Edge termination of MoS2 and CoMoS catalyst particles

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 61.8K citations · Full text

Quantum Dynamic, Dynamic Equilibrium, Engineering +16

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.6K citations

Engineering, First-principles Pseudopotentials, Functional Analysis +19

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 21.7K citations

Engineering, Computational Chemistry, Chemistry +16

Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

Bjørk Hammer, L. B. Hansen, Jens K. Nørskov · Physical review. B, Condensed matter · 1999 · 8K citations · Full text

Materials Science, Molecular Adsorption, Chemical Engineering +15

Characterization of the structures and active sites in sulfided Co$z.sbnd;Mo/Al2O3 and Ni$z.sbnd;Mo/Al2O3 catalysts by NO chemisorption

Journal of Catalysis · 1983 · 428 citations

Materials Science, Inorganic Chemistry, Chemical Engineering +10