20 citations · 65 across the 8 of their papers we have counts for
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physics.chem-ph2024★ 18 cited
Multiscale Embedding for Quantum Computing
Leah P. Weisburn, Minsik Cho, Moritz Bensberg +3
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quant…
physics.chem-ph2024★ 4 cited
MP2-based composite extrapolation schemes can predict core-ionization energies for first-row elements with coupled-cluster level accuracy
Anton Morgunov, Henry K. Tran, Oinam Romesh Meitei +2
X-ray photoelectron spectroscopy (XPS) measures core-electron binding energies (CEBEs) to reveal element-specific insights into chemical environment and bonding. Accurate theoretic…