#JCTC

2025-04-28

#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 doi.org/10.1021/acs.jctc.4c017

2025-03-10

#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 doi.org/10.1021/acs.jctc.4c015

2025-03-03

#RobSelects paper of the week #JCTC: Investigating CCSD(T) overbinding in pi-complexes through systematic scaling with system size. #compchem doi.org/10.1021/acs.jctc.4c015

Biggin Laboratory, Oxfordbigginlab@fediscience.org
2023-11-15

RT @JCIM_JCTC: Out Now: Virtual Issue from #JCTC 📝 Quantum Computing for Chemistry 📝

Explore all the papers today: t.co/ohUYzZqIgV…

2023-04-12

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. courier-journal.com/story/news
twitter.com/OfficialKYChick/st

2022-12-19

#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 doi.org/10.1021/acs.jctc.2c008

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