Aberrant liquid-to-solid phase transitions of biomolecular condensates have been linked to
various neurodegenerative diseases. However, the underlying molecular interactions that …

The functionality of many materials is critically dependent on the integration of dissimilar
components and on the interfaces that arise between them. The description of such …

Electron transfer from a metal surface to a molecule is very important at the gas–surface
interface, which can lead to electron-mediated energy transfer during molecular scattering …

We derive and implement the necessary equations for solving a dynamically weighted, state-
averaged constrained CASSCF (2, 2) wave function describing a molecule on a metal …

Immobilized molecular electrocatalysts can exhibit altered proton-coupled electron transfer
(PCET) chemistry compared to their nonimmobilized counterparts. Recent experiments …

Constrained density functional theory (CDFT) is a powerful tool for the prediction of electron
transfer parameters in condensed phase simulations at a reasonable computational cost. In …

We test a set of multiconfigurational wavefunction approaches for calculating the ground
state electron population for a two-site Anderson model representing a molecule on a metal …

In order to study electron-transfer mediated chemical processes on a metal surface, one
requires not one but two potential energy surfaces (one ground state and one excited state) …

We address a long-standing ambiguity in the DFT-based projection-operator diabatization
method for charge transfer couplings in donor–acceptor systems. It has long been known …

To understand and control the behavior of electrochemical systems, including batteries and
electrocatalysts, we seek molecular-level details of the charge transfer mechanisms at …