We present the theory of semilocal exchange‐correlation (XC) energy functionals which
depend on the Kohn–Sham kinetic energy density (KED), including the relevant class of …

Isolable singlet carbenes have universally adopted a σ2π0 electronic state, making them σ-
donors and π-acceptors. We present a rhodium-coordinated, cationic cyclic …

Terahertz spectroscopy has proven to be a powerful tool for the study of condensed phase
materials, opening research directions in a number of fields ranging from the pharmaceutical …

In recent years, the remarkable photoelectric properties exhibited by perovskite materials
have stimulated scientific inquiry, prompting investigations into novel perovskite variants and …

The Heyd-Scuseria-Ernzerhof (HSE) density functionals are popular for their ability to
improve upon the accuracy of standard semilocal functionals such as Perdew-Burke …

Realizing the potential for predictive density functional calculations of matter under extreme
conditions depends crucially upon having an exchange-correlation (XC) free-energy …

Ternary perovskites are believed to satisfy the requirements for resolving energy shortage
concerns and have the potential to be valuable materials for renewable energy production …

Among current challenges for the chemical industry is the shift of the raw material basis from
fossil feedstocks to renewable sources, which is also of relevance for the field of the …

Rh-catalyzed C–H insertion reactions to form β-lactones suffer from post-transition state
bifurcations, with the same transition states leading to ketones and ketenes via …

We derive and motivate a Laplacian-level, orbital-free meta-generalized-gradient
approximation (LL-MGGA) for the exchange-correlation energy, targeting accurate ground …