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- W4280496956 endingPage "3686" @default.
- W4280496956 startingPage "3671" @default.
- W4280496956 abstract "Explicit embedding methods combined with the complex polarization propagator (CPP) enable the modeling of spectroscopy for increasingly complex systems with a high density of states. We present the first derivation and implementation of the CPP in four- and exact-two-component (X2C) polarizable embedding (PE) frameworks. We denote the developed methods PE-4c-CPP and PE-X2C-CPP, respectively. We illustrate the methods by estimating the solvent effect on ultraviolet-visible (UV-vis) and X-ray atomic absorption (XAS) spectra of [Rh(H2O)6]3+ and [Ir(H2O)6]3+ immersed in aqueous solution. We moreover estimate solvent effects on UV-vis spectra of a platinum complex that can be photochemically activated (in water) to kill cancer cells. Our results clearly show that the inclusion of the environment is required: UV-vis and (to a lesser degree) XAS spectra can become qualitatively different from vacuum calculations. Comparison of PE-4c-CPP and PE-X2C-CPP methods shows that X2C essentially reproduces the solvent effect obtained with the 4c methods." @default.
- W4280496956 created "2022-05-22" @default.
- W4280496956 creator A5008530929 @default.
- W4280496956 creator A5081168473 @default.
- W4280496956 date "2022-05-13" @default.
- W4280496956 modified "2023-09-26" @default.
- W4280496956 title "Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks" @default.
- W4280496956 cites W1525017613 @default.
- W4280496956 cites W1580385512 @default.
- W4280496956 cites W1695379209 @default.
- W4280496956 cites W1966594605 @default.
- W4280496956 cites W1976499671 @default.
- W4280496956 cites W1977188687 @default.
- W4280496956 cites W1981937122 @default.
- W4280496956 cites W1982595935 @default.
- W4280496956 cites W1983067951 @default.
- W4280496956 cites W1984694436 @default.
- W4280496956 cites W1985475082 @default.
- W4280496956 cites W1988091937 @default.
- W4280496956 cites W1995600958 @default.
- W4280496956 cites W1996357883 @default.
- W4280496956 cites W1997151511 @default.
- W4280496956 cites W2001750560 @default.
- W4280496956 cites W2004303971 @default.
- W4280496956 cites W2004940467 @default.
- W4280496956 cites W2008213981 @default.
- W4280496956 cites W2008513459 @default.
- W4280496956 cites W2009761749 @default.
- W4280496956 cites W2010651235 @default.
- W4280496956 cites W2015723183 @default.
- W4280496956 cites W2023271753 @default.
- W4280496956 cites W2024142055 @default.
- W4280496956 cites W2024689404 @default.
- W4280496956 cites W2024921072 @default.
- W4280496956 cites W2025158009 @default.
- W4280496956 cites W2030380628 @default.
- W4280496956 cites W2030687437 @default.
- W4280496956 cites W2030864702 @default.
- W4280496956 cites W2031662233 @default.
- W4280496956 cites W2032518121 @default.
- W4280496956 cites W2036514929 @default.
- W4280496956 cites W2038431436 @default.
- W4280496956 cites W2042303231 @default.
- W4280496956 cites W2043111268 @default.
- W4280496956 cites W2046412723 @default.
- W4280496956 cites W2050397798 @default.
- W4280496956 cites W2052677190 @default.
- W4280496956 cites W2053678197 @default.
- W4280496956 cites W2055272594 @default.
- W4280496956 cites W2055416238 @default.
- W4280496956 cites W2058363175 @default.
- W4280496956 cites W2058398316 @default.
- W4280496956 cites W2062852634 @default.
- W4280496956 cites W2064821379 @default.
- W4280496956 cites W2065587382 @default.
- W4280496956 cites W2068228867 @default.
- W4280496956 cites W2068617439 @default.
- W4280496956 cites W2069082450 @default.
- W4280496956 cites W2070336529 @default.
- W4280496956 cites W2071072703 @default.
- W4280496956 cites W2071473562 @default.
- W4280496956 cites W2074170565 @default.
- W4280496956 cites W2074256388 @default.
- W4280496956 cites W2078118504 @default.
- W4280496956 cites W2078146328 @default.
- W4280496956 cites W2078369271 @default.
- W4280496956 cites W2078626575 @default.
- W4280496956 cites W2078783134 @default.
- W4280496956 cites W2083635765 @default.
- W4280496956 cites W2086569366 @default.
- W4280496956 cites W2086957099 @default.
- W4280496956 cites W2089298986 @default.
- W4280496956 cites W2090953162 @default.
- W4280496956 cites W2091104071 @default.
- W4280496956 cites W2092603077 @default.
- W4280496956 cites W2094642658 @default.
- W4280496956 cites W2095116610 @default.
- W4280496956 cites W2095407579 @default.
- W4280496956 cites W2110872379 @default.
- W4280496956 cites W2112058742 @default.
- W4280496956 cites W2117197597 @default.
- W4280496956 cites W2117546220 @default.
- W4280496956 cites W2123908305 @default.
- W4280496956 cites W2143981217 @default.
- W4280496956 cites W2145320635 @default.
- W4280496956 cites W2147886432 @default.
- W4280496956 cites W2152638263 @default.
- W4280496956 cites W2154278700 @default.
- W4280496956 cites W2165835077 @default.
- W4280496956 cites W2169858698 @default.
- W4280496956 cites W2169975692 @default.
- W4280496956 cites W2255052572 @default.
- W4280496956 cites W2287953020 @default.
- W4280496956 cites W2300185773 @default.
- W4280496956 cites W2302405803 @default.
- W4280496956 cites W2319979098 @default.
- W4280496956 cites W2321842368 @default.
- W4280496956 cites W2343027537 @default.