A thread of Taylor Swift as #compchem books. Inspired by Stuart Cantrill and Anna is on Instagram. #chemtwitter 1. Quantum Chemistry Szabo and Ostlund

I'm very pleased to announce that my latest work on calculating electron/energy transfer rate constants in the Marcus Inverted regime beyond the Fermi's Golden Rule regime has just been published in The Journal of Chemical Physics. doi.org/10.1063/5.0218…

Just to inaugurate this as my professional/serious account, I'll post a brief summary of previous work.

Here we describe haptotropic shifts on transition-metal–[5]cumulene complexes employing QTAIM and ELI-D. We showed that the M–C bond closer to terminal groups is significantly weakened by steric interactions, favouring different tautomers …mistry-europe.onlinelibrary.wiley.com/doi/10.1002/ej…

On these papers we employ non-adiabatic transition state theory to describe spin transitions on metallic clusters. For Al6 we rationalise its experimentally found non-zero magnetic moment by a dynamic mixture between singlet and triplet states. pubs.acs.org/doi/10.1021/ac…

(finally out 🚨!!) Normalizing flows for orbital-free DFT doi.org/10.1088/2632-2… Machine Learning: Science and Technology #compchem

About 5 years in the making, here it is: The first simulation of chemical dynamics on a quantum computer! "Experimental Quantum Simulation of Chemical Dynamics" arxiv.org/pdf/2409.04044

Been working on "Magic state cultivation: growing T states as cheap as CNOT gates" all year. It's finally out: arxiv.org/abs/2409.17595 The reign of the T gate is coming to an end. It's now nearly the cost of a lattice surgery CNOT gate, and I bet there's more improvements yet.

Only 72,376 qubits are required to run DOOM on a quantum computer. github.com/Lumorti/Quando…

🍕 celebration at the ChemAI-Lab! 2 Neurips workshops paper accepted!! #AI4MAT NMR and IR spectra-to- structure a multimodal approach Machine Learning And The Physical Sciences GFlowNets for Hamiltonian decomposition Isaac Huidobro Meezs (Papers will be posted soon!) #compchem

Simulating electronic structure on bosonic quantum computers. arxiv.org/abs/2404.10222