Enhanced photocatalytic activity and stability of interstitial Ga-doped CdS: Combination of experiment and calculation

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Akira Fujishima, Kenichi Honda · Nature · 1972 · 33.7K citations

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Self-interaction correction to density-functional approximations for many-electron systems

John P. Perdew, Alex Zunger · Physical review. B, Condensed matter · 1981 · 20.8K citations · Full text

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David M. Ceperley, B. J. Alder · Physical Review Letters · 1980 · 14.2K citations

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<i>Ab initio</i>molecular dynamics for open-shell transition metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 8.2K citations

Natural Sciences, Chemistry, Physics +14

Density Functional Theory of Electronic Structure

W. Kohn, Axel D. Becke, Robert G. Parr · The Journal of Physical Chemistry · 1996 · 3.4K citations

Natural Sciences, Chemistry, Physics +17