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

In multicomponent quantum chemistry, more than one type of particle is treated quantum
mechanically with either density functional theory or wave function based methods. In …

The nuclear–electronic orbital (NEO) framework provides a practical approach for directly
incorporating nuclear quantum effects and non-Born–Oppenheimer effects of specified …

Leveraging localized surface plasmon resonances of metal nanoparticles to trigger chemical
reactions is a promising approach for heterogeneous catalysis. First-principles modeling of …

Nuclear quantum effects such as zero point energy play a critical role in computational
chemistry and often are included as energetic corrections following geometry optimizations …

The quantum mechanical treatment of both electrons and nuclei is crucial in nonadiabatic
dynamical processes such as proton-coupled electron transfer. The nuclear− electronic …

The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical
processes involving light-matter interaction, such as solar energy conversion in chemical …

Proton transfer and hydrogen tunneling play pivotal roles in many chemical and biological
processes. The nuclear-electronic orbital multistate density functional theory (NEO-MSDFT) …

Molecular polaritons have become an emerging platform for remotely controlling molecular
properties through strong light–matter interactions. Herein, a semiclassical approach is …

The nuclear-electronic orbital (NEO) method treats all electrons and specified nuclei,
typically protons, quantum mechanically on the same level with molecular orbital …