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Journal of Molecular Graphics & Modelling|November 13, 2023
An exact and vigorous kinetic Monte Carlo simulation to determine the properties of bimodal HDPE synthesized with a dual-site metallocene catalystRamin Bairami Habashi, Mohammad Najafi, Reza ZarghamiJournal of Molecular Graphics & Modelling|July 19, 2024
Insights into the mechanism, selectivity, and substituent effects in the Diels-Alder reaction of azatrienes with electron-rich dienophiles: An MEDT studyAmine Rafik, Abdeljabbar Jaddi, Mohammed Salah, et al.Journal of Molecular Graphics & Modelling|August 22, 2024
Boosting the performance of molecular property prediction via graph-text alignment and multi-granularity representation enhancementZhuoran Zhao, Qing Zhou, Chengkai Wu, et al.Journal of Molecular Graphics & Modelling|June 9, 2024
Computational evaluation of novel XCuH3 (X = Li, Na and K) perovskite-type hydrides for hydrogen storage applications using LDA and GGA approachMuhammad Mubashir, Mubashar Ali, Zunaira Bibi, et al.Journal of Molecular Graphics & Modelling|May 15, 2024
In silico modelling of ciprofloxacin specific aptamer for the development of high-performance biosensorMisgana Mengistu Asmare, Chandran Krishnaraj, Sivaprakasam Radhakrishnan, et al.Journal of Molecular Graphics & Modelling|August 20, 2023
Effect of Mn, N co-doped LiFePO4 on electrochemical and mechanical properties: A DFT studyShucheng Wang, Fazhan WangJournal of Molecular Graphics & Modelling|August 25, 2023
Separation of the Chlorofluorocarbon (CFC) CCl2F2 from N2 in NaY Zeolite, in MIL-127(Fe) and in the two Carbon Nanotubes CNT (9,9) and CNT (11,11)Tatiya Chokbunpiam, Siegfried Fritzsche, Tanawut Ploymeerusmee, et al.Journal of Molecular Graphics & Modelling|August 23, 2023
Fragments quantum descriptors in classification of bio-accumulative compoundsBartłomiej Fliszkiewicz, Marcin SajdakJournal of Molecular Graphics & Modelling|August 19, 2023
Synthesis of tetrazoles through a domino reaction: A molecular electron density theory study of energetics, selectivities, and molecular mechanistic aspectsSaeedreza Emamian, Mousa SoleymaniJournal of Molecular Graphics & Modelling|August 17, 2023
Ensemble-based virtual screening of African natural products to target human thymidylate synthaseDenis Mteremko, Jaffu Chilongola, Andrew S Paluch, et al.Pageof 408