Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …

In the last few years, organic corrosion inhibitors have been used as a green alternative to
toxic inorganic compounds to prevent corrosion in materials. Nonetheless, the fundamental …

Electrode–water interfaces under voltage bias demonstrate anomalous electrostatic and
structural properties that are influential in their catalytic and technological applications …

Electrocatalysis plays a key role in sustainable energy conversion and storage. It is critical to
model the grand canonical treatment of electrons, which accounts for the electrochemical …

We studied the effect of self-interaction error (SIE) on the static dipole polarizabilities of
water clusters modeled with three increasingly sophisticated, non-empirical density …

Accurately simulating the properties of bulk water, despite the apparent simplicity of the
molecule, is still a challenge. In order to fully understand and reproduce its complex phase …

We have studied polarized Au (100) and Au (111) electrodes immersed in electrolyte
solution by implementing finite‐field methods in density functional theory‐based molecular …

Density functional theory (DFT) combined with non-equilibrium Green's functions (NEGF) is
a powerful approach to model quantum transport under external bias potentials at …

The interfaces between metal electrodes and liquid electrolytes are prototypical in
electrochemistry. That is why it is crucial to have a molecular and dynamical understating of …

Water molecules can mediate charge transfer in biological and chemical reactions by
forming electronic coupling pathways. Understanding the mechanism requires a molecular …