Ab Initio molecular dynamics of the dissolution of oilfield pyrite scale using borax

From ultrasoft pseudopotentials to the projector augmented-wave method

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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<i>Ab initio</i>molecular dynamics for liquid metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations

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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier et al. · APL Materials · 2013 · 12.7K citations · Full text

Natural Sciences, Materials Engineering, Materials Science +17

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

The Journal of Chemical Physics · 2014 · 2.9K citations · Full text

Natural Sciences, Chemistry, Materials Science +16