Syntheses, crystal structures, energy bands, and optical characterizations of Na5Ln(MoO4)4 (Ln=Gd, Er)

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

Single-crystal structure validation with the program<i>PLATON</i>

Anthony L. Spek · Journal of Applied Crystallography · 2003 · 13.9K citations · Full text

Natural Sciences, Chemistry, Crystal Structure +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

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Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

M. C. Payne, M. P. Teter, D. C. Allan et al. · Reviews of Modern Physics · 1992 · 9.6K citations

Natural Sciences, Chemistry, Physics +16

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