In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …

Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

Kohn–Sham density functionals are widely used; however, no currently available exchange–
correlation functional can predict all chemical properties with chemical accuracy. Here we …

Kohn–Sham density functional theory is widely used for applications of electronic structure
theory in chemistry, materials science, and condensed-matter physics, but the accuracy …

Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …

Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

The chemical bonds between a transition metal (M) and oxygen (O) are of major importance
in catalysis, mineralogy, biology, and astrophysics, and an adequate theoretical description …

We present a hybrid metageneralized-gradient-approximation functional, revM06, which is
based on adding Hartree–Fock exchange to the revM06-L functional form. Compared with …