Insights into the reaction pathway of thiophene hydrodesulfurization over corner site of MoS2 catalyst: A density functional theory study

From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.7K citations · Full text

Engineering, Theoretical Inorganic Chemistry, Dmol3 Approach +20

Pair-distribution function and its coupling-constant average for the spin-polarized electron gas

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Pair-distribution Function, Engineering, Many-body Quantum Physic +23

Semiempirical van der Waals correction to the density functional description of solids and molecular structures

Frank Ortmann, F. Bechstedt, W. G. Schmidt · Physical Review B · 2006 · 786 citations

Materials Science, Molecular Solid, Engineering +15

Atomic-scale insight into structure and morphology changes of MoS2 nanoclusters in hydrotreating catalysts

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Materials Science, Atomic-scale Insight, Chemical Engineering +12

Ab Initio Study of the H2–H2S/MoS2 Gas–Solid Interface: The Nature of the Catalytically Active Sites

Pascal Raybaud, J. Häfner, Georg Kresse et al. · Journal of Catalysis · 2000 · 392 citations

Materials Science, Transition Metal Chalcogenides, Catalytic Material +12