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Journal of Molecular Graphics & Modelling|April 17, 2023
Therapeutic potential of oxo-triarylmethyl (oxTAM) as a targeted drug delivery system for nitrosourea and fluorouracil anticancer drugs; A first principles insightMisbah Asif, Hasnain Sajid, Khurshid Ayub, et al.Journal of Molecular Graphics & Modelling|April 2, 2023
Benchmarking DFT functionals for photophysics of pyranoflavylium cationsJhonathan R Souza, Carles Curutchet, Yuri A Aoto, et al.Journal of Molecular Graphics & Modelling|April 2, 2023
A computational study of adsorption of H2S and SO2 on the activated carbon surfacesAkhtar HussainJournal of Molecular Graphics & Modelling|April 3, 2023
Analysis of protein-protein interface with incorporating low-frequency molecular interactions in molecular dynamics simulationDinesh Kumar Sriramulu, Sun-Gu LeeJournal of Molecular Graphics & Modelling|April 21, 2023
Understanding the insight into the mechanisms and dynamics of the OH-initiated oxidation of CHF2CF2OCHF2 and the subsequent reactions in the presence of NO and O2Wanping Chen, Meilian Zhao, Qiwen Zuo, et al.Journal of Molecular Graphics & Modelling|March 14, 2015
A dimension map for molecular aggregatesCuiying Jian, Tian Tang, Subir BhattacharjeeJournal of Molecular Graphics & Modelling|August 5, 2020
Heterogeneous nucleation of argon vapor on the nanostructure surface with molecular dynamics simulationQin Wang, Hui Xie, Jian Liu, et al.Journal of Molecular Graphics & Modelling|August 8, 2020
Structure-based virtual screening to identify novel carnitine acetyltransferase activatorsRosella Ombrato, Lara Console, Benedetta Righino, et al.Journal of Molecular Graphics & Modelling|April 14, 2021
Solvation of potassium cation in helium clusters: Density functional theory versus pairwise methodMaha Laajimi, Houcine Ghalla, Safa MtiriJournal of Molecular Graphics & Modelling|April 13, 2021
Separation of C1/C3 binary organic gas mixtures via flexible nanoporous carbon molecular sieves: DFT calculations and MD simulationsFeng Miao, Hao Jiang, Xin-Lu ChengPageof 408