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Real-time electronic structure methods provide an unprecedented view of electron dynamics and ultrafast spectroscopy on the atto- and femtosecond time scale with vast potential to yield new insights into the electronic behavior of molecules and materials. In this Review, we discuss the fundamental...
The quantum mechanical treatment of both electrons and nuclei is crucial in nonadiabatic dynamical processes such as proton-coupled electron transfer. The nuclear−electronic orbital (NEO) method provides an elegant framework for including nuclear quantum effects beyond the Born–Oppenheimer...
Last updated on 2024-02-11T22:41:43+00:00 by LN Anderson PNNL DataHub NIAID Program Project: Modeling Host Responses to Understand Severe Human Virus Infections, Multi-Omic Viral Dataset Catalog Collection Background The National Institute of Allergy and Infectious Diseases (NIAID) "Modeling Host...
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