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Journal of Molecular Modeling|October 1, 2015
Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretizationRicardo Celeste, Milena P Maringolo, Moacyr Comar, et al.Journal of Molecular Modeling|December 24, 2015
DFT investigation on dihydrogen-bonded amine-borane complexesShihai Yan, Hongmei Zou, Wukui Kang, et al.Journal of Molecular Modeling|January 28, 2016
The mechanism of the effect of U18666a on blocking the activity of 3β-hydroxysterol Δ-24-reductase (DHCR24): molecular dynamics simulation study and free energy analysisXiaoping Quan, Xiuqiang Chen, Deliang Sun, et al.Journal of Molecular Modeling|January 31, 2016
Metal-metal bonding and aromaticity in [M2(NHCHNH)3]2 (μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh)Xiuli Yan, Lingpeng Meng, Zheng Sun, et al.Journal of Molecular Modeling|November 21, 2015
Investigation of the adsorption of polymer chains on amine-functionalized double-walled carbon nanotubesR Ansari, S Ajori, S RouhiJournal of Molecular Modeling|November 22, 2015
Theoretical investigation of the aromaticity and electronic properties of protonated and unprotonated molecules in the series hexaphyrin(1.0.0.1.0.0) to hexaphyrin(1.1.1.1.1.1)Gang Sun, Xi-Xin Duan, Chun-Hui Yu, et al.Journal of Molecular Modeling|January 20, 2016
A memory diffusion model for molecular anisotropic diffusion in siliceous β-zeoliteXiangfei Ji, Zhuanzhuan An, Xiaofeng YangJournal of Molecular Modeling|January 7, 2016
Pore diameter effects on phase behavior of a gas condensate in graphitic one-and two-dimensional nanoporesWilliam R W Welch, Mohammad PiriJournal of Molecular Modeling|January 9, 2016
Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cellsNatalia Inostroza, Fernando Mendizabal, Ramiro Arratia-Pérez, et al.Journal of Molecular Modeling|January 9, 2016
Solvation of the morpholinium cation in acetonitrile. Effect of an anionVitaly V Chaban, Nadezhda A AndreevaPageof 694