The effects of the ligand, central metal, and solvent on the O2 binding of non-precious metal catalyst model systems: An ab initio study

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

Natural Sciences, Chemistry, Physics +17

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

John P. Perdew · Physical review. B, Condensed matter · 1986 · 18.7K citations

Natural Sciences, Physics, Condensed Matter Physics +11

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode

Jens K. Nørskov, Jan Rossmeisl, Á. Logadóttir et al. · The Journal of Physical Chemistry B · 2004 · 12.7K citations

Natural Sciences, Chemistry, Materials Science +17

Chemistry with ADF

G. te Velde, F. Matthias Bickelhaupt, Evert Jan Baerends et al. · Journal of Computational Chemistry · 2001 · 10K citations

Natural Sciences, Chemistry, Physics +17

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

Andreas Klamt, Gerrit Schüürmann · Journal of the Chemical Society Perkin Transactions 2 · 1993 · 9.4K citations

Natural Sciences, Chemistry, Physics +17