Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called
polaritons, are formed due to quantum light–matter interactions. With the experimental …

Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

Kohn–Sham density functionals are widely used; however, no currently available exchange–
correlation functional can predict all chemical properties with chemical accuracy. Here we …

In this tutorial review, we show how Time-Dependent Density Functional Theory (TD-DFT)
has become a popular tool for computing the signatures of electronically excited states, and …

Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …

Prompted by the recent rapid growth of interest in circularly polarized luminescence (CPL) of
organic molecules, we have collected all the reliable CPL, as well as the corresponding …

Higher efficiency in the end‐use of energy requires substantial progress in lighting concepts.
All the technologies under development are based on solid‐state electroluminescent …

In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …