Insights into the mechanisms of CO2 methanation on Ni(111) surfaces by density functional theory

Special points for Brillouin-zone integrations

Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 70.3K citations

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From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

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An all-electron numerical method for solving the local density functional for polyatomic molecules

B. Delley · The Journal of Chemical Physics · 1990 · 10.5K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +15

Energy-adjusted <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> pseudopotentials for the first row transition elements

Michael Dolg, Ulrich Wedig, Hermann Stoll · The Journal of Chemical Physics · 1987 · 3.5K citations

Natural Sciences, Chemistry, Computational Chemistry +16

New insights into the electrochemical reduction of carbon dioxide on metallic copper surfaces

Kendra P. Kuhl, Etosha R. Cave, David N. Abram et al. · Energy & Environmental Science · 2012 · 3.1K citations

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