unlock
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Chemistry
Neural networks unlock the potential of high-entropy carbonitrides in extreme environments
The crystal structures of high-entropy carbide and carbonitride (TiZrTaHfNb)C0.75N0.25 were simulated at 3000, 3500, 4000, and 4500 K (liquid), respectively. The inset shows the nonmetallic sublattice. Carbon atoms are shown in gray and nitrogen in red. Credit: Alexander Kvashnin et al. Melting point is one of the most important measurements of material properties and informs the potential applications of materials…
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Chemistry
New computational insights unlock the potential of photocatalysis using Marcus theory
Credit: ICIQ Dr. Albert Solé-Daura and Professor Feliu Maseras investigated the application of Marcus theory, traditionally used to model electron transfer, to estimate the free energy barrier underlying the energy transfer (EnT) process. These results confirm that Marcus theory can be effectively applied in combination with density functional theory (DFT) calculations to predict the EnT barrier height, facilitating computational studies…
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