Concepedia

Complexation mechanism of crown ethers with rubidium and cesium ions using density functional theory

Ling Wang, Yanhang Xiong, Xiaowei Zhou, Liang Xu, Yongpan Tian, Zhuo Zhao

Computational and Theoretical Chemistry · 2023 · 21 citations · 37 references

DOI

Concepts

References

37

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

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Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

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Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar · The Journal of Physical Chemistry B · 2009 · 17.4K citations · Full text

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Revealing Noncovalent Interactions

Erin R. Johnson, Shahar Keinan, Paula Mori‐Sánchez et al. · Journal of the American Chemical Society · 2010 · 9.3K citations

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