Concepedia

Probing the structural and electronic properties of neutral and anionic strontium-doped magnesium clusters

Qing Yang Li, Song Guo Xi, Yan Fei Hu, Yu Quan Yuan, Yaru Zhao, Meng Chun Li, Jun Yuan, Yu Jie Yang

Computational Materials Science · 2021 · 29 citations · 47 references

DOI

Concepts

References

47

Multiwfn: A multifunctional wavefunction analyzer

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

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Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

R. Krishnan, J. Stephen Binkley, Rolf Seeger et al. · The Journal of Chemical Physics · 1980 · 17.5K citations

, , +11

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18

A. D. McLean, G. S. Chandler · The Journal of Chemical Physics · 1980 · 9.7K citations

, , +13

CALYPSO: A method for crystal structure prediction

Yanchao Wang, Jian Lv, Li Zhu et al. · Computer Physics Communications · 2012 · 2.8K citations · Full text

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Crystal structure prediction via particle-swarm optimization

Yanchao Wang, Jian Lv, Li Zhu et al. · Physical Review B · 2010 · 2.7K citations · Full text

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