Deep understanding of the inherent luminescence mechanism is essential for the
development of aggregation‐induced emission (AIE) materials and applications. We first …

Chemical reactions can proceed either by passage of the reactants over the reaction barrier
or by tunneling through the barrier. During the past 40 years, it has become clear that …

Kinetic and Statistical Thermodynamical Package (KiSThelP) is a cross‐platform free open‐
source program developed to estimate molecular and reaction properties from electronic …

Criegee intermediates are produced in the ozonolysis of unsaturated hydrocarbons in the
troposphere, and understanding their fate is a prerequisite to modeling climate-controlling …

TAMkin is a program for the calculation and analysis of normal modes, thermochemical
properties and chemical reaction rates. At present, the output from the frequently applied …

Complex molecules often have many structures (conformations) of the reactants and the
transition states, and these structures may be connected by coupled-mode torsions and …

The interaction between HCl and H2O is of considerable theoretical and experimental
interest due to its important role in atmospheric chemistry and understanding the onset of the …

We present a new formulation of variational transition state theory (VTST) called multi-
structural VTST (MS-VTST) and the use of this to calculate the rate constant for the 1, 4 …

We present global potential energy surfaces for nine adiabatic electronic states of O 3,
namely, 1 1 A′, 2 1 A′, 1 1 A ″, 1 3 A′, 2 3 A′, 1 3 A ″, 1 5 A′, 2 5 A′, and 1 5 A …

Phosphorescent organic light-emitting diodes (PhOLEDs) are widely used in the display
industry. In PhOLEDs, cyclometalated Ir (III) complexes are the most widespread triplet …