Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …

Reticular materials rely on a unique building concept where inorganic and organic building
units are stitched together giving access to an almost limitless number of structured ordered …

New materials for electrochemical energy storage and conversion are the key to the
electrification and sustainable development of our modern societies. Molecular modelling …

Due to their favorable properties and high porosity, zeolitic imidazolate frameworks (ZIFs)
have recently received much limelight for key technologies such as energy storage …

Water scarcity is a particularly severe challenge in arid climates. Since a substantial amount
of water vapor is present in the atmosphere, adsorption-based atmospheric water harvesting …

Zeolitic imidazolate frameworks (ZIFs) are promising materials for industrial process
separations, but recent literature reports have highlighted their vulnerability to acid gases …

First-principles calculations based on density functional theory have been performed to
investigate the electronic structure, excited-state Jahn–Teller distortion, and …

The controlled generation of nitric oxide (NO) from endogenous sources, such as S-
nitrosoglutathione (GSNO), has significant implications for biomedical implants due to the …

Understanding the degradation of nanoporous materials under exposure to common acid
gas contaminants (eg, SO2, CO2, NO2, and H2S) is essential to elongate their lifetime and …

Metal–organic frameworks (MOFs) have premium exceptional properties for a variety of
functions, such as gas separation and storage and catalysis. The large variety of possible …