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Journal 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.Journal of Molecular Modeling|July 1, 2015
Infrared signature of micro-hydration in the organophosphate Sarin: an ab initio studyTodd M Alam, Charles J PearceJournal of Molecular Modeling|July 3, 2015
Effect of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding: (LiCN)n···ClYF3 and (LiCN)n···YF3Cl (Y = C, Si and n = 1-5) complexes as a working modelMohammad Solimannejad, Masoumeh Orojloo, Saeid AmaniJournal of Molecular Modeling|July 5, 2015
Complexation behavior of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands: insights from density functional theoryYanqiu Yang, Yu Fang, Jun Liu, et al.Journal of Molecular Modeling|July 5, 2015
Arm retraction and escape transition in semi-flexible star polymer under cylindrical confinementDušan Račko, Peter CifraJournal of Molecular Modeling|May 29, 2015
Dual functions of Lewis acid and base of Se in F2C=Se and their interplay in F 2CSe•••NH 3•••HXXin Guo, Qingzhong LiPageof 698