/ct900154x
7 标题：Stability and Dissociation Energies of Open-Chain N4C2 作者：Kasha Casey, Jessica Thomas, Kiara Fairman and Douglas L. Strout 期刊：Journal of Chemical Theory and Computation 年卷页：2008, 4 (9), pp 1423–1427 连接：http://pubs.acs.org/doi/abs/10.1021/ct8001943
8 标题：Density Functional Study of the Structure and Properties of Cu9 and Cu9- 作者：Patrizia Calaminici,* Andreas M. Köster, and Zeferino Gómez-Sandoval 期刊：Journal of Chemical Theory and Computation 年卷页：2007, 3 (3), pp 905–913 连接：http://pubs.acs.org/doi/abs/10.1021/ct600358a
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