New group V graphyne: two-dimensional direct semiconductors with remarkable carrier mobilities, thermoelectric performance, and thermal stability

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

A unified formulation of the constant temperature molecular dynamics methods

Shūichi Nosé · The Journal of Chemical Physics · 1984 · 18.9K citations · Full text

Natural Sciences, Chemistry, Physics +15

A metal-free polymeric photocatalyst for hydrogen production from water under visible light

Xinchen Wang, Kazuhiko Maeda, Arne Thomas et al. · Nature Materials · 2008 · 12.4K citations

Natural Sciences, Chemical Engineering, Materials Science +16

The Elastic Behaviour of a Crystalline Aggregate

R. Hill · Proceedings of the Physical Society Section A · 1952 · 11.2K citations

Natural Sciences, Materials Engineering, Materials Science +17