https://aiscience.uk/tags/dft/ Recent content in DFT on AI Science Report Hugo en-us Sun, 19 Jul 2026 00:00:00 +0800 https://aiscience.uk/posts/phosphorus-ceria-formaldehyde-catalyst/ Sun, 19 Jul 2026 00:00:00 +0800 https://aiscience.uk/posts/phosphorus-ceria-formaldehyde-catalyst/ <p>Your new furniture probably made the air in your living room more toxic than a busy highway. That sharp, eye-watering smell from pressed-wood cabinets and laminate flooring is formaldehyde, a carcinogen the World Health Organization has flagged as a serious indoor air threat. Now, a team of French and Tunisian researchers thinks a cheap, abundant element could hold the key to scrubbing it out of the air at room temperature.</p> https://aiscience.uk/posts/predicting-novel-stable-materials-synthesis-screening/ Fri, 03 Jul 2026 00:00:00 +0800 https://aiscience.uk/posts/predicting-novel-stable-materials-synthesis-screening/ <p>Every year, computational chemists publish lists of new materials that, according to their calculations, should be stable. The structures are plausible. The energies are negative. The phonon spectra show no imaginary frequencies. The papers get published. Then nothing happens.</p> <p>There is a reason for that silence. The gap between a theoretically stable crystal and something you can actually synthesize in a lab — something that survives on a benchtop, in air, at room temperature — is wide enough to swallow entire classes of predicted materials. A material predicted by density functional theory may be stable at zero Kelvin in vacuum, but fall apart the moment a postdoc tries to grow it on a substrate.</p> <p>Now a collaboration between Toyota Research Institute, Toyota Central R&amp;D Labs, and the University of Tokyo has built a framework that might finally close that gap. Their approach, described in a preprint posted to arXiv on July 2, takes a list of 894 computationally stable materials and winnows it down to 25 that are actually worth trying to make in a lab.</p>