Vibrational spectroscopy is one of the most important experimental techniques for the
characterization of molecules and materials. Spectroscopic signatures retrieved in …

Vacancies engineering based on semiconductors is an effective method to enhance
photoelectrochemical activity. Herein, we used a facile one-step solvothermal method to …

In the exploration of the optimal material for achieving the photoelectrochemical dissociation
of water into hydrogen, hematite (α-Fe2O3) emerges as a highly promising candidate for …

Undoubtedly, enhancing our knowledge of the dielectric response, structural, translational-
librational and dynamics properties of water either in bulk environment or in its interfacial …

Pt nanoparticles (NPs) are currently being investigated for use in fuel cells; however, Pt NP
oxidation as a function of size, morphology, and temperature is not well understood or …

Global warming is pushing the world to seek to green energy sources and hydrogen is a
good candidate to substitute fossil fuels in the short term. In future, it is expected that …

A metadynamics method was used to calculate the free energy surfaces (FESs) of the
oxygen evolution reaction (OER). Metadynamics simulation suggests that the oxygen …

Owing to their high-speed, force-field (FF) calculations for inorganic solid-state materials
using the parametric potential have been widely employed as an effective tool for high …

Understanding the dynamic nature of the semiconductor-water interface is crucial for
developing efficient photoelectrochemical water splitting catalysts, as it governs reactivity …

Molecular dynamics (MD) simulation is a very effective method routinely used in drug
discovery. The primary benefit lies in its explicit handling of entropic effects and structural …