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Journal of Molecular Modeling|April 28, 2026
Structural properties of monolayer and single- and multi-walled zigzag nanotubes of boron phosphide: a density-functional theory approachE Abdallah, T Larbi, A Majouri, et al.Journal of Molecular Modeling|April 28, 2026
Revealing the initial pyrolysis behavior of municipal solid waste by ReaxFF molecular dynamics simulationZhihan Lu, Runhua Ye, Yousheng Lin, et al.Journal of Molecular Modeling|April 30, 2026
Comparative study on structural and electronic response behaviors of three energetic materials containing tri-isomeric oxadiazole rings in electric fieldYang Zhu, Peng Zhang, YuQin Chu, et al.Journal of Molecular Modeling|April 6, 2026
A comprehensive first-principles analysis of the dynamical, structural, mechanical, electronic and thermodynamic properties of full-Heusler alloys X 2MgSi (X = Ru, Rh, Pd)Gökçen Dikici Yıldız, Yasin Göktürk Yıldız, Murat Çanlı, et al.Journal of Molecular Modeling|April 7, 2026
The thermal decomposition mechanism and kinetic study of TNBP based on molecular dynamicsZhengyue Liang, Linjing Tang, Ning Liu, et al.Journal of Molecular Modeling|March 30, 2026
Hydrogen-bonded complexes of glycyl-l-glutamate with nucleosides: a dft and qtaim studyMarina S Kurbatova, Vladimir P BarannikovJournal of Molecular Modeling|April 21, 2026
Engineered on-lattice kinetic Monte Carlo framework to address anisotropic charge transport in finite-size organic simulation cells: comparison with off-lattice counterpartGyubong KimJournal of Molecular Modeling|April 22, 2026
Simulation Study on the Adsorption Effect of Modified Black Phosphorus on Volatile Organic CompoundsYuxi Luo, Jiachen Xu, Zhang-E Peng, et al.Journal of Molecular Modeling|May 7, 2026
A quantum-chemical study of synthesis and stability of glycine on olivine surfaceAbu AsaduzzamanJournal of Molecular Modeling|May 7, 2026
The role of Fe(III) and water in the oxidation of chalcopyriteSelma Fabiana Bazan, Hélio Anderson Duarte, Guilherme Ferreira de LimaPageof 696