In organic light‐emitting diodes (OLEDs), horizontal orientation of the emissive transition
dipole moment (TDM) can improve light outcoupling efficiency by up to 50% relative to …

Endergonic photocatalysis is the use of light to perform catalytic reactions that are
thermodynamically unfavourable. While photocatalysis has become a powerful tool in …

Electrochemical reduction of CO2 is a promising route for sustainable production of fuels. A
grand challenge is developing low-cost and efficient electrocatalysts that can enable rapid …

Distinct from predominately known fluorescence quenching (turn-off) detection, turn-on
response to hazardous substances by luminescent metal–organic frameworks (LMOFs) …

Medium basis sets based upon contractions of Gaussian primitives are developed for the
third‐row elements Ga through Kr. The basis functions generalize the 6‐31G and 6‐31G …

Halogen bonding refers to the non-covalent interactions of halogen atoms X in some
molecules, RX, with negative sites on others. It can be explained by the presence of a region …

Gaussian‐2 (G2) theory has been extended to molecules containing the third‐row
nontransition elements Ga–Kr. Basis sets compatible with those used in G2 theory for …

Here we report a ternary catalyst system for the intramolecular hydroamidation of
unactivated olefins using simple N-aryl amide derivatives. Amide activation in these …

A family of segmented contracted basis sets is proposed, denoted pcSseg-n, which are
optimized for calculating nuclear magnetic shielding constants. For the elements H–Ar …

The accurate prediction of physicochemical properties of condensed systems is a
longstanding goal of theoretical (quantum) chemistry. Ionic liquids comprising entirely of …