The Amsterdam Modeling Suite played an important role in this sample of highlights from the recent chemistry and physics literature. Information and illustrations were checked with or obtained from the authors.
The Random Phase Approximation (RPA) is a state-of-the art method for the accurate description of electron correlation effects, which does not suffer from the divergences of MP2 for large molecules and small HOMO-LUMO gaps. However,...
Magnesium-based batteries are being actively researched, with Mg being more abundant and having a higher theoretical energy density than Li. Consequently, suitable electrolytes for magnesium-ion batteries are being actively pursued. A recent publication introduced a...
Researchers from the University of Amsterdam investigated the effects of twisting an electron donor-acceptor molecule. The conformational dependence of the matrix element for spin–orbit coupling (SOCME) and of the electronic coupling for charge separation are...
Using graphene (Gr) and glassy carbon (GC) as building blocks, recently a hybrid material with superior electrical and electrochemical properties was introduced. 2D monolayer graphene is considered as the gold-standard for electrical conductivity with its...
Computational scientists at the North Dakota State University have published a paper where they described how they used a reactive molecular dynamics to study the physical and chemical degradation in polymeric epoxy network contaminated with...
High throughput computational screening of Metal Organic Frameworks (MOFs) has typically relied on either general force fields that lack accurate non-bonded interactions making adsorption studies impossible, or element-specific force fields that make wide-ranging predictive studies...
Sustainable composite materials are becoming more sought after and especially the development of novel degradable biocomposites from biological matter is a promising pathway to answering the increasing global demand for sustainable materials. Roumeli et al....
With the fluctuations in oil and gas prices, and the consequences of the COVID-19 outbreak, there is an even stronger increasing interest in transforming natural gas into value-added chemicals that have higher economical and strategic...
The BCL method is a theoretical framework to understand and predict dyes and their efficiency in solar cells. The method is comprehensively presented in a recent paper. It is based on a system of equations...
Nuclear magnetic resonance (NMR) spectroscopy is one of the most important analytical methods for elucidating chemical structures. Nevertheless, for some nuclei the range of possible chemical shifts is huge and corresponding NMR measurements are often...