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Journal of Molecular Graphics & Modelling|September 1, 2023
Adsorption of Tunable aryl alkyl ionic liquids (TILs) on the graphene and Defective graphene nanosheets: A DFT StudySoheila Shakouri, Behzad Khalili, Mohammad Nikpasand, et al.Journal of Molecular Graphics & Modelling|August 30, 2023
Theoretical insights and implications of pH-dependent drug delivery systems using silica and carbon nanotubeNashiour Rohman, Khalid Ahmed, Adam A Skelton, et al.Journal of Molecular Graphics & Modelling|August 16, 2023
Water purification modeling by functionalized hourglass-shape multilayer nano-channelZeinab Rahimi, Thorsten Koslowski, Amir LohrasebiJournal of Molecular Graphics & Modelling|January 9, 2024
Sensing potential of C6N8 for ammonia (NH3) and nitrogen triflouride (NF3): A DFT studyUzma Saleem, Rabia Jamil, Hafsah Nadeem, et al.Journal of Molecular Graphics & Modelling|January 26, 2024
TD-DFT analysis of excitation of the closed-form spironaphthopyran in methanol solution: The contribution of vibronic transitions and intermolecular hydrogen bondsVictor V KostjukovJournal of Molecular Graphics & Modelling|January 28, 2024
Computational insight into the effect of alkyl chain length in tetraalkylammonium-based deep eutectic solventsChandan Prasad Sahoo, Deepak Kumar Panda, B L BhargavaJournal of Molecular Graphics & Modelling|December 26, 2023
Effect of interface layer on the enhancement of thermal conductivity of SiC-Water nanofluids: Molecular dynamics simulationYandong Zhu, Hui Chen, Jingjie Zhang, et al.Journal of Molecular Graphics & Modelling|December 23, 2023
Structures and stability of K+ cation solvated in Arn clustersMarwa Slama, Maha Laajimi, Houcine Ghalla, et al.Journal of Molecular Graphics & Modelling|November 29, 2023
Three-state dynamics of zinc(II) complexes yielding significant antidiabetic targetsNousheen Parvaiz, Asma Abro, Syed Sikander AzamJournal of Molecular Graphics & Modelling|November 28, 2023
Tunability of electronic and thermoelectric properties of hexagonal boron nitride with carbon impurities under magnetic field: Tight binding investigationSomayeh Behzad, Raad ChegelPageof 408