Theoretical studies on the reaction mechanisms of AlOOH- and γ-Al2O3-catalysed methanol dehydration in the gas and liquid phases

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

John P. Perdew, Yue Wang · Physical review. B, Condensed matter · 1992 · 24.9K citations

Natural Sciences, Physics, Computational Physics +14

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

Refinement and Parametrization of COSMO-RS

Andreas Klamt, Volker Jonas, Thorsten Bürger et al. · The Journal of Physical Chemistry A · 1998 · 2K citations

Natural Sciences, Chemistry, Physics +17

Use of DFT to achieve a rational understanding of acid?basic properties of ?-alumina surfaces

Mathieu Digne · Journal of Catalysis · 2004 · 1K citations

Natural Sciences, Materials Engineering, Materials Science +16

Morphology and Surface Properties of Boehmite (γ-AlOOH): A Density Functional Theory Study

Pascal Raybaud, Mathieu Digne, Radu Iftimie et al. · Journal of Catalysis · 2001 · 232 citations

Natural Sciences, Materials Engineering, Materials Science +11