Comprehensive suppression of single-molecule conductance using destructive σ-interference

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

The SIESTA method for<i>ab initio</i>order-<i>N</i>materials simulation

José M. Soler, Emilio Artacho, Julian D. Gale et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text

Natural Sciences, Chemistry, Physics +17

Density-functional method for nonequilibrium electron transport

Mads Brandbyge, José-Luís Mozos, Pablo Ordejón et al. · Physical review. B, Condensed matter · 2002 · 5.8K citations · Full text

Natural Sciences, Materials Science, Physics +17

Generalized Formula for the Electric Tunnel Effect between Similar Electrodes Separated by a Thin Insulating Film

J.G. Simmons · Journal of Applied Physics · 1963 · 4.1K citations

Natural Sciences, Electrical Engineering, Materials Science +15

Measurement of Single-Molecule Resistance by Repeated Formation of Molecular Junctions

Bingqian Xu, Nongjian Tao · Science · 2003 · 2.3K citations

Natural Sciences, Chemistry, Materials Science +13