Density functional study of CO and NO adsorption on Ni-doped MgO(100)

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)

(2008) Rosendo Valero et al.   JOURNAL OF CHEMICAL PHYSICS

A molecular view of heterogeneous catalysis

(2008) Claus Hviid Christensen et al.   JOURNAL OF CHEMICAL PHYSICS

Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound

(2008) Yan Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules

(2008) Rosendo Valero et al.   JOURNAL OF CHEMICAL PHYSICS

Revised Basis Sets for the LANL Effective Core Potentials

(2008) Lindsay E. Roy et al.   Journal of Chemical Theory and Computation

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS