Non-stoichiometric protic ionic liquids
status: accepted
Ab initio treatment of molecular Coster-Kronig decay using complex-scaled equation-of-motion coupled-cluster theory
Vacancies in the L1 shell of atoms and molecules can decay non-radiatively via Coster-Kronig decay whereby the vacancy is filled by an electron from the L2,3 shell while a second electron is emitted into the ionization continuum. This process is akin to Auger decay, but in contrast to Auger electrons, Coster-Kronig electrons have rather low kinetic...
Probing the Roles of Temperature and Cooperative Effects in Chirality-Induced Spin Selectivity: Photoelectron Spin Polar...
We investigate the roles of molecular vibrations and intermolecular interactions in the mechanism underlying chirality-induced spin selectivity (CISS) in monolayers of helical tetrapyrrole (TPBT) molecules. The spin polarization of photoelectrons emitted from TPBT-functionalized Cu(111) surfaces was measured as a function of the temperature and the...
Electronic stopping cross section for He in Ru, derived from RBS spectra
status: published
Rashba-Type Band Splitting Effect in 2D (PEA)2PbI4 Perovskites and Its Impact on Exciton-Phonon Coupling
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Despite a few recent reports on Rashba effects in two-dimensional (2D) Ruddlesden-Popper (RP) hybrid perovskites, the precise role of organic spacer cations in influencing Rashba band splitting remains unclear. Here, using a combination of temperature-dependent two-photon photoluminescence (2PPL) and time-resolved photoluminescence spectroscopy, al...
Radiative lifetime of the A 2Π 1 / 2 state in RaF with relevance to laser cooling
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status: published
Full optimization of dynamic nuclear polarization on a 1 tesla benchtop polarizer with hyperpolarizing solids
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Hyperpolarization by dissolution dynamic nuclear polarization (dDNP) provides the opportunity to dramatically increase the weak nuclear magnetic resonance (NMR) signal of liquid molecular targets using the high polarization of electron radicals. Unfortunately, the solution-state hyperpolarization can only be accessed once since freezing and melting...
Gaseous inhibition of the transsulfuration pathway by cystathionine β-synthase
The transsulfuration pathway plays a key role in mammals for maintaining the balance between cysteine and homocysteine, whose concentrations are critical in several biochemical processes. Human cystathionine β-synthase is a heme-containing, pyridoxal 5'-phosphate (PLP)-dependent enzyme found in this pathway. The heme group does not participate dire...
The Fe-MAN Challenge: Ferrates-Microkinetic Assessment of Numerical Quantum Chemistry
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Organometallic species, such as organoferrate ions, are prototypical nucleophiles prone to reacting with a wide range of electrophiles, including proton donors. In solution, the operation of dynamic equilibria and the simultaneous presence of several organometallic species severely complicate the analysis of these fundamentally important reactions....
A machine learning approach to self-consistent RBS data analysis and combined uncertainty evaluation
status: published
