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Showing 2014 · physics.chem-phShow all
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physics.chem-ph2014★ 76 cited
Quantum effects in the diffusion of hydrogen on Ru(0001)
Eliza M. McIntosh, K. Thor Wikfeldt, John Ellis +2
An understanding of hydrogen diffusion on metal surfaces is important, not just for its role in heterogeneous catalysis and hydrogen fuel cell technology, but also because it provi…
physics.chem-ph2014★ 37 cited
Renormalization of myoglobin-ligand binding energetics by quantum many-body effects
Cedric Weber, Daniel J. Cole, David D. O'Regan +1
We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken…