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Journal of Molecular Modeling|June 28, 2014
Pressure-induced metallization of condensed phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multi-scale shock techniqueNi-Na Ge, Yong-Kai Wei, Feng Zhao, et al.Journal of Molecular Modeling|June 1, 2014
Redox properties of biscyclopentadienyl uranium(V) imido-halide complexes: a relativistic DFT studyAziz Elkechai, Farida Kias, Fazia Talbi, et al.Journal of Molecular Modeling|June 19, 2014
Rovibrational energy and spectroscopic constant calculations of CH4⋯CH4, CH4⋯H2O, CH4⋯CHF3, and H2O⋯CHF3 dimersWiliam F Cunha, Ricardo Gargano, Edgardo Garcia, et al.Journal of Molecular Modeling|June 9, 2014
CdS nanoclusters doped with divalent atomsElisa Jimenez-Izal, Jon M Azpiroz, Riti Gupta, et al.Journal of Molecular Modeling|June 12, 2014
Deducing the molecular properties of zwitterionic, protonated, deprotonated, and double-deprotonated forms of L-cysteine from vibrational spectroscopy (IR, Raman, VCD) and quantum chemical calculationsMaría Mar Quesada-Moreno, Juan Ramón Avilés-Moreno, A A Márquez-García, et al.Journal of Molecular Modeling|June 1, 2014
Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquidLourdes del Olmo, Cercis Morera-Boado, Rafael López, et al.Journal of Molecular Modeling|June 2, 2014
Theoretical insight into the mechanism for the inhibition of the cysteine protease cathepsin B by 1,2,4-thiadiazole derivativesMauricio Angel Vega-Teijido, Sarah El Chamy Maluf, Camila Ramalho Bonturi, et al.Journal of Molecular Modeling|June 2, 2014
A computational study on 4,7-di(furan-2-yl)benzo[c][1,2,5]thiadiazole monomer and its oligomersHakan KayiJournal of Molecular Modeling|June 6, 2014
Atom-based 3D-QSAR, molecular docking and molecular dynamics simulation assessment of inhibitors for thyroid hormone receptor α and βManish Kumar Gupta, Krishna MisraJournal of Molecular Modeling|June 6, 2014
Theoretical study of CO oxidation on cationic, neutral, and anionic AuM dimers (M = Pd and Ag)Xuan Chen, Rui-Feng Lu, Er-Jun Kan, et al.Pageof 696