1H high field electron-nuclear double resonance spectroscopy at 263 GHz/9.4 T.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of magnetic resonance"
DOI: 10.1016/j.jmr.2019.04.001
Abstract: We present and discuss the performance of 1H electron-nuclear double resonance (ENDOR) at 263 GHz/9.4 T by employing a prototype, commercial quasi optical spectrometer. Basic instrumental features of the setup are described alongside a comprehensive characterization of… read more here.
Keywords: 263 ghz; resonance; endor; spectroscopy ... See more keywords
Real-Space and Real-Time Propagation for Correlated Electron-Nuclear Dynamics Based on Exact Factorization.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00939
Abstract: We present coupled equations of motion for correlated electron-nuclear dynamics for real-space and real-time propagation with a proper electron-nuclear correlation (ENC) from the exact factorization. Since the original ENC term from the exact factorization is… read more here.
Keywords: time; real space; space real; time propagation ... See more keywords
Factorized Electron-Nuclear Dynamics with an Effective Complex Potential.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01019
Abstract: We present a quantum dynamics approach for molecular systems based on wave function factorization into components describing the light and heavy particles, such as electrons and nuclei. The dynamics of the nuclear subsystem can be… read more here.
Keywords: factorized electron; function; wave function; potential ... See more keywords
Entanglement in the Born-Oppenheimer Approximation.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.6b00959
Abstract: The role of electron-nuclear entanglement on the validity of the Born-Oppenheimer (BO) approximation is investigated. Although nonadiabatic couplings generally lead to entanglement and to a failure of the BO approximation, surprisingly the degree of electron-nuclear… read more here.
Keywords: entanglement born; born oppenheimer; approximation; oppenheimer approximation ... See more keywords
Detection of Water Molecules on the Radical Transfer Pathway of Ribonucleotide Reductase by 17O Electron–Nuclear Double Resonance Spectroscopy
Sign Up to like & getrecommendations! Published in 2021 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.1c01359
Abstract: The role of water in biological proton-coupled electron transfer (PCET) is emerging as a key for understanding mechanistic details at atomic resolution. Here we demonstrate 17O high-frequency electron–nuclear double resonance (ENDOR) in conjunction with H217O-labeled… read more here.
Keywords: double resonance; nuclear double; water; water molecules ... See more keywords
The Elusive 5′-Deoxyadenosyl Radical: Captured and Characterized by Electron Paramagnetic Resonance and Electron Nuclear Double Resonance Spectroscopies
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.9b05926
Abstract: The 5′-deoxyadenosyl radical (5′-dAdo·) abstracts a substrate H atom as the first step in radical-based transformations catalyzed by adenosylcobalamin-dependent and radical S-adenosyl-l-methionine (RS) enzymes. Notwithstanding its central biological role, 5′-dAdo· has eluded characterization despite efforts… read more here.
Keywords: electron; electron nuclear; deoxyadenosyl radical; paramagnetic resonance ... See more keywords