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Journal of Molecular Modeling|September 9, 2023
Probing interaction of atherogenic lysophosphatidylcholine with functionalized graphene nanosheets: theoretical modelling and experimental validationAbhishek R Panigrahi, Pooja Yadav, Samir K Beura, et al.Journal of Molecular Modeling|September 19, 2023
The inhibitory mechanism of echinacoside against Staphylococcus aureus Ser/Thr phosphatase Stp1 by virtual screening and molecular modelingPeng Xie, Yue Gao, Chenqi Wu, et al.Journal of Molecular Modeling|June 29, 2023
First-principle calculations to investigate structural, electronic, mechanical, optical, and thermodynamic features of promising (La, In)-doped AlSb for optoelectronic applicationsMuhammad Moin, Abdul Waheed Anwar, M Ashfaq Ahmad, et al.Journal of Molecular Modeling|February 24, 2026
Molecular dynamics simulation of mechanical behaviors in nanocrystalline tungstenJinlong Xiao, Man Wang, Yangsi Liu, et al.Journal of Molecular Modeling|February 24, 2026
Electronic reactivity mapping of triphenylmethane dyes: An integrated DFT and Fukui function study of their oxidative behaviourMohammed Guerti, Wafaa Cheikh, Mohammed Arab Ait Tayeb, et al.Journal of Molecular Modeling|February 24, 2026
Design of functionalized C-N-linked fused oxadiazole-azoles and tetrazole backbones as high-energy-density materialsAnil Yadav, Rajendra Shivaji Patil, Tattikota Venkata Jagadeeswar RaoJournal of Molecular Modeling|March 3, 2026
Synthetic accessibility score as a filter for virtual chemical structures in polymer materials designSergey V Trepalin, Pavel V Komarov, Andrey A Knizhnik, et al.Journal of Molecular Modeling|March 17, 2026
Would the tandem sequential cycloaddition reactions of functionalized acetylene, cyclopentadienyl derivatives, and phenyl azide for the formation of norbornene 1,2,3-triazolines proceed via the [4 + 2]/[3 + 2] or [3 + 2]/[4 + 2] reaction sequences? a DFT mechanistic studyIsaac Ampersand-Kwadwo Akwetey, Joshua Atta-Kumi, Richmond Arhin, et al.Journal of Molecular Modeling|March 17, 2026
Theoretical analysis on structure-property relationships of triazole-oxadiazole nitro derivatives for energetic applicationsAlan M Johnson, Vellayan KannanJournal of Molecular Modeling|March 17, 2026
Conformational analysis of different tautomers of some antibioticsR Daheriya, N R JenaPageof 696