First principle calculations of electronic, band structural, and optical properties of BixSr1-xTiO3 perovskite

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

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides

R. D. Shannon · Acta Crystallographica Section A · 1976 · 64.8K citations

Natural Sciences, Chemistry, Materials Science +17

First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text

Natural Sciences, Chemistry, Physics +17

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

Bjørk Hammer, L. B. Hansen, Jens K. Nørskov · Physical review. B, Condensed matter · 1999 · 8.2K citations · Full text

Natural Sciences, Chemistry, Physics +17

Photocatalytic Activity Enhanced by Plasmonic Resonant Energy Transfer from Metal to Semiconductor

Scott K. Cushing, Jiangtian Li, Fanke Meng et al. · Journal of the American Chemical Society · 2012 · 1.2K citations

Natural Sciences, Chemistry, Materials Science +17