Concepedia

Active learning and neural network potentials accelerate molecular screening of ether-based solvate ionic liquids

Wujie Wang, Tzuhsiung Yang, William H. Harris, Rafael Gómez‐Bombarelli

Chemical Communications · 2020 · 60 citations · 26 references

DOIFull text

Open access

Concepts

Abstract

SILs with higher binding affinity and electrochemical stability than the reference compounds are identified. Lastly, their properties are related to the geometry of the coordination sphere.

References

26

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Structural variation in copper(<scp>i</scp>) complexes with pyridylmethylamide ligands: structural analysis with a new four-coordinate geometry index, τ<sub>4</sub>

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Albert P. Bartók, Risi Kondor, Gábor Cśanyi · Physical Review B · 2013 · 2.6K citations · Full text

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Kristof T. Schütt, Huziel E. Sauceda, Pieter-Jan Kindermans et al. · The Journal of Chemical Physics · 2018 · 2.2K citations · Full text

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