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Journal of Molecular Graphics & Modelling|October 13, 2023
Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofenSadegh Kaviani, Mohammad Khajavian, Irina Piyanzina, et al.Journal of Molecular Graphics & Modelling|September 4, 2023
Ab-initio exploration of unique and substantial computational properties of double hydrides Cs2CaTlH6, Cs2SrTlH6, & Cs2BaTlH6, for the computational manufacturing of hydrogen fuel cell: A DFT studyMalik Shafqat Hayat, R M Arif KhalilJournal of Molecular Graphics & Modelling|September 2, 2023
Assessing the fast prediction of peptide conformers and the impact of non-natural modificationsRodrigo Ochoa, Thomas FoxJournal of Molecular Graphics & Modelling|April 5, 2026
Electronic structure and spin delocalization in Blatter radical derivatives: A computational studyYing Gao, Yong Wu, Bo Ren, et al.Journal of Molecular Graphics & Modelling|April 3, 2026
Ab-initio study of electronic structure, optical response, and thermoelectric performance of Be4TeO7 semiconductorZ Fadil, A Jabar, S Benyoussef, et al.Journal of Molecular Graphics & Modelling|April 3, 2026
Molecular encapsulation of hydroxychloroquine by cucurbit[n]urils: A combined molecular dynamics simulation and quantum chemical studyNadtanet Nunthaboot, Paweena Wongngam, Chananya Rajchakom, et al.Journal of Molecular Graphics & Modelling|April 1, 2026
Multi-representation machine learning approaches for screening aurora kinases A & B inhibitors and insights from structural alertsAsheesh Kumar, Hillul Chutia, Selvaraman NagamaniJournal of Molecular Graphics & Modelling|May 1, 2026
Structural repair of mechanical defects in the Mycobacterium tuberculosis outer membrane. A molecular dynamics studyAlexey V Rozhkov, Alexander V Vasyankin, Ekaterina A Shirokova, et al.Journal of Molecular Graphics & Modelling|April 25, 2026
Effect of coordination symmetry and metal-metal proximity on oxygen reduction reaction activity of Fe-Co dual-atom catalysts: A DFT investigationAnuj Kumar, Thamraa Alshahrani, Norah Alsaif, et al.Journal of Molecular Graphics & Modelling|June 9, 2026
Perovskite hydrides XBH3 (X = Mg, Ca; B = Ga, In) for hydrogen storage: A DFT investigation of structural, thermodynamic, elastic, and electronic characteristicsAhmad Ayyaz, Basma A El-Badry, M Zaman, et al.Pageof 408