#RobSelects paper of the week #JCTC: Implementing computationally efficient and precise second-order derivatives for an equivariant graph neural network architecture for molecules via automatic differentiation. #aichem https://doi.org/10.1021/acs.jctc.4c01790

#RobSelects paper of the week #JCTC: Domain-Based Local Pair Natural Orbital-Random Phase Approximation implementation provides accurate correlation energies at a significantly reduced scaling. #compchem https://doi.org/10.1021/acs.jctc.4c01540

#RobSelects paper of the week #JCTC: Investigating CCSD(T) overbinding in pi-complexes through systematic scaling with system size. #compchem https://doi.org/10.1021/acs.jctc.4c01512

This got virtually no attention yesterday, and it was at a community college in Louisville blocks away from the bank massacre. And the suspects are still on the loose…
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RT @OfficialKYChick
There was another shooting in Louisville yesterday and young Black girl was shoot at #JCTC . Praying that she makes a speedy recovery. https://www.courier-journal.com/story/news/crime/2023/04/10/1-killed-1-injured-in-shooting-outside-jctc-buil…
https://twitter.com/OfficialKYChick/status/1645886491250380804

#RobSelects paper of the week #JCTC: Tensor processing units (TPUs) for density functional theory simulations demonstrated on clusters of up to 10327 water molecules. #compchem https://doi.org/10.1021/acs.jctc.2c00876