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Journal of Molecular Modeling|March 25, 2023
Structural requirement of RARγ agonism through computational aspectsHaihan Liu, Baichun Hu, Jiasi Luan, et al.Journal of Molecular Modeling|February 17, 2026
Molecular dynamics of electric field enhanced water permeation through N-doped grapheneNour El Haq El Macouti, Mohamed El Bouanounou, Abdelmajid Assila, et al.Journal of Molecular Modeling|February 10, 2026
Electronic and magnetic properties of 3 d transition-metal adsorbed monolayer MoSi2P4Xu Xu, Yuanmin Wang, Wenjuan YaoJournal of Molecular Modeling|February 26, 2025
Computational studies on the clusters of HONO•(H2O)n(n = 1-7): structures and enthalpy of formationJiadong Bai, Jia CaoJournal of Molecular Modeling|February 27, 2025
Oleophobic nanopore in graphene membrane enhances CO2 capture and separation after spontaneous hydrocarbon adsorptionZonglin Gu, Wenjing Gao, Jia Chen, et al.Journal of Molecular Modeling|February 27, 2025
In-depth theoretical study on the impact of transition metals incorporation into the cavities of porphyrins considered conjugated bridges in NLO-active push-pull molecules: analysis by DFT, NBO, and TD-DFTAssia Laib, Abdelkader M Elhorri, Madani Hedidi, et al.Journal of Molecular Modeling|February 28, 2025
Methyl formate synthesis via S Acyl esterification on interstellar ice mantlesGiulia M Bovolenta, Stefan Vogt-GeisseJournal of Molecular Modeling|February 25, 2025
Dioscorea bulbifera seed peel chars as electrocatalysts for hydrogen evolution reactions-experimental and theoretical investigationsEdith C Unoka, J U Iyasele, I E Uwidia, et al.Journal of Molecular Modeling|February 19, 2025
Computed libraries of avobenzone derivatives with sulfur groups as enhanced UVA filtersDeepak Kumar Sahoo, Smriti Moi, Konkallu Hanumae GowdJournal of Molecular Modeling|February 17, 2025
The low-temperature dissolution characteristics of water in coal-based hydrocarbon fuels and its molecular dynamics simulationZengzhi He, Chongpeng Du, Jun Yu, et al.Pageof 696