We discuss some of the challenges facing density functional theory (DFT) and recent
progress in DFT for both ground and excited electronic states. We discuss key aspects of the …

Bioluminescence is a phenomenon that has fascinated mankind for centuries. Today the
phenomenon and its sibling, chemiluminescence, have impacted society with a number of …

Conspectus The electronic energy of a system provides the Born–Oppenheimer potential
energy for internuclear motion and thus determines molecular structure and spectra, bond …

We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

We present a new theoretical framework, called Multiconfiguration Pair-Density Functional
Theory (MC-PDFT), which combines multiconfigurational wave functions with a …

A category of parallel π‐stacking interaction, termed pancake bonding, is surveyed. The
main characteristics are: the interaction occurs among radicals with highly delocalized π …

We first attempt to determine a local exchange functional Ex [p] which accurately reproduces
the Hartree-Fock (HF) energies of the 18 first and second row atoms. Ex [p is determined …

Numerous reports claim that quantum advantage, which should emerge as a direct
consequence of the advent of quantum computers, will herald a new era of chemical …

This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …

We evaluate the performance of a new local exchange functional OPTX [NC Handy and AJ
Cohen, Mol. Phys. 99 (2001) 403] in predicting thermochemistry and molecular structures …