Predictive approach for the design of improved HDT catalysts: γ-Alumina supported (Ni, Co) promoted Mo1−W S2 active phases

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 80.7K citations

Optical Materials, Engineering, Acoustic Metamaterial +18

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

Georg Kresse, J. Furthmüller · Computational Materials Science · 1996 · 72.1K citations

Semiconductors, Engineering, Physics +9

Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.6K citations

Correlation Energy, Engineering, Many-body Quantum Physic +19

A geometrical model of the active phase of hydrotreating catalysts

S. Kasztelan, H. Toulhoat, J. Grimblot et al. · Applied Catalysis · 1984 · 421 citations

Chemical Engineering, Engineering, Phase Equilibrium +12

DFT Calculations of Unpromoted and Promoted MoS2-Based Hydrodesulfurization Catalysts

Line S. Byskov, Jens K. Nørskov, Bjerne S. Clausen et al. · Journal of Catalysis · 1999 · 418 citations

Chemical Engineering, Engineering, Heterogeneous Catalysis +6