A cluster is an aggregate of bound atoms or molecules, intermediate in size between a
molecule and a bulk solid. Clusters of a variety of molecules are receiving increasing …

The activity for the oxygen reduction reaction (ORR), which is the reaction at the air
electrode of fuel cells, depends on the surface structure of the electrode markedly. This …

We use cryogenic ion trap vibrational spectroscopy to study the structure of the protonated
water pentamer, H+ (H2O) 5, and its fully deuterated isotopologue, D+ (D2O) 5, over nearly …

Protonated water cluster is one of the most important hydrogen-bond network systems.
Finding an appropriate DFT method to study the properties of protonated water clusters can …

The surface atomic structure and crystallinity have an important effect on the electrochemical
energy storage of electrode materials, in addition to the surface chemistry and textural …

Our previous study shows that the activity of the cathodic reaction (oxygen reduction
reaction: ORR) of fuel cells is increased markedly by the adsorption of alkyl amines on a well …

Traditionally, infrared band assignment for the protonated water clusters, such as H+ (H2O)
5, is based on their lowest energy isomer. Recent experiments extend the observation …

The dynamics of proton transfer (PT) through hydrogen bonds in a two-dimensional water
layer confined between two graphene sheets at room temperature are investigated through …

Using a genetic algorithm incorporated with density functional theory, we explore the ground
state structures of protonated water clusters H+(H 2 O) n with n= 10–17. Then we re-optimize …

We have investigated the hydration structure and dynamics of OH−(H2O) n clusters (n= 4, 8,
16 and 20) by means of quantum chemical and ab initio molecular dynamics calculations …