Proton transfer and hydrogen tunneling play key roles in many processes of chemical and
biological importance. The generalized nuclear-electronic orbital multistate density …

The enzyme ribonucleotide reductase plays a critical role in DNA synthesis and repair. Its
mechanism requires long-range radical transfer through a series of proton-coupled electron …

Abstract Post‐Kohn‐Sham methods are used to evaluate the ground‐state correlation
energy and the orbital self‐energy of systems consisting of multiple flavors of different …

We present in this contribution the first application of local correlation in the context of
multicomponent methods. Multicomponent approaches allow for the targeted simulation of …

The use of multicomponent methods has become increasingly popular over the last years.
Under this framework, nuclei (commonly protons) are treated quantum mechanically on the …

Various Cu‐based materials in diverse forms have been investigated as efficient catalysts
for electrochemical reduction of CO2; however, they suffer from issues such as higher over …

Path Integral Molecular Dynamics (PIMD) is a well established simulation technique to
compute exact equilibrium properties for a quantum system using classical trajectories in an …

In this contribution we present a new density-fitted multicomponent density functional theory
implementation and assess its use for the calculation of anharmonic zero-point energies …