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 …

The Born–Oppenheimer approximation underlies much of chemical simulation and provides
the framework defining the potential energy surfaces that are used for much of our pictorial …

Quantum-dot light-emitting diodes (QD-LEDs) promise a new generation of efficient, low-
cost, large-area and flexible electroluminescent devices. However, the inferior performance …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

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

Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

Exciton transport can be enhanced in the strong coupling regime where excitons hybridize
with confined light modes to form polaritons. Because polaritons have group velocity, their …

We review the Surface Hop** including ARbitrary Couplings (SHARC) approach for
excited‐state nonadiabatic dynamics simulations. As a generalization of the popular surface …

The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …