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 …

Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …

TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …

Quantum‐classical formulations of reactive flux correlation functions require the partial Weyl–
Wigner transform of the thermalized flux operator, whose numerical evaluation is unstable …

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 …

We review progress in neural network (NN)-based methods for the construction of
interatomic potentials from discrete samples (such as ab initio energies) for applications in …

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