News
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Leveraging transfer learning for accurate estimation of ionic migration barriers in solids
Machine learning for faster discovery of ion-conducting materials Fast ion transport underpins key technologies such as batteries, fuel cells and sensors, but it is difficult to probe experimentally and expensive […]
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Harmonic-to-anharmonic thermodynamic integration made simple using REG TI
The state-of-the-art method to predict the free energy of solids (a central thermodynamic quantity) is thermodynamic integration. Unfortunately, this approach has a failure mode for systems with local or global […]
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Structure–Property Relationships of Near-Infrared Cyanine Dyes: Chalcogen-Driven Singlet Oxygen Generation with High Fluorescence Efficiency
We developed and studied eight new dyes that absorb and emit light in the near-infrared region, which is invisible to the human eye but very useful in medical and imaging […]