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Journal of Molecular Modeling|February 28, 2021
Molecular design of energetic tetrazine-triazole derivativesYi Li, Yanyue Li, Shaohua Jin, et al.Journal of Molecular Modeling|February 28, 2021
The redox potential of flavin derivatives as a mediator in biosensorsA H Pakiari, M Salarhaji, T Abdollahi, et al.Journal of Molecular Modeling|November 3, 2021
Principle component analysis for nonlinear optical properties of thiophene-based metal complexesAnu, Anurag Srivastava, Mohd Shahid KhanJournal of Molecular Modeling|July 27, 2019
Atomic shells according to ionization energiesDariush H ZadehJournal of Molecular Modeling|July 19, 2019
Reactivity of lignin subunits: the influence of dehydrogenation and formation of dimeric structuresRosangela A Maia, Gustavo Ventorim, Augusto Batagin-NetoJournal of Molecular Modeling|July 19, 2019
Nucleophilic substitution vs elimination reaction of bisulfide ions with substituted methanes: exploration of chiral selectivity by stereodirectional first-principles dynamics and transition state theoryMarcos Vinícius C S Rezende, Nayara D Coutinho, Federico Palazzetti, et al.Journal of Molecular Modeling|July 24, 2019
Penetration enhancement of menthol on quercetin through skin: insights from atomistic simulationChangjiang Huang, Huangjie Wang, Lida Tang, et al.Journal of Molecular Modeling|July 26, 2019
Molecular mechanisms of the protein-protein interaction-regulated binding specificity of basic-region leucine zipper transcription factorsQing Li, Le Xiong, Jun Gao, et al.Journal of Molecular Modeling|August 2, 2019
The reaction pathway analysis of phosphoric acid with the active radicals: a new insight of the fire-extinguishing mechanism of ABC dry powderHangchen Li, Min Hua, Xuhai Pan, et al.Journal of Molecular Modeling|July 18, 2019
Theoretical study on the mechanism of N- and α-carbon oxidation of lapatinib catalyzed by cytochrome P450 monooxygenaseHong Huang, Xue Bai, Lijun YangPageof 696