FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4383875312> ?p ?o ?g. }

• W4383875312 endingPage "11601" @default.
• W4383875312 startingPage "11589" @default.
• W4383875312 abstract "X-ray spectroscopies, by their high selectivity and sensitivity to the chemical environment around the atoms probed, provide significant insights into the electronic structures of molecules and materials. Interpreting experimental results requires reliable theoretical models, accounting for environmental, relativistic, electron correlation, and orbital relaxation effects in a balanced manner. In this work, we present a protocol for the simulation of core excited spectra with damped response time-dependent density functional theory based on the Dirac-Coulomb Hamiltonian (4c-DR-TD-DFT), in which environmental effects are accounted for through the frozen density embedding (FDE) method. We showcase this approach for the uranium M4- and L3-edges and oxygen K-edge of the uranyl tetrachloride (UO2Cl42-) unit as found in a host Cs2UO2Cl4 crystal. We have found that the 4c-DR-TD-DFT simulations yield excitation spectra that very closely match the experiment for the uranium M4-edge and the oxygen K-edge, with good agreement for the broad experimental spectra for the L3-edge. By decomposing the complex polarizability in terms of its components, we have been able to correlate our results with angle-resolved spectra. We have observed that for all edges, but in particular the uranium M4-edge, an embedded model in which the chloride ligands are replaced by an embedding potential reproduces rather well the spectral profile obtained for UO2Cl42-. Our results underscore the importance of the equatorial ligands to simulating core spectra at both uranium and oxygen edges." @default.
• W4383875312 created "2023-07-12" @default.
• W4383875312 creator A5029276332 @default.
• W4383875312 creator A5090366066 @default.
• W4383875312 date "2023-07-11" @default.
• W4383875312 modified "2023-10-14" @default.
• W4383875312 title "Core Excitations of Uranyl in Cs₂UO₂Cl₄ from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations" @default.
• W4383875312 cites W1481889201 @default.
• W4383875312 cites W1495780896 @default.
• W4383875312 cites W1966909878 @default.
• W4383875312 cites W1967440948 @default.
• W4383875312 cites W1971818787 @default.
• W4383875312 cites W1972782299 @default.
• W4383875312 cites W1973033205 @default.
• W4383875312 cites W1973336827 @default.
• W4383875312 cites W1989854295 @default.
• W4383875312 cites W1992525338 @default.
• W4383875312 cites W2000500972 @default.
• W4383875312 cites W2008150552 @default.
• W4383875312 cites W2008337966 @default.
• W4383875312 cites W2008835782 @default.
• W4383875312 cites W2010126964 @default.
• W4383875312 cites W2016249727 @default.
• W4383875312 cites W2024533005 @default.
• W4383875312 cites W2031662233 @default.
• W4383875312 cites W2037883956 @default.
• W4383875312 cites W2050259998 @default.
• W4383875312 cites W2050415506 @default.
• W4383875312 cites W2051921500 @default.
• W4383875312 cites W2055770627 @default.
• W4383875312 cites W2057180811 @default.
• W4383875312 cites W2062852634 @default.
• W4383875312 cites W2062872150 @default.
• W4383875312 cites W2063586420 @default.
• W4383875312 cites W2067664829 @default.
• W4383875312 cites W2069106944 @default.
• W4383875312 cites W2070381529 @default.
• W4383875312 cites W2072170320 @default.
• W4383875312 cites W2073261169 @default.
• W4383875312 cites W2074048771 @default.
• W4383875312 cites W2093549041 @default.
• W4383875312 cites W2100344868 @default.
• W4383875312 cites W2114982976 @default.
• W4383875312 cites W2116373706 @default.
• W4383875312 cites W2117197597 @default.
• W4383875312 cites W2123908305 @default.
• W4383875312 cites W2135455598 @default.
• W4383875312 cites W2141100315 @default.
• W4383875312 cites W2150345533 @default.
• W4383875312 cites W2167166362 @default.
• W4383875312 cites W2302405803 @default.
• W4383875312 cites W2312547474 @default.
• W4383875312 cites W2323247770 @default.
• W4383875312 cites W2335006220 @default.
• W4383875312 cites W2335409959 @default.
• W4383875312 cites W2357833554 @default.
• W4383875312 cites W2434108238 @default.
• W4383875312 cites W2473110875 @default.
• W4383875312 cites W2528871241 @default.
• W4383875312 cites W2532193214 @default.
• W4383875312 cites W2575395989 @default.
• W4383875312 cites W2616961740 @default.
• W4383875312 cites W2727610766 @default.
• W4383875312 cites W2769719582 @default.
• W4383875312 cites W2770534062 @default.
• W4383875312 cites W2777506985 @default.
• W4383875312 cites W2787241553 @default.
• W4383875312 cites W2793004311 @default.
• W4383875312 cites W2808363004 @default.
• W4383875312 cites W2884927300 @default.
• W4383875312 cites W2890425083 @default.
• W4383875312 cites W2891599729 @default.
• W4383875312 cites W2898707915 @default.
• W4383875312 cites W2898871380 @default.
• W4383875312 cites W2912834459 @default.
• W4383875312 cites W2913120214 @default.
• W4383875312 cites W2921358692 @default.
• W4383875312 cites W2922978426 @default.
• W4383875312 cites W2926421617 @default.
• W4383875312 cites W2939341762 @default.
• W4383875312 cites W2940036533 @default.
• W4383875312 cites W2963787754 @default.
• W4383875312 cites W2965669125 @default.
• W4383875312 cites W2967258758 @default.
• W4383875312 cites W2968422175 @default.
• W4383875312 cites W2971930473 @default.
• W4383875312 cites W2978868565 @default.
• W4383875312 cites W2990576081 @default.
• W4383875312 cites W2995121391 @default.
• W4383875312 cites W3000177710 @default.
• W4383875312 cites W3003539161 @default.
• W4383875312 cites W3003778691 @default.
• W4383875312 cites W3009298972 @default.
• W4383875312 cites W3014277971 @default.
• W4383875312 cites W3015785377 @default.
• W4383875312 cites W3015958843 @default.
• W4383875312 cites W3083998641 @default.
• W4383875312 cites W3089761724 @default.

• next