A new all-round density functional based on spin states and S[sub N]2 barriers

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

E2 and SN2 Reactions of X−+ CH3CH2X (X = F, Cl); anab Initioand DFT Benchmark Study

(2008) A. Patrícia Bento et al.   Journal of Chemical Theory and Computation

Accurate Spin-State Energies for Iron Complexes

(2008) Marcel Swart   Journal of Chemical Theory and Computation

Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

(2008) Michael Bühl et al.   Journal of Chemical Theory and Computation

Importance of the Basis Set for the Spin-State Energetics of Iron Complexes

(2008) Mireia Güell et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

QUILD: QUantum-regions interconnected by local descriptions

(2007) Marcel Swart et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY