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Journal of Molecular Modeling|June 2, 2023
Studies on charge transfer of enalapril maleate: from solid-state to molecular dynamicsAna Carolina M Lourenço, Lauriane G Santin, James O Fajemiroye, et al.Journal of Molecular Modeling|June 14, 2023
In silico identification of novel stilbenes analogs for potential multi-targeted drugs against Alzheimer's diseaseSundas Firdoos, Rongji Dai, Rana Adnan Tahir, et al.Journal of Molecular Modeling|September 25, 2023
Borophene as an carrier for mercaptopurine drug: electronic study via density-functional theory computationsWei Li, Tinghu ZhaoJournal of Molecular Modeling|October 17, 2023
Comparative investigations of structural, electronic, optical, and thermoelectric properties of pure and 2 at. % Al-doped ZnONozha El Ahlem Doghmane, Sabah Chettibi, Malika Doghmane, et al.Journal of Molecular Modeling|October 15, 2023
Mechanism of rectification and negative differential resistance in single-molecule junctions with asymmetric anchoring groups: a DFT studyRupendeep Kaur, Sukhdeep Kaur, Deep Kamal Kaur Randhawa, et al.Journal of Molecular Modeling|September 30, 2023
Effect of pores on microscopic wear properties and deformation behavior of Ni-Cr alloy coatingWeihua Chen, Yanjie Liu, Dingfeng Qu, et al.Journal of Molecular Modeling|September 14, 2023
Surface coverage and adsorption properties of 1-vinyl-1,2,4-triazole on Au(111) surface: a molecular dynamics studyAshot V Meltonyan, Armen H Poghosyan, Serzhik H SargsyanJournal of Molecular Modeling|September 17, 2023
Intramolecular hydrogen bonds interactions in the isomers of the bilirubin molecule: DFT and QTAIM analysisÁllefe Barbosa Cruz, Lívia Gabriela de Brito, Paulo Vitor Brandão Leal, et al.Journal of Molecular Modeling|September 29, 2023
Examining O adsorption on pristine and defective popgraphene sheets: A DFT studyDavid A F Martins, Kleuton A Lima, Fábio F Monteiro, et al.Journal of Molecular Modeling|September 13, 2023
Better performance of Hartree-Fock over DFT: a quantum mechanical investigation on pyridinium benzimidazolate types of zwitterions in the light of localization/delocalization issuesSanyasi SithaPageof 696