We propose and discuss an efficient scheme for the in silico sampling for parts of the
molecular chemical space by semiempirical tight-binding methods combined with a meta …

A detailed molecular orbital (MO) analysis of the structure and electronic properties of the
great variety of species in lithium–ammonia solutions is provided. In the odd‐electron …

This paper results from a round table discussion at the CCTC2018 Conference in Changsha
City, Hunan, China, in December 2018. It presents a report on the status, prospects, and …

The rates for up-conversion intersystem crossing (UISC) from the T1 state to the S1 state are
calculated for a series of organic emitters with an emphasis on thermally activated delayed …

The fundamental energy gap of a periodic solid distinguishes insulators from metals and
characterizes low-energy single-electron excitations. However, the gap in the band structure …

Multiple resonance (MR) thermally activated delayed fluorescence emitters have been
actively studied as pure blue dopants for organic light-emitting diodes (OLEDs) because of …

Enzymes host active sites inside protein macromolecules, which have diverse, often
incredibly complex, and atom-expensive structures. It is an outstanding question what the …

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …

Actinide-ligand bonds with high multiplicities remain poorly understood. Decades ago, an
effect known as 6p pushing from below (PFB) was proposed to enhance actinide covalency …

Coal or biomass chars are complex carbonaceous materials that are important energy
sources for electricity production. Reactive molecular dynamics simulations are a useful tool …