English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We formulate a one-center non-orthogonal configuration interaction singles(1C-NOCIS) theory for the computation of core excited states of an initialsinglet state with two unpaired electrons. This model, which we refer to as1C-NOCIS two-electron open-shell (2eOS), is appropriate for computing theK-edge near-edge X-ray absorption spectra (NEXAS) of the valence excited statesof closed-shell molecules relevant to pump-probe time-resolved (TR) NEXASexperiments. With inclusion of core hole relaxation effects and explicit spinadaptation, 1C-NOCIS 2eOS requires mild shifts to match experiment, is free ofartifacts due to spin contamination, and can capture the high-energy region ofthe spectrum beyond the transitions into the singly occupied molecular orbitals(SOMO). Calculations on water and thymine illustrate the different key featuresof excited-state NEXAS, namely the core-to-SOMO transition as well as shiftsand spin-splittings in the transitions analogous to those of the ground state.Finally, simulations of the TR-NEXAS of acetylacetone after excitation onto itspi to pi-star singlet excited state at the carbon K-edge - an experimentcarried out recently - showcases the ability of 1C-NOCIS 2eOS to efficientlysimulate NEXAS based on non-adiabatic molecular dynamics simulations.

journal of chemical theory and computation

Generalization of one-center non orthogonal configuration interaction  singles to open shell singlet reference states: Theory and application to  valence-core pump-probe states in acetylacetone