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Journal of Molecular Modeling|July 22, 2021
Theoretical investigations on mechanisms and kinetics of methylketene with O(3P) reaction in the atmosphereYunju Zhang, Yongguo Liu, Meilian Zhao, et al.Journal of Molecular Modeling|August 4, 2022
Determination of the standard enthalpy of formation of iodine compounds through the G2 and G3(MP2)//B3-SBK theoriesRégis Casimiro Leal, Ysa Beatriz Dantas Marinho, Maria Andreizi Monteiro de Andrade, et al.Journal of Molecular Modeling|September 3, 2022
Antioxidation activity of molecular hydrogen via protoheme catalysis in vivo: an insight from ab initio calculationsSong-Ae Kim, Yu-Chol Jong, Myong-Su Kang, et al.Journal of Molecular Modeling|May 10, 2022
Cephalexin degradation initiated by OH radicals: theoretical prediction of the mechanisms and the toxicity of byproductsR Masmoudi, S Khettaf, A Soltani, et al.Journal of Molecular Modeling|July 5, 2022
Estimating structure, stability, and electronic properties on halogenated derivatives of 2-germabicyclo[1.1.1.]pentane-2-ylidenes at density functional theoryNastaran Abedini, Mohamad Z KassaeeJournal of Molecular Modeling|January 26, 2023
Fragmentation route of doubly ionized benzene, aniline, and nitroanilines monomers using a novel protocol from density functional theory and QTAIMCarlos X Oliveira, Fabio L P Costa, Gunar V S MotaJournal of Molecular Modeling|December 1, 2022
Evaluation of darrow red-organosilane composite as a photosensitizer for application in dye-sensitized zinc oxide photocatalysts: DFT and TD-DFT studiesTatsuya Takeshita, Dai KinoshitaJournal of Molecular Modeling|August 24, 2023
Reactive molecular dynamics simulations on the decomposition process of 1,3,5-trinitro-1,3,5-triazine crystal under high temperatures and pressureZi-Jian Sun, Hui Li, Weihua ZhuJournal of Molecular Modeling|September 5, 2023
Hydrogen production and storage through adsorption and dissociation of H2O on pristine and functionalized SWCNT: a DFT approachAqsa Aleem, Fouzia PerveenJournal of Molecular Modeling|June 3, 2023
Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXsJian-Sen Mao, Bao-Guo Wang, Ya-Fang Chen, et al.Pageof 696