Matches in SemOpenAlex for { <https://semopenalex.org/work/W2969482172> ?p ?o ?g. }
- W2969482172 endingPage "074111" @default.
- W2969482172 startingPage "074111" @default.
- W2969482172 abstract "Simulating optical spectra in the condensed phase remains a challenge for theory due to the need to capture spectral signatures arising from anharmonicity and dynamical effects, such as vibronic progressions and asymmetry. As such, numerous simulation methods have been developed that invoke different approximations and vary in their ability to capture different physical regimes. Here, we use several models of chromophores in the condensed phase and ab initio molecular dynamics simulations to rigorously assess the applicability of methods to simulate optical absorption spectra. Specifically, we focus on the ensemble scheme, which can address anharmonic potential energy surfaces but relies on the applicability of extreme nuclear-electronic time scale separation; the Franck-Condon method, which includes dynamical effects but generally only at the harmonic level; and the recently introduced ensemble zero-temperature Franck-Condon approach, which straddles these limits. We also devote particular attention to the performance of methods derived from a cumulant expansion of the energy gap fluctuations and test the ability to approximate the requisite time correlation functions using classical dynamics with quantum correction factors. These results provide insights as to when these methods are applicable and able to capture the features of condensed phase spectra qualitatively and, in some cases, quantitatively across a range of regimes." @default.
- W2969482172 created "2019-08-29" @default.
- W2969482172 creator A5009969515 @default.
- W2969482172 creator A5038738989 @default.
- W2969482172 creator A5054378080 @default.
- W2969482172 creator A5060776058 @default.
- W2969482172 creator A5069747836 @default.
- W2969482172 date "2019-08-21" @default.
- W2969482172 modified "2023-10-12" @default.
- W2969482172 title "Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches" @default.
- W2969482172 cites W1553752025 @default.
- W2969482172 cites W1596845954 @default.
- W2969482172 cites W1664802333 @default.
- W2969482172 cites W1963563633 @default.
- W2969482172 cites W1966137227 @default.
- W2969482172 cites W1966551066 @default.
- W2969482172 cites W1971654288 @default.
- W2969482172 cites W1971988017 @default.
- W2969482172 cites W1973229024 @default.
- W2969482172 cites W1973336827 @default.
- W2969482172 cites W1973904414 @default.
- W2969482172 cites W1978123302 @default.
- W2969482172 cites W1978766951 @default.
- W2969482172 cites W1979891593 @default.
- W2969482172 cites W1981194820 @default.
- W2969482172 cites W1984098954 @default.
- W2969482172 cites W1995569888 @default.
- W2969482172 cites W1996376045 @default.
- W2969482172 cites W1997151511 @default.
- W2969482172 cites W1999392705 @default.
- W2969482172 cites W2000539509 @default.
- W2969482172 cites W2003914646 @default.
- W2969482172 cites W2005466686 @default.
- W2969482172 cites W2006206467 @default.
- W2969482172 cites W2009836637 @default.
- W2969482172 cites W2012027528 @default.
- W2969482172 cites W2012765211 @default.
- W2969482172 cites W2017805558 @default.
- W2969482172 cites W2020083221 @default.
- W2969482172 cites W2021352796 @default.
- W2969482172 cites W2026467865 @default.
- W2969482172 cites W2032224966 @default.
- W2969482172 cites W2038947610 @default.
- W2969482172 cites W2039686868 @default.
- W2969482172 cites W2042426345 @default.
- W2969482172 cites W2042449338 @default.
- W2969482172 cites W2047224922 @default.
- W2969482172 cites W2050485262 @default.
- W2969482172 cites W2056184581 @default.
- W2969482172 cites W2058055035 @default.
- W2969482172 cites W2058970057 @default.
- W2969482172 cites W2062852634 @default.
- W2969482172 cites W2063639336 @default.
- W2969482172 cites W2064072409 @default.
- W2969482172 cites W2065489056 @default.
- W2969482172 cites W2066148764 @default.
- W2969482172 cites W2069006374 @default.
- W2969482172 cites W2071052974 @default.
- W2969482172 cites W2073996926 @default.
- W2969482172 cites W2074922904 @default.
- W2969482172 cites W2074974429 @default.
- W2969482172 cites W2082479893 @default.
- W2969482172 cites W2083622774 @default.
- W2969482172 cites W2090502695 @default.
- W2969482172 cites W2105576535 @default.
- W2969482172 cites W2117649850 @default.
- W2969482172 cites W2148601030 @default.
- W2969482172 cites W2153526944 @default.
- W2969482172 cites W2155740137 @default.
- W2969482172 cites W2163681071 @default.
- W2969482172 cites W2169565612 @default.
- W2969482172 cites W2180105454 @default.
- W2969482172 cites W2293250439 @default.
- W2969482172 cites W2325423990 @default.
- W2969482172 cites W2332585692 @default.
- W2969482172 cites W2336920314 @default.
- W2969482172 cites W2338155455 @default.
- W2969482172 cites W2413726045 @default.
- W2969482172 cites W2463931031 @default.
- W2969482172 cites W2512500988 @default.
- W2969482172 cites W2535857292 @default.
- W2969482172 cites W2543252439 @default.
- W2969482172 cites W2602339351 @default.
- W2969482172 cites W2602493154 @default.
- W2969482172 cites W2735404568 @default.
- W2969482172 cites W2754729743 @default.
- W2969482172 cites W2757131950 @default.
- W2969482172 cites W2765897135 @default.
- W2969482172 cites W2783934017 @default.
- W2969482172 cites W2793678406 @default.
- W2969482172 cites W2798821349 @default.
- W2969482172 cites W2810513851 @default.
- W2969482172 cites W2884940023 @default.
- W2969482172 cites W2886120629 @default.
- W2969482172 cites W2890745795 @default.
- W2969482172 cites W2891032361 @default.
- W2969482172 cites W3020947059 @default.
- W2969482172 cites W3022900486 @default.