News
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Transiently delocalized states enhance hole mobility in organic molecular semiconductors
Increasing electrical conductivity with insulating groups. Organic semiconducting crystals are carbon-based materials in which molecules are held together by weak intermolecular forces. These materials can conduct electrical current owing to the presence of relatively unbound and, in some cases, partially delocalized electrons across several molecular units. These microscopic properties lead to both mechanical flexibility and…
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Stability and reactivity of metal nanoclusters supported on transition metal carbides
Human activity has increased the amount of methane and carbon dioxide in the atmosphere, contributing to climate change. Therefore, there is an imperative for the transformation of these two gases into useful chemicals. To this end, we have employed state-of-the-art computer simulation techniques to find novel efficient catalysts for the the conversion of methane and…
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Tuning the mechanical properties of dicyanamide-based molecular perovskites
Caloric systems, capable of heating and cooling environments in response to a change in external conditions, are in ever increasing demand, be it in fridges, freezers, air conditioning or radiators. Typically, these systems are based on the latent heat absorbed or emitted during a liquid to solid phase transition; this is the same effect that…