Theory of chemisorption and reactions on metal surfaces

Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

M. C. Payne, M. P. Teter, D. C. Allan et al. · Reviews of Modern Physics · 1992 · 9.6K citations

Natural Sciences, Chemistry, Physics +16

An Extended Hückel Theory. I. Hydrocarbons

Roald Hoffmann · The Journal of Chemical Physics · 1963 · 4.6K citations

Natural Sciences, Chemistry, Computational Chemistry +16

Why gold is the noblest of all the metals

Bjørk Hammer · Nature · 1995 · 3.8K citations

Natural Sciences, Chemistry, Materials Science +6

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)

Jörg Neugebauer, Matthias Scheffler · Physical review. B, Condensed matter · 1992 · 2.8K citations · Full text

Natural Sciences, Materials Science, Physics +17

Electronic factors determining the reactivity of metal surfaces

Bjørk Hammer, Jens K. Nørskov · Surface Science · 1995 · 2.8K citations

Natural Sciences, Chemistry, Materials Science +14