CO 2 absorption using benign cost-effective absorbents is an essential unit operation not
only in the process industry for CO 2 separation and recovery from industrial off-gas streams …

Fragmentation and embedding schemes are of great importance when applying quantum-
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …

A solvated proton in water is often characterized as a charge or structural defect, and it is
important to track its evolution on-the-fly in certain dynamics simulations. Previously, we …

Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in
water from ab initio molecular dynamics (AIMD) has been a challenging task. The difficulty …

Nanochannel‐based ion transport is an important field of study in various disciplines,
including physics, chemistry, energy, materials science, biology, and earth science. The …

Despite its simple molecular formula, obtaining an accurate in silico description of water is
far from straightforward. Many of its very peculiar properties are quite elusive, and in …

Bacteriorhodopsin (BR) is a model protein for light-driven proton pumps, where the vectorial
active proton transport results in light-energy conversion. To clarify the microscopic …

Recently, molecular covalent docking has been extensively developed to design new
classes of inhibitors that form chemical bonds with their biological targets. This strategy for …

Proton and hydrogen-bonded networks sustain a broad range of structural and charge
transfer processes in supramolecular materials. The modelling of proton dynamics is …

An efficient calculation scheme for obtaining free energy surfaces (FESs) in chemical or
biological systems from multiple metadynamics (metaD) simulations was developed. In this …