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Journal of Molecular Modeling|August 6, 2016
H2 adsorption and dissociation on PdO(101) films supported on rutile TiO2 (110) facet: elucidating the support effect by DFT calculationsXiongfei Sun, Xing Peng, Xianglan Xu, et al.Journal of Molecular Modeling|August 3, 2016
A theoretical investigation of the interactions between hydroxyl-functionalized ionic liquid and water/methanol/dimethyl sulfoxideShuang Zhao, XinZhe Tian, YunLai Ren, et al.Journal of Molecular Modeling|April 9, 2020
All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular propertiesI B Ferreira, C T Campos, F E JorgeJournal of Molecular Modeling|May 8, 2020
Laser-induced depletion of ultrathin PFPE lubricants using a quantitative coarse-grained modelBei Li, Anqi Lei, Qiubo Chen, et al.Journal of Molecular Modeling|May 9, 2020
Theoretical analysis of the regio- and stereoselective synthesis of spiroisoxazolinesNivedita AcharjeeJournal of Molecular Modeling|May 9, 2020
Pressure induced structural behavior of energetic cocrystal TNT/TNB: a density functional theory studyPeng Ma, Xuqin Liu, Lina Hao, et al.Journal of Molecular Modeling|May 17, 2020
Study of structural, elastic, electronic, and vibrational properties of MRh2O4 (M = Cd and Zn) spinels: DFT-based calculationsŞ Uğur, S Akbudak, A K Kushwaha, et al.Journal of Molecular Modeling|July 20, 2015
Theoretical study of the correlation between electrostatic hazard and electronic structure for some typical primary explosivesHuisheng Huang, Zhimin Li, Tonglai Zhang, et al.Journal of Molecular Modeling|July 24, 2015
Hydrogen abstraction mechanisms and reaction rates of toluene+NO3Yongmei Ma, Kehe Su, Jin Zhang, et al.Journal of Molecular Modeling|June 28, 2015
Effects of alloying on oxidation and dissolution corrosion of the surface of γ-Fe(111): a DFT studyCheng Han, Caili Zhang, Xinglong Liu, et al.Pageof 708