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Journal of Molecular Modeling|November 20, 2020
Amine-functionalized ionic liquids for CO2 captureXueying Zhu, Zijiao Chen, Hongqi AiJournal of Molecular Modeling|November 5, 2020
Halogen bonds and other noncovalent interactions in the crystal structures of trans-1,2-diiodo alkenes: an ab initio and QTAIM studyYongna Yuan, Matthew J L Mills, Fuyang Li, et al.Journal of Molecular Modeling|September 9, 2020
Computational study of the thermal decomposition of some oxypropenesPablo Ruiz, Jairo QuijanoJournal of Molecular Modeling|September 11, 2020
In silico studies on the interaction of phage displayed biorecognition element (TFQAFDLSPFPS) with the structural protein VP28 of white spot syndrome virusSnehal Jamalpure, Gauri Panditrao, Prabir Kumar Kulabhusan, et al.Journal of Molecular Modeling|November 10, 2020
Probing the structural, electronic, and adsorptive properties of Au16O2- clustersQian Zhan, Xi-Lin Tian, Hui-Fang Li, et al.Journal of Molecular Modeling|November 11, 2020
Molecular basis for drug repurposing to study the interface of the S protein in SARS-CoV-2 and human ACE2 through docking, characterization, and molecular dynamics for natural drug candidatesMeshari Alazmi, Olaa MotwalliJournal of Molecular Modeling|November 12, 2020
Molecular approach about the effect of water on the electrochemical behaviour of Ag+ ions in urea-choline chloride-water mixtureJoão R Bezerra-Neto, Lucas L Bezerra, Natalia G Sousa, et al.Journal of Molecular Modeling|September 5, 2020
DFT calculation of hydrothermal mechanism on preparation of MoS2He Huang, Na Liu, Xueying Wang, et al.Journal of Molecular Modeling|November 3, 2020
Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water moleculesVladimir S Bystrov, Jose Coutinho, Pavel S Zelenovskiy, et al.Journal of Molecular Modeling|February 10, 2020
Boron nitride nanotubes as containers for targeted drug delivery of doxorubicinMarjan A Nejad, Philipp Umstätter, Herbert M UrbassekPageof 699