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Chemistry

Ab-Initio Calculation of Heavier Elements

Create accurate, thoroughly benchmarked calculations for elements beyond the second row of the periodic table, for clusters of 3 or more atoms. Could complement 29.5.

Resources (2)

The Chromium Dimer: Closing a Chapter of Quantum Chemistry
Research and Reviews
The 100-protein NMR spectra dataset: A resource for biomolecular NMR data analysis
Technology Seed

R&D Gaps (1)

In-Silico Molecular Simulation Is Slow and Kludgy

Chemistry
In-silico molecular simulation has not received the necessary push, despite the promise of machine learning-based surrogate models. Moreover, advancements in quantum chemistry—both AI accelerated and quantum/ASIC-enabled—remain underexploited.
Chemistry
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