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Journal of Computational Chemistry|January 18, 2007
The performance of the new 6-31G(##) basis set: molecular structures and vibrational frequencies of transition metal carbonylsVladimir I Bolshakov, Vladimir V Rossikhin, Eugene O Voronkov, et al.Journal of Computational Chemistry|January 18, 2007
The way of stabilizing non-IPR fullerenes and structural elucidation of C(54)Cl(8)Xingfa Gao, Yuliang ZhaoJournal of Computational Chemistry|April 4, 2007
Comparison of solvation-effect methods for the simulation of peptide interactions with a hydrophobic surfaceYu Sun, Brian N Dominy, Robert A LatourJournal of Computational Chemistry|May 23, 2007
Shapelets: possibilities and limitations of shape-based virtual screeningEwgenij Proschak, Matthias Rupp, Swetlana Derksen, et al.Journal of Computational Chemistry|May 16, 2007
Systematic study of the boundary composition in Poisson Boltzmann calculationsParimal Kar, Yanjie Wei, Ulrich H E Hansmann, et al.Journal of Computational Chemistry|May 18, 2007
Reaction of hypochlorous acid with imidazole: formation of 2-chloro- and 2-oxoimidazolesN R Jena, P S Kushwaha, P C MishraJournal of Computational Chemistry|April 24, 2007
Structural, electronic, and optical properties of 9-heterofluorenes: a quantum chemical studyRun-Feng Chen, Chao Zheng, Qu-Li Fan, et al.Journal of Computational Chemistry|April 24, 2007
Inhibitor docking screened by the modified SAFE_p scoring function: application to cyclic urea HIV-1 PR inhibitorsSantiago Vilar, M Carmen Villaverde, Fredy SussmanJournal of Computational Chemistry|April 24, 2007
Computational chemistry comparison of stable/nonstable protein mutants classification models based on 3D and topological indicesHumberto González-Díaz, Yunierkis Pérez-Castillo, Gianni Podda, et al.Journal of Computational Chemistry|April 24, 2007
Chiral discrimination via nuclear magnetic shielding polarisabilities from NMR spectroscopy: theoretical study of (R(a))-1,3-dimethylallene, (2R)-2-methyloxirane, and (2R)-N-methyloxaziridineR Zanasi, S Pelloni, P LazzerettiPageof 598