Chemists at the University of Oxford have resolved the decade-old mystery of how hard carbon forms atom by atom... Seventy-five years after Rosalind Franklin’s foundational research into non-graphitising carbons, chemists at the University of Oxford have resolved the decade-old mystery…
Oxford chemists used machine learning-driven atomistic simulations to show how the polymer PVDC breaks down into hard carbon, whose five- and seven-membered carbon rings explain why the material resists forming graphite.
Machine learning models trained on finite element simulations predicted the photoionization cross section of a donor impurity in a GaAs/AlGaAs quantum dot–ring nanostructure with coefficients of determination above 0.9999.
By far, the most popular method in quantum chemistry and material science is Density Functional Theory (DFT) because it combines modest cost with relatively high accuracy. The use of DFT blossomed after the introduction of hybrid DFT by Becke in…
A hybrid framework combining quantum-annealing-based feature selection with PCA reduced carbon-emissions prediction errors by 4 to 7 percent compared with classical dimensionality-reduction methods across 270 experiments. Quantum Annealing Meets PCA to Sharpen Carbon Emissions Predictions News Source: Sloane Callahan. (October 26, 2026). Quantum Annealing Meets…
Ivy Delaney has been working with neural networks and machine learning since the mid-nineties, back when a couple of hidden layers and a long afternoon of training counted as ambitious. She has watched the field go from academic curiosity to…
Newswise — The electronic structure, which refers to the arrangement of electrons in matter, plays a critical role in both fundamental and applied research areas like drug design and energy storage. Machine learning takes materials modeling into new era Deep learning…
The IAA-CSIC Severo Ochoa Advanced School "Where skies meet: multidisciplinary views of planet and exoplanet atmospheres" is designed for researchers interested in the study of planetary atmospheres both in the Solar System […]\n [astro-ph.GA] The interpretation of interstellar aromatic…
Bioengineer.org The calculations treated an isolated molecule, however, so they did not include intermolecular interactions or crystal-packing effects. That limitation matters because no X-ray structure was available for direct comparison. The researchers instead compared calculated bond lengths and angles…
Bioengineer.org Neural Network Potentials Reveal Hidden Hydrogen Chemistry Inside Silicon Platelets The central difficulty in studying hydrogen-induced platelets has always been one of scale. Density functional theory, the workhorse of first-principles materials simulation, can compute the energies and forces…
Calculating molecules from quantum mechanics: density functional theory, electronic-structure methods and ab initio calculations of molecules and materials.
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