Many hydrogen-bonded liquids, molecular solids, and lowdimensional systems support
anomalous diffusion mechanisms of topological charge defects created by the addition or …

The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …

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 abnormal physicochemical characteristics of ethanol solvation in water are commonly
attributed to the phenomenon of hydrophobic hydration. To investigate the structural …

The simulation of liquids by ab initio molecular dynamics (AIMD) has been a subject of
intense activity over the last two decades. The significant increase in computational …

We investigated methanol adsorption and dissociation on bridge-bonded oxygen vacancies
of the TiO2 (110)-(1× 1) surface using in situ scanning tunneling microscopy. We provide the …

The nanoconfinement of proton carrier molecules may contribute to the lowing of their proton
dissociation energy. However, the free proton transportation does not occur as easily as in …

A Car–Parrinello molecular dynamics simulation has been performed on fully deuterated
liquid methanol. The results are compared with the latest available experimental and …

Rates and selectivities for liquid-phase reactions depend on the structure and acidity of
active sites within zeolite catalysts and the solvent environment surrounding the active sites …

Molecular dynamics simulation has been performed to study the structure of water–methanol
mixtures. Besides the evaluation of partial radial distribution functions describing the …