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 …

Molecular dynamics (MD) simulations allow insights into complex processes, but accurate
MD simulations require costly quantum-mechanical calculations. For larger systems, efficient …

Simulation techniques based on accurate and efficient representations of potential energy
surfaces are urgently needed for the understanding of complex systems such as solid–liquid …

For 35 years, ab initio molecular dynamics (AIMD) has been the method of choice for
modeling complex atomistic phenomena from first principles. However, most AIMD …

Exploring a novel natural cryoprotectant and understanding its antifreeze mechanism allows
the rational design of future sustainable antifreeze analogues. In this study, various …

One atom or molecule binds to another through various types of bond, the strengths of which
range from several meV to several eV. Although some computational methods can provide …

Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …

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 …