Titanium-embedded graphene as high-capacity hydrogen-storage media

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

Numerical Analysis, Engineering, Machine Learning +19

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28K citations · Full text

Engineering, Material Simulation, Computational Chemistry +19

Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale

Anton Kokalj · Computational Materials Science · 2003 · 1.9K citations

Computer Graphics, Complex Matter, Engineering +13

First-principles study of metal adatom adsorption on graphene

Jeffrey B. Neaton, Marvin L. Cohen · Physical Review B · 2008 · 1.4K citations

Engineering, Chemistry, Graphene Nanomeshes +16

Embedding Transition-Metal Atoms in Graphene: Structure, Bonding, and Magnetism

Arkady V. Krasheninnikov, Pekka Lehtinen, Adam S. Foster et al. · Physical Review Letters · 2009 · 1.1K citations · Full text

Materials Science, Spintronics, Graphene Nanomeshes +14