Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …

Photocatalytic water splitting is considered one of the most important and appealing
approaches for the production of green H2 to address the global energy demand. The …

Understanding how the local environment of a “single-atom” catalyst affects stability and
reactivity remains a challenge. We present an in-depth study of copper1, silver1, gold1 …

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

The interfaces of neat water and aqueous solutions play a prominent role in many
technological processes and in the environment. Examples of aqueous interfaces are …

Ion exchange membranes are widely used to selectively transport ions in various
electrochemical devices. Hydroxide exchange membranes (HEMs) are promising to couple …

In recent years, we have been witnessing a paradigm shift in computational materials
science. In fact, traditional methods, mostly developed in the second half of the XXth century …

Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …

Since the experimental characterization of the low-pressure region of water's phase diagram
in the early 1900s, scientists have been on a quest to understand the thermodynamic …

Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …