Concepedia

Unveiling the structure of aqueous magnesium nitrate solutions by combining X-ray diffraction and theoretical calculations

Yunxia Wang, Guangguo Wang, Daniel T. Bowron, Fayan Zhu, Alex C. Hannon, Yongquan Zhou, Xing Liu, Guosheng Shi

Physical Chemistry Chemical Physics · 2022 · 14 citations · 57 references

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Concepts

Abstract

With the increase of concentration, the free hydrated ions in magnesium nitrate solution change into contact ion pairs and ion cluster structures.

References

57

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

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Comparison of simple potential functions for simulating liquid water

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

Florian Weigend, Reinhart Ahlrichs · Physical Chemistry Chemical Physics · 2005 · 29.9K citations

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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

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GROMACS: Fast, flexible, and free

David van der Spoel, Erik Lindahl, Berk Hess et al. · Journal of Computational Chemistry · 2005 · 19.1K citations

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