Investigation on the Formation Pathway of the MnS–Al2O3 Inclusions at Atomic Level in High-Speed Wheel Steel

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

Natural Sciences, Chemistry, Physics +16

First-principles simulation: ideas, illustrations and the CASTEP code

Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

Natural Sciences, Computer Science, Physics +11

Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study

Victor Milman, B. Winkler, J. A. White et al. · International Journal of Quantum Chemistry · 2000 · 1.8K citations

Natural Sciences, Chemistry, Materials Science +17

Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials

Kari Laasonen, Alfredo Pasquarello, Roberto Car et al. · Physical review. B, Condensed matter · 1993 · 1.4K citations · Full text

Natural Sciences, Chemistry, Physics +13

Structure of the Hydrated α-Al₂O₃(0001) Surface

Peter J. Eng, Thomas P. Trainor, Gordon E. Brown et al. · Science · 2000 · 563 citations · Full text

Natural Sciences, Chemistry, Materials Science +17