主题：【求助】（已应助）求几篇文章

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