Accurate Vertical Electron Detachment Energies and Multiphoton Resonant Photoelectron Spectra of Biochromophore Anions in Aqueous Solution.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01082
Abstract: We introduce a new methodology for calculating vertical electron detachment energies (VDEs) of biologically relevant chromophores in their deprotonated anionic forms in aqueous solution. It combines a large-scale mixed DFT/EFP/MD approach with the high-level multireference… read more here.
Keywords: vertical electron; methodology; spectroscopy; water ... See more keywords
Electron Propagator Methods for Vertical Electron Detachment Energies of Anions: Benchmarks and Case Studies.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00736
Abstract: Ab initio electron propagator methods are efficient and accurate means of calculating vertical electron detachment energies of closed-shell, molecular anions with nuclei from the first three periods. Basis set extrapolations enable definitive comparisons between electron… read more here.
Keywords: propagator methods; order; electron detachment; electron ... See more keywords
Relativistic electron detachment energies and spin–orbit splittings from quasiparticle electron propagator calculations
Sign Up to like & getrecommendations! Published in 2020 at "Molecular Physics"
DOI: 10.1080/00268976.2019.1700314
Abstract: The P3+ (renormalized partial third–order) self–energy approximation has been highly successful in interpretation and prediction of photoelectron spectra of atoms, molecules and ions. This method is extended presently to heavier elements and the prediction of… read more here.
Keywords: spin orbit; electron propagator; electron detachment; detachment energies ... See more keywords
Total Electron Detachment and Induced Cationic Fragmentation Cross Sections for Superoxide Anion (O2−) Collisions with Benzene (C6H6) Molecules
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23031266
Abstract: In this study, novel experimental total electron detachment cross sections for O2− collisions with benzene molecules are reported for the impact energy range (10–1000 eV), as measured with a transmission beam apparatus. By analysing the… read more here.
Keywords: fragmentation; total electron; cross; electron detachment ... See more keywords