Global ETD Search
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Showing 1 to 1 of 1 for “"diabatization"”.
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Electron-proton nonadiabaticity: characterization and development of non-Born-Oppenheimer electronic structure methods
Nuclear quantum effects such as zero-point energy and hydrogen tunneling play an important role in a wide variety of chemical reactions. Moreover, non-Born-Oppenheimer effects are important in reactions such as proton-coupled electron transfer (PCET), which are integral to various electrocatalytic …