Density functional theory study of the mechanism of CO methanation on Ni4/t-ZrO2 catalysts: Roles of surface oxygen vacancies and hydroxyl groups

From molecules to solids with the DMol3 approach

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

Natural Sciences, Chemistry, Physics +12

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

<i>Ab initio</i> energy-adjusted pseudopotentials for elements of groups 13–17

Andreas Bergner, Michael Dolg, W. Küchle et al. · Molecular Physics · 1993 · 2.8K citations

Natural Sciences, Chemistry, Physics +13

The synchronous-transit method for determining reaction pathways and locating molecular transition states

Thomas A. Halgren, William N. Lipscomb · Chemical Physics Letters · 1977 · 2K citations

Natural Sciences, Chemistry, Computational Chemistry +12