As the most important solvent, water has been at the center of interest since the advent of
computer simulations. While early molecular dynamics and Monte Carlo simulations had to …

Two-dimensional covalent organic frameworks (2D COFs) are novel materials with high
porosities and large surface areas that are highly sought after for separation technologies …

The production of many bulk chemicals relies on heterogeneous catalysis. The rational
design or improvement of the required catalysts critically depends on insights into the …

Ketonization is an effective means of eliminating carboxylic acids from bio-oil and increasing
the carbon chain. Oxygen vacancy defects in metal oxides affect the catalytic performance …

This study outlines procedures to make 2D supercells, of arbitrary crystals and orientations,
with a given size and are almost commensurate with rectanglar, square, or hexagonal …

Performing Infrared Reflection Absorption Spectroscopy (IRAS) experiments on bulk oxide
single crystals presents a challenge because the highest sensitivity to adsorbates on these …