Computational Chemistry

Quantum computing’s first steps into chemistry

The young technology shows potential in molecular simulation and catalysis alongside classical computers

by Manny Morone
April 6, 2018


Credit: C&EN/ACS Productions

Chemists and computer scientists are working hard to make quantum computers work for them. In the wake of IBM publishing the quantum computational calculation of beryllium hydride’s ground state in September (Nature, 2017 DOI: 10.1038/nature23879), chemists are upping the complexity of their simulations and, they hope, putting quantum computers to use in fields like catalysis, materials science, and drug discovery. Our latest episode of Speaking of Chemistry looks into how they’re going about doing that.


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