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 …

Increasing anthropogenic activity has led to a significant surge in global energy
consumption. Presently, the majority of energy generation utilises fossil fuels, resulting in …

The idea of spatial confinement has gained widespread interest in myriad applications.
Especially, the confined short hydrogen-bond (SHB) network could afford an attractive …

Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …

Ionic liquids (ILs) offer a wide range of promising applications because of their much
enhanced properties. However, further development of such materials depends on the …

Formic acid (FA, HCO2H) receives considerable attention as a hydrogen storage material. In
this respect, hydrogenation of CO2 to FA and dehydrogenation of FA are crucial reaction …

▪ Abstract This article reviews the concepts and methods of transition path sampling. These
methods allow computational studies of rare events without requiring prior knowledge of …

At the core of many important energy conversion processes in chemistry and biology are
oxidation-reduction reactions in which both electrons and protons are transferred. An …

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

How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …