A comparative study of structural changes in lithium nickel cobalt manganese oxide as a function of Ni content during delithiation process

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

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

Natural Sciences, Chemistry, Computational Chemistry +15

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

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

Alexander Stukowski · Modelling and Simulation in Materials Science and Engineering · 2009 · 16.1K citations

Natural Sciences, Chemistry, Visualization +17

A fast and robust algorithm for Bader decomposition of charge density

Graeme Henkelman, Andri Arnaldsson, Hannes Jónsson · Computational Materials Science · 2005 · 10.4K citations

Engineering, Computer Engineering, Electrical Engineering +6