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Showing 1 to 4 of 4 for “"non-Born-Oppenheimer"”.
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Electron-proton nonadiabaticity: characterization and development of non-Born-Oppenheimer electronic structure methods
… 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 applications and bioenzymatic processes. The breakdown of the Born-Oppenheimer approximation …
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Development of non-born-Oppenheimer methods for ground and excited state molecular properties
… quantum mechanical level. NEO does not make the Born-Oppenheimber approximation between electrons and select protons, and therefore has great potential in applications to non-Born-Oppenheimer processes such as proton-coupled electron transfer (PCET). Additionally, NEO can also capture nuclear …
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Development of multicomponent coupled-cluster theory and its application to nanoclusters and molecular systems
… and computational methods are based upon the Born-Oppenheimer approximation. This approximation greatly simplifies the search for a wave function that describes all electrons and nuclei in a chemical system. This is accomplished by assuming that the motion of nuclei and electrons are vastly …
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Tensor network states simulations of exciton-phonon quantum dynamics for applications in artifcial light-harvesting
… With TTNS it is possible to simulate exciton-phonon quantum dynamics from small molecules to larger complexes, modelled as an open quantum system with multiple bosonic environments. After benchmarking the method on the minimal spin-boson model by reproducing ground state properties and dynamics …