Concepedia

Exploring the potential of beta-cyclodextrin-based MIL-101(Cr) for pharmaceutical removal from wastewater: A combined density functional theory and molecular simulations study

Iman Salahshoori, Majid Namayandeh Jorabchi, Seyedeh Masoomeh Sadat Mirnezami, Mahdi Golriz, Mariam Darestani, Jalal Barzin, Hossein Ali Khonakdar

Environmental Research · 2024 · 16 citations · 47 references

DOI

References

47

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 64.1K citations

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Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 39.7K citations

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Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

Marcus D. Hanwell, Donald Curtis, David Lonie et al. · Journal of Cheminformatics · 2012 · 9.9K citations · Full text

Describing Chemical Reactivity with Frontier Molecular Orbitalets

Jincheng Yu, Neil Qiang Su, Weitao Yang · JACS Au · 2022 · 214 citations · Full text

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A comparative study of rigid and flexible MOFs for the adsorption of pharmaceuticals: Kinetics, isotherms and mechanisms

Yanxin Gao, Kai Liu, Ruoxi Kang et al. · Journal of Hazardous Materials · 2018 · 181 citations

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