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Journal of Molecular Modeling|August 12, 2011
The effect of anchoring group number on molecular structures and absorption spectra of triphenylamine sensitizers: a computational studyJie Xu, Ligen Zhu, Lei Wang, et al.Journal of Molecular Modeling|August 12, 2011
Stacking interaction and its role in kynurenic acid binding to glutamate ionotropic receptorsAlexander V Zhuravlev, Gennady A Zakharov, Boris F Shchegolev, et al.Journal of Molecular Modeling|August 12, 2011
Introducing NOB-NOBs: nitrogen-oxygen-boron cycles with potential high-energy propertiesAloysus K Lawong, David W BallJournal of Molecular Modeling|September 10, 2011
A systematical comparison of DFT methods in reproducing the interaction energies of halide series with protein moietiesXiuhong Liu, Peng Zhou, Zhicai ShangJournal of Molecular Modeling|September 10, 2011
A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule-cation interaction between the nitro group of 3,4-dinitropyrazole and H+, Li+, Na+, Be2+ or Mg2+Shan Du, Yong Wang, Li-Zhen Chen, et al.Journal of Molecular Modeling|February 10, 2012
Ab initio and density functional theoretical design and screening of model crown ether based ligand (host) for extraction of lithium metal ion (guest): effect of donor and electronic inductionAnil Boda, Sk Musharaf Ali, Hanmanth Rao, et al.Journal of Molecular Modeling|January 28, 2012
Does Al4H(14)(-) cluster anion exist? High-level ab initio studyJerzy MocJournal of Molecular Modeling|February 23, 2012
Toward a better understanding of the interaction between TGF-β family members and their ALK receptorsValentina Romano, Domenico Raimondo, Luisa Calvanese, et al.Journal of Molecular Modeling|January 25, 2012
Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be)Andrea Michalkova Scott, Tetyana Petrova, Khorgolkhuu Odbadrakh, et al.Journal of Molecular Modeling|January 25, 2012
Can trans-polyacetylene be formed on single-walled carbon-doped boron nitride nanotubes?Ying Chen, Hong-xia Wang, Jing-xiang Zhao, et al.Pageof 694