Design and fabrication of cobaltx nickel(1-x) telluride microfibers on nickel foam for battery-type supercapacitor and oxygen evolution reaction study

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

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

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 74.7K citations

Natural Sciences, Chemistry, Materials Science +14

The ORCA program system

Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 13.1K citations

Natural Sciences, Chemistry, Physics +17

A grid-based Bader analysis algorithm without lattice bias

Wenjie Tang, Edward Sanville, Graeme Henkelman · Journal of Physics Condensed Matter · 2009 · 7.5K citations

Natural Sciences, Physics, Computational Chemistry +12

Why gold is the noblest of all the metals

Bjørk Hammer · Nature · 1995 · 3.8K citations

Natural Sciences, Chemistry, Materials Science +6